/15H2O/15-agua-BF3/gas CONF34

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF34_orca
B	1.470826	-0.971520	-1.089501
F	2.843004	-0.614140	-0.914087
F	1.155340	-0.789676	-2.456181
F	1.309228	-2.320115	-0.772669
O	0.629670	-0.169045	-0.224439
H	-0.181491	-3.178787	-1.729286
H	-5.094875	-0.827240	2.289340
O	-0.638052	2.913283	-1.929764
H	-1.004881	3.735233	-2.260248
O	-2.551262	-2.362249	1.508437
H	-2.681352	-2.234083	0.467358
H	-0.055090	2.546288	-2.644510
H	-3.260777	-1.785733	1.982287
O	-0.949289	-3.198551	-2.315592
H	-0.667589	-2.675932	-3.069929
O	-4.183154	-0.771813	2.582225
H	-3.828642	0.117598	2.281229
O	1.577981	2.010324	2.773465
H	2.105758	1.192334	2.689987
H	1.535152	2.377944	1.877021
O	1.078742	1.829799	-3.621198
H	0.997774	0.880297	-3.461251
H	1.957739	2.039456	-3.275225
O	-2.874861	-1.955700	-0.910607
H	-2.231307	-2.451683	-1.471621
H	-2.697462	-1.007834	-1.058497
O	2.751116	-0.511934	2.392814
H	3.027302	-0.652753	1.482971
H	1.996846	-1.099944	2.509564
O	-1.929777	0.640981	-0.754754
H	-1.769487	1.431169	-1.294932
H	-1.030548	0.290439	-0.583021
O	-0.319705	-1.283912	2.103493
H	-0.510710	-0.487096	2.645572
H	0.049701	-0.937523	1.263827
O	-3.044686	1.396485	1.731360
H	-2.265647	1.483089	2.307673
H	-2.690764	1.197294	0.844931
O	3.403917	1.938495	-1.860062
H	3.381240	1.001235	-1.606032
H	4.328574	2.184485	-1.925142
O	1.337590	2.498207	-0.014445
H	2.132228	2.548835	-0.569665
H	0.603824	2.837505	-0.561737
O	-0.766734	1.104300	3.349669
H	-0.905540	1.142439	4.298251
H	0.960608	0.742612	-0.083987
H	0.123639	1.535837	3.167766
H	-1.629645	-2.000884	1.775376

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449083
B1	F2	1.428763
B1	F3	1.414360
B1	F4	1.394706
O5	H47	0.979982
H6	O14	0.966260
H7	O16	0.959213
O8	H9	0.958846
O8	H12	0.992669
O10	H13	1.029716
O10	H49	1.025290
O10	H11	1.056975
O14	H15	0.959953
O16	H17	1.003658
O18	H19	0.977049
O18	H20	0.969841
O21	H23	0.967620
O21	H22	0.966278
O24	H25	0.987369
O24	H26	0.975598
O27	H29	0.963488
O27	H28	0.961209
O30	H32	0.980298
O30	H31	0.970506
O33	H34	0.982471
O33	H35	0.980553
O36	H38	0.975035
O36	H37	0.972902
O39	H41	0.959029
O39	H40	0.971340
O42	H43	0.970712
O42	H44	0.976250
O45	H46	0.959442
O45	H48	1.006020

Total SCF energy

	Value	Units
Total Energy	-1468.29461384	Eh
Nuclear Repulsion	2126.92056821	Eh
Electronic Energy	-3595.21518204	Eh
One Electron Energy	-6274.14911567	Eh
Two Electron Energy	2678.93393363	Eh
Potential Energy	-2927.54953992	Eh
Kinetic Energy	1459.25492608	Eh
Virial Ratio	2.00619473

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.12756	15.31403	0.18646
y	14.01351	-12.09823	1.91528
z	11.16025	-11.87219	-0.71193
μ [Debye]			5.21528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29461384	Eh
Dispersion correction	-0.02420292	Eh
Final Single Point Energy	-1468.14086503	Eh
Nuclear Repulsion	2126.92056821	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF34_orca
B	1.472110	-0.971722	-1.090190
F	2.844001	-0.613333	-0.916206
F	1.154630	-0.789982	-2.456815
F	1.311516	-2.319951	-0.773007
O	0.631125	-0.169498	-0.224585
H	-0.176759	-3.176131	-1.728382
H	-5.094892	-0.826798	2.288794
O	-0.640587	2.911057	-1.930616
H	-1.007774	3.735001	-2.255750
O	-2.551131	-2.361714	1.509262
H	-2.681489	-2.232906	0.468163
H	-0.048161	2.555388	-2.643482
H	-3.260188	-1.784785	1.983312
O	-0.948546	-3.200674	-2.308976
H	-0.672187	-2.684033	-3.070022
O	-4.183372	-0.770427	2.582128
H	-3.829075	0.118239	2.278751
O	1.576567	2.009592	2.772652
H	2.105507	1.192355	2.689974
H	1.534394	2.376694	1.875909
O	1.078394	1.829343	-3.620788
H	0.997996	0.879825	-3.461352
H	1.957456	2.039771	-3.275472
O	-2.875614	-1.954863	-0.909342
H	-2.232600	-2.449765	-1.471487
H	-2.699462	-1.006718	-1.057216
O	2.749129	-0.511482	2.391218
H	3.026430	-0.652843	1.481764
H	1.997757	-1.102822	2.508865
O	-1.928583	0.640300	-0.754603
H	-1.768974	1.430664	-1.294767
H	-1.029198	0.289946	-0.583277
O	-0.318747	-1.284601	2.103610
H	-0.514311	-0.487343	2.643314
H	0.046805	-0.938781	1.262032
O	-3.044163	1.397411	1.731000
H	-2.264872	1.482542	2.307168
H	-2.690724	1.196999	0.844619
O	3.404975	1.939916	-1.859874
H	3.382734	1.002463	-1.606639
H	4.329382	2.186797	-1.923411
O	1.335854	2.497394	-0.014998
H	2.131793	2.547650	-0.568480
H	0.603459	2.837771	-0.563553
O	-0.766471	1.102913	3.349976
H	-0.905228	1.141683	4.298518
H	0.961813	0.742262	-0.084614
H	0.122873	1.536163	3.167039
H	-1.629182	-2.001150	1.776073

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449169
B1	F2	1.428565
B1	F3	1.414739
B1	F4	1.394316
O5	H47	0.979925
H6	O14	0.966099
H7	O16	0.959214
O8	H9	0.958865
O8	H12	0.992798
O10	H13	1.029724
O10	H49	1.025273
O10	H11	1.057105
O14	H15	0.960460
O16	H17	1.003639
O18	H19	0.976980
O18	H20	0.969892
O21	H23	0.967612
O21	H22	0.966162
O24	H25	0.987118
O24	H26	0.975641
O27	H29	0.963371
O27	H28	0.961242
O30	H32	0.980303
O30	H31	0.970529
O33	H34	0.982418
O33	H35	0.980547
O36	H38	0.975067
O36	H37	0.972888
O39	H41	0.958914
O39	H40	0.971309
O42	H43	0.970766
O42	H44	0.976305
O45	H46	0.959421
O45	H48	1.006034

Total SCF energy

	Value	Units
Total Energy	-1468.29463278	Eh
Nuclear Repulsion	2127.07145721	Eh
Electronic Energy	-3595.36608999	Eh
One Electron Energy	-6274.46676043	Eh
Two Electron Energy	2679.10067044	Eh
Potential Energy	-2927.55059714	Eh
Kinetic Energy	1459.25596436	Eh
Virial Ratio	2.00619403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.13352	15.32465	0.19113
y	14.01998	-12.09863	1.92136
z	11.16071	-11.87888	-0.71816
μ [Debye]			5.23629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29463278	Eh
Dispersion correction	-0.02420517	Eh
Final Single Point Energy	-1468.1408488	Eh
Nuclear Repulsion	2127.07145721	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF34_orca
B	1.473230	-0.971586	-1.091460
F	2.844820	-0.612414	-0.917844
F	1.155075	-0.789398	-2.458153
F	1.313666	-2.319832	-0.774790
O	0.631832	-0.170248	-0.225336
H	-0.174650	-3.172869	-1.726518
H	-5.095181	-0.825129	2.287616
O	-0.639374	2.912918	-1.928666
H	-1.007387	3.735270	-2.256806
O	-2.551978	-2.361116	1.509642
H	-2.682839	-2.231945	0.468533
H	-0.054233	2.549492	-2.643600
H	-3.260617	-1.783983	1.983891
O	-0.948264	-3.202604	-2.304466
H	-0.675453	-2.690537	-3.070156
O	-4.183986	-0.769148	2.582031
H	-3.829010	0.119518	2.279417
O	1.575672	2.008791	2.772293
H	2.104235	1.191339	2.689438
H	1.533194	2.375610	1.875436
O	1.078683	1.831800	-3.619551
H	0.998204	0.882031	-3.461538
H	1.957894	2.041840	-3.274537
O	-2.876331	-1.954000	-0.908584
H	-2.232959	-2.450089	-1.469053
H	-2.698775	-1.006117	-1.056804
O	2.749049	-0.511971	2.390356
H	3.025415	-0.652656	1.480518
H	1.997303	-1.102724	2.508090
O	-1.927542	0.640549	-0.754801
H	-1.767391	1.430526	-1.295469
H	-1.028432	0.289277	-0.583923
O	-0.318849	-1.285236	2.103054
H	-0.512837	-0.488067	2.643466
H	0.047588	-0.939598	1.261804
O	-3.043886	1.397940	1.730145
H	-2.264894	1.482852	2.306766
H	-2.689940	1.197083	0.844058
O	3.406107	1.941330	-1.859305
H	3.384010	1.003546	-1.607338
H	4.330399	2.188729	-1.921759
O	1.336105	2.496520	-0.014696
H	2.131732	2.547482	-0.568522
H	0.603098	2.836819	-0.562474
O	-0.766974	1.102113	3.349487
H	-0.906282	1.140333	4.297960
H	0.962013	0.741627	-0.084953
H	0.122841	1.534841	3.167217
H	-1.629728	-2.001092	1.776120

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449229
B1	F2	1.428428
B1	F3	1.415014
B1	F4	1.394097
O5	H47	0.979920
H6	O14	0.966119
H7	O16	0.959213
O8	H9	0.958839
O8	H12	0.992773
O10	H13	1.029643
O10	H49	1.025267
O10	H11	1.057222
O14	H15	0.960687
O16	H17	1.003649
O18	H19	0.976971
O18	H20	0.969904
O21	H23	0.967555
O21	H22	0.966181
O24	H25	0.986994
O24	H26	0.975693
O27	H29	0.963313
O27	H28	0.961237
O30	H32	0.980301
O30	H31	0.970584
O33	H34	0.982423
O33	H35	0.980532
O36	H38	0.975075
O36	H37	0.972898
O39	H41	0.958865
O39	H40	0.971295
O42	H43	0.970743
O42	H44	0.976301
O45	H46	0.959411
O45	H48	1.006105

Total SCF energy

	Value	Units
Total Energy	-1468.29465464	Eh
Nuclear Repulsion	2127.08539553	Eh
Electronic Energy	-3595.38005017	Eh
One Electron Energy	-6274.49076790	Eh
Two Electron Energy	2679.11071773	Eh
Potential Energy	-2927.55113313	Eh
Kinetic Energy	1459.25647849	Eh
Virial Ratio	2.00619369

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.15004	15.33532	0.18528
y	14.00847	-12.09342	1.91505
z	11.16773	-11.89220	-0.72447
μ [Debye]			5.22561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29465464	Eh
Dispersion correction	-0.02420729	Eh
Final Single Point Energy	-1468.1408558	Eh
Nuclear Repulsion	2127.08539553	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF34_orca
B	1.474968	-0.971353	-1.094035
F	2.846191	-0.611607	-0.919743
F	1.157261	-0.788144	-2.460786
F	1.316451	-2.320137	-0.779034
O	0.632541	-0.171739	-0.227257
H	-0.174396	-3.168129	-1.721658
H	-5.096008	-0.822180	2.286791
O	-0.640264	2.912487	-1.928083
H	-1.008608	3.735405	-2.254499
O	-2.554176	-2.360095	1.510403
H	-2.685375	-2.230939	0.469117
H	-0.053848	2.551149	-2.643094
H	-3.262379	-1.782542	1.984430
O	-0.948180	-3.205765	-2.299421
H	-0.678295	-2.699559	-3.069538
O	-4.185120	-0.766674	2.582262
H	-3.829326	0.121842	2.280159
O	1.574348	2.007432	2.771553
H	2.102188	1.189509	2.687928
H	1.530933	2.374232	1.874676
O	1.078994	1.833969	-3.619083
H	0.998526	0.884280	-3.460495
H	1.958098	2.044519	-3.274168
O	-2.877509	-1.953591	-0.907578
H	-2.232419	-2.453014	-1.463268
H	-2.696636	-1.006481	-1.056995
O	2.749788	-0.513147	2.389318
H	3.024422	-0.652315	1.478753
H	1.996110	-1.101637	2.506504
O	-1.926553	0.639549	-0.755697
H	-1.766254	1.430871	-1.294389
H	-1.027419	0.288339	-0.584748
O	-0.319562	-1.286281	2.101661
H	-0.508616	-0.489413	2.644410
H	0.050811	-0.940676	1.262150
O	-3.043169	1.398668	1.728595
H	-2.264848	1.483771	2.306141
H	-2.687996	1.198038	0.842959
O	3.407025	1.943371	-1.858738
H	3.385688	1.005468	-1.607205
H	4.331152	2.192100	-1.919482
O	1.335881	2.495152	-0.014798
H	2.131159	2.547813	-0.568909
H	0.601867	2.834522	-0.561921
O	-0.768175	1.100598	3.348506
H	-0.907826	1.138073	4.296958
H	0.961965	0.740303	-0.085590
H	0.122384	1.532503	3.166817
H	-1.631524	-2.000725	1.776360

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449265
B1	F2	1.428302
B1	F3	1.415101
B1	F4	1.394120
O5	H47	0.980005
H6	O14	0.966420
H7	O16	0.959219
O8	H9	0.958863
O8	H12	0.992819
O10	H13	1.029476
O10	H49	1.025264
O10	H11	1.057436
O14	H15	0.960293
O16	H17	1.003651
O18	H19	0.977040
O18	H20	0.969956
O21	H23	0.967534
O21	H22	0.966196
O24	H25	0.987095
O24	H26	0.975735
O27	H29	0.963371
O27	H28	0.961208
O30	H32	0.980313
O30	H31	0.970606
O33	H34	0.982505
O33	H35	0.980509
O36	H38	0.975065
O36	H37	0.972926
O39	H41	0.958940
O39	H40	0.971281
O42	H43	0.970711
O42	H44	0.976367
O45	H46	0.959410
O45	H48	1.006304

Total SCF energy

	Value	Units
Total Energy	-1468.29467748	Eh
Nuclear Repulsion	2127.02160303	Eh
Electronic Energy	-3595.31628051	Eh
One Electron Energy	-6274.35044455	Eh
Two Electron Energy	2679.03416404	Eh
Potential Energy	-2927.55125850	Eh
Kinetic Energy	1459.25658101	Eh
Virial Ratio	2.00619363

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.16563	15.35323	0.18760
y	14.00981	-12.08713	1.92268
z	11.20182	-11.91794	-0.71611
μ [Debye]			5.23679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29467748	Eh
Dispersion correction	-0.02420929	Eh
Final Single Point Energy	-1468.14085095	Eh
Nuclear Repulsion	2127.02160303	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF34_orca
B	1.477265	-0.970841	-1.096867
F	2.848187	-0.610730	-0.921899
F	1.159477	-0.786157	-2.463347
F	1.319394	-2.320224	-0.783527
O	0.634344	-0.172988	-0.228934
H	-0.171591	-3.164690	-1.716774
H	-5.096871	-0.819430	2.286420
O	-0.640842	2.912596	-1.926381
H	-1.010003	3.735359	-2.252244
O	-2.555809	-2.358984	1.512076
H	-2.687120	-2.229719	0.470472
H	-0.055238	2.551149	-2.642081
H	-3.263259	-1.780450	1.985880
O	-0.947796	-3.209455	-2.291181
H	-0.682330	-2.711614	-3.068137
O	-4.186213	-0.763323	2.582514
H	-3.830205	0.124333	2.278194
O	1.572825	2.005859	2.770688
H	2.101568	1.188498	2.686863
H	1.529376	2.372984	1.873887
O	1.079083	1.836862	-3.617851
H	0.999606	0.886880	-3.460124
H	1.958345	2.047957	-3.273760
O	-2.878407	-1.952936	-0.905714
H	-2.232576	-2.453064	-1.460055
H	-2.697083	-1.005904	-1.055547
O	2.748446	-0.513445	2.387085
H	3.024104	-0.652920	1.476876
H	1.996553	-1.104222	2.504645
O	-1.924882	0.638744	-0.756094
H	-1.764594	1.429636	-1.295511
H	-1.025815	0.286937	-0.585971
O	-0.319089	-1.287512	2.100744
H	-0.510602	-0.490163	2.641948
H	0.049469	-0.942550	1.260227
O	-3.042101	1.400388	1.727268
H	-2.263734	1.483510	2.305064
H	-2.687070	1.198081	0.841953
O	3.407877	1.946305	-1.857335
H	3.387295	1.007863	-1.607779
H	4.331821	2.196171	-1.916913
O	1.335150	2.493918	-0.014441
H	2.130702	2.547482	-0.568094
H	0.601201	2.833657	-0.561451
O	-0.768521	1.098312	3.348147
H	-0.908232	1.135758	4.296593
H	0.963143	0.739193	-0.086603
H	0.121476	1.531446	3.166022
H	-1.632560	-2.000730	1.777295

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449273
B1	F2	1.428188
B1	F3	1.415049
B1	F4	1.394252
O5	H47	0.980021
H6	O14	0.966665
H7	O16	0.959228
O8	H9	0.958856
O8	H12	0.992876
O10	H13	1.029406
O10	H49	1.025220
O10	H11	1.057776
O14	H15	0.960197
O16	H17	1.003636
O18	H19	0.977075
O18	H20	0.970011
O21	H23	0.967503
O21	H22	0.966261
O24	H25	0.987178
O24	H26	0.975806
O27	H29	0.963421
O27	H28	0.961208
O30	H32	0.980322
O30	H31	0.970656
O33	H34	0.982519
O33	H35	0.980460
O36	H38	0.975068
O36	H37	0.972940
O39	H41	0.958986
O39	H40	0.971275
O42	H43	0.970723
O42	H44	0.976383
O45	H46	0.959412
O45	H48	1.006414

Total SCF energy

	Value	Units
Total Energy	-1468.29472052	Eh
Nuclear Repulsion	2127.06628512	Eh
Electronic Energy	-3595.36100564	Eh
One Electron Energy	-6274.44562580	Eh
Two Electron Energy	2679.08462016	Eh
Potential Energy	-2927.55062945	Eh
Kinetic Energy	1459.25590893	Eh
Virial Ratio	2.00619412

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.19041	15.37572	0.18530
y	13.99891	-12.07890	1.92001
z	11.21990	-11.94404	-0.72413
μ [Debye]			5.23706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29472052	Eh
Dispersion correction	-0.02421212	Eh
Final Single Point Energy	-1468.14084837	Eh
Nuclear Repulsion	2127.06628512	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF34_orca
B	1.481554	-0.969541	-1.102372
F	2.852039	-0.608959	-0.926035
F	1.163530	-0.781892	-2.467985
F	1.324538	-2.320218	-0.791995
O	0.637782	-0.175121	-0.232292
H	-0.164787	-3.160195	-1.707816
H	-5.099225	-0.811549	2.284253
O	-0.642358	2.912163	-1.923634
H	-1.013326	3.734925	-2.247358
O	-2.560008	-2.356879	1.515297
H	-2.691657	-2.227796	0.473050
H	-0.056053	2.553450	-2.640240
H	-3.265707	-1.776345	1.988928
O	-0.946708	-3.216784	-2.273695
H	-0.689785	-2.735591	-3.064456
O	-4.189207	-0.756769	2.582573
H	-3.830931	0.130124	2.278765
O	1.570908	2.002637	2.769053
H	2.100011	1.185447	2.685184
H	1.527316	2.369724	1.872182
O	1.079004	1.842127	-3.616053
H	1.002223	0.891592	-3.459697
H	1.958185	2.054953	-3.272989
O	-2.879759	-1.952528	-0.902394
H	-2.233389	-2.453306	-1.455695
H	-2.698179	-1.005582	-1.053017
O	2.748354	-0.515488	2.383467
H	3.023294	-0.653555	1.472798
H	1.996629	-1.106502	2.500810
O	-1.921959	0.636086	-0.757539
H	-1.762337	1.427351	-1.296791
H	-1.022679	0.284161	-0.588780
O	-0.319329	-1.290009	2.098273
H	-0.510600	-0.491964	2.638720
H	0.047860	-0.946372	1.256747
O	-3.040305	1.403299	1.723954
H	-2.262277	1.484021	2.302658
H	-2.684880	1.197854	0.839544
O	3.409028	1.952381	-1.854982
H	3.390299	1.013325	-1.607765
H	4.332439	2.204759	-1.911690
O	1.333440	2.492107	-0.013705
H	2.129573	2.546931	-0.566540
H	0.599769	2.832590	-0.560644
O	-0.769256	1.094665	3.345980
H	-0.910462	1.130044	4.294311
H	0.965421	0.737290	-0.088806
H	0.121496	1.527491	3.166116
H	-1.635614	-2.000710	1.778555

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449170
B1	F2	1.428056
B1	F3	1.414656
B1	F4	1.394746
O5	H47	0.980015
H6	O14	0.966862
H7	O16	0.959233
O8	H9	0.958828
O8	H12	0.992952
O10	H13	1.029251
O10	H49	1.025020
O10	H11	1.058429
O14	H15	0.960656
O16	H17	1.003614
O18	H19	0.977130
O18	H20	0.970067
O21	H23	0.967444
O21	H22	0.966364
O24	H25	0.987276
O24	H26	0.975892
O27	H29	0.963409
O27	H28	0.961235
O30	H32	0.980324
O30	H31	0.970759
O33	H34	0.982621
O33	H35	0.980347
O36	H38	0.975046
O36	H37	0.973007
O39	H41	0.958957
O39	H40	0.971233
O42	H43	0.970804
O42	H44	0.976393
O45	H46	0.959439
O45	H48	1.006543

Total SCF energy

	Value	Units
Total Energy	-1468.29478241	Eh
Nuclear Repulsion	2127.10201647	Eh
Electronic Energy	-3595.39679888	Eh
One Electron Energy	-6274.52594212	Eh
Two Electron Energy	2679.12914324	Eh
Potential Energy	-2927.54960556	Eh
Kinetic Energy	1459.25482314	Eh
Virial Ratio	2.00619491

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.23358	15.41500	0.18142
y	13.98150	-12.06152	1.91998
z	11.26038	-11.99500	-0.73463
μ [Debye]			5.24555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29478241	Eh
Dispersion correction	-0.0242153	Eh
Final Single Point Energy	-1468.14083446	Eh
Nuclear Repulsion	2127.10201647	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF34_orca
B	1.486327	-0.967502	-1.108769
F	2.856274	-0.606110	-0.930443
F	1.168701	-0.776485	-2.473322
F	1.331058	-2.320002	-0.802099
O	0.641158	-0.177643	-0.236185
H	-0.159726	-3.153818	-1.696492
H	-5.102538	-0.802888	2.284860
O	-0.643883	2.911842	-1.920520
H	-1.017115	3.734443	-2.242014
O	-2.566642	-2.353934	1.519017
H	-2.697708	-2.225879	0.475841
H	-0.056768	2.556303	-2.638145
H	-3.270319	-1.770568	1.991683
O	-0.945684	-3.226144	-2.255413
H	-0.697156	-2.763126	-3.059913
O	-4.192671	-0.747455	2.583451
H	-3.833471	0.136918	2.273711
O	1.569684	1.998241	2.768266
H	2.099393	1.181543	2.683578
H	1.525518	2.365936	1.871562
O	1.079053	1.848661	-3.614638
H	1.005198	0.897631	-3.459278
H	1.957842	2.063575	-3.272045
O	-2.881310	-1.953662	-0.898878
H	-2.232574	-2.457930	-1.446674
H	-2.696563	-1.007514	-1.051404
O	2.748288	-0.518369	2.379119
H	3.023172	-0.654744	1.468152
H	1.997187	-1.110258	2.495666
O	-1.919333	0.632508	-0.759503
H	-1.760242	1.424651	-1.297729
H	-1.019840	0.280431	-0.592073
O	-0.320346	-1.293370	2.095017
H	-0.510232	-0.494356	2.634646
H	0.046941	-0.951558	1.252972
O	-3.037196	1.407588	1.720493
H	-2.259336	1.485181	2.299891
H	-2.681665	1.198800	0.836914
O	3.409871	1.960073	-1.851621
H	3.393570	1.019976	-1.608420
H	4.332602	2.215601	-1.904824
O	1.332180	2.490403	-0.012281
H	2.128215	2.547959	-0.565105
H	0.597603	2.830520	-0.558343
O	-0.769568	1.089408	3.343618
H	-0.910353	1.123915	4.292045
H	0.966693	0.735260	-0.091095
H	0.120136	1.524374	3.162786
H	-1.640829	-2.000574	1.780204

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.448996
B1	F2	1.427991
B1	F3	1.413994
B1	F4	1.395497
O5	H47	0.980008
H6	O14	0.967137
H7	O16	0.959212
O8	H9	0.958819
O8	H12	0.993024
O10	H13	1.029024
O10	H49	1.024798
O10	H11	1.059147
O14	H15	0.960923
O16	H17	1.003533
O18	H19	0.977118
O18	H20	0.970169
O21	H23	0.967382
O21	H22	0.966462
O24	H25	0.987535
O24	H26	0.976008
O27	H29	0.963363
O27	H28	0.961260
O30	H32	0.980346
O30	H31	0.970818
O33	H34	0.982690
O33	H35	0.980191
O36	H38	0.975042
O36	H37	0.973031
O39	H41	0.958936
O39	H40	0.971182
O42	H43	0.970875
O42	H44	0.976456
O45	H46	0.959440
O45	H48	1.006712

Total SCF energy

	Value	Units
Total Energy	-1468.29481503	Eh
Nuclear Repulsion	2127.01102418	Eh
Electronic Energy	-3595.30583922	Eh
One Electron Energy	-6274.34557944	Eh
Two Electron Energy	2679.03974022	Eh
Potential Energy	-2927.54964971	Eh
Kinetic Energy	1459.25483468	Eh
Virial Ratio	2.00619493

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.28392	15.46113	0.17721
y	13.95716	-12.03684	1.92032
z	11.30741	-12.05281	-0.74540
μ [Debye]			5.25523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29481503	Eh
Dispersion correction	-0.02421717	Eh
Final Single Point Energy	-1468.14081426	Eh
Nuclear Repulsion	2127.01102418	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF34_orca
B	1.486258	-0.966750	-1.108881
F	2.856263	-0.605311	-0.930343
F	1.168962	-0.775634	-2.473229
F	1.331341	-2.319524	-0.802446
O	0.640960	-0.177431	-0.236102
H	-0.161160	-3.155363	-1.695792
H	-5.103486	-0.799552	2.285020
O	-0.644421	2.911574	-1.920563
H	-1.017533	3.734347	-2.241793
O	-2.568491	-2.353561	1.519323
H	-2.698422	-2.226649	0.475811
H	-0.056317	2.557115	-2.637888
H	-3.272073	-1.769494	1.991207
O	-0.945420	-3.227899	-2.256248
H	-0.695691	-2.763824	-3.057982
O	-4.193410	-0.745720	2.583314
H	-3.833172	0.138963	2.275783
O	1.571528	1.997922	2.768678
H	2.101170	1.181277	2.683650
H	1.527000	2.365864	1.872108
O	1.079169	1.849678	-3.615359
H	1.005275	0.898719	-3.459770
H	1.957782	2.064635	-3.272331
O	-2.880844	-1.955983	-0.899085
H	-2.230875	-2.460903	-1.445002
H	-2.695963	-1.009998	-1.052358
O	2.748465	-0.518970	2.378466
H	3.024388	-0.655640	1.467874
H	1.998284	-1.112074	2.494803
O	-1.919865	0.631103	-0.760309
H	-1.760952	1.423121	-1.298658
H	-1.020246	0.279710	-0.592176
O	-0.321226	-1.293774	2.094786
H	-0.511383	-0.494307	2.633614
H	0.046674	-0.952505	1.252849
O	-3.036768	1.408407	1.719546
H	-2.258860	1.485451	2.298943
H	-2.681420	1.198601	0.836169
O	3.409005	1.961378	-1.851104
H	3.393264	1.021344	-1.607746
H	4.331615	2.217535	-1.903660
O	1.332007	2.491075	-0.011705
H	2.127986	2.548708	-0.564600
H	0.597458	2.831337	-0.557698
O	-0.768622	1.089698	3.342645
H	-0.910161	1.123023	4.290994
H	0.966016	0.735566	-0.090749
H	0.122064	1.523197	3.163601
H	-1.642625	-2.000627	1.780658

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.448895
B1	F2	1.428085
B1	F3	1.413735
B1	F4	1.395672
O5	H47	0.979976
H6	O14	0.966662
H7	O16	0.959227
O8	H9	0.958831
O8	H12	0.993007
O10	H13	1.028998
O10	H49	1.024737
O10	H11	1.059201
O14	H15	0.959431
O16	H17	1.003499
O18	H19	0.977067
O18	H20	0.970156
O21	H23	0.967386
O21	H22	0.966432
O24	H25	0.987638
O24	H26	0.975992
O27	H29	0.963368
O27	H28	0.961244
O30	H32	0.980337
O30	H31	0.970755
O33	H34	0.982671
O33	H35	0.980139
O36	H38	0.975011
O36	H37	0.973025
O39	H41	0.958951
O39	H40	0.971151
O42	H43	0.970874
O42	H44	0.976447
O45	H46	0.959432
O45	H48	1.006628

Total SCF energy

	Value	Units
Total Energy	-1468.29476684	Eh
Nuclear Repulsion	2126.89107164	Eh
Electronic Energy	-3595.18583848	Eh
One Electron Energy	-6274.10446100	Eh
Two Electron Energy	2678.91862252	Eh
Potential Energy	-2927.55474367	Eh
Kinetic Energy	1459.25997684	Eh
Virial Ratio	2.00619135

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.28240	15.46050	0.17810
y	13.94989	-12.03068	1.91922
z	11.31558	-12.05452	-0.73894
μ [Debye]			5.24692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29476684	Eh
Dispersion correction	-0.02421347	Eh
Final Single Point Energy	-1468.14081824	Eh
Nuclear Repulsion	2126.89107164	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF34_orca
B	1.486192	-0.966119	-1.108571
F	2.856146	-0.604057	-0.930630
F	1.168373	-0.775596	-2.472936
F	1.332140	-2.318770	-0.801690
O	0.640692	-0.177090	-0.235787
H	-0.159090	-3.155473	-1.696239
H	-5.104323	-0.797183	2.285723
O	-0.645029	2.911391	-1.920646
H	-1.018033	3.734353	-2.241570
O	-2.570339	-2.353195	1.519623
H	-2.700064	-2.227327	0.475890
H	-0.056357	2.557654	-2.637823
H	-3.273503	-1.768446	1.991250
O	-0.944762	-3.229619	-2.254797
H	-0.696332	-2.768852	-3.059301
O	-4.193942	-0.743839	2.583191
H	-3.833417	0.140570	2.275270
O	1.573300	1.997260	2.769458
H	2.102051	1.180123	2.683708
H	1.528446	2.365590	1.873071
O	1.079482	1.850851	-3.615848
H	1.005119	0.899923	-3.460525
H	1.958046	2.065510	-3.272513
O	-2.880665	-1.957600	-0.899208
H	-2.230208	-2.462226	-1.444729
H	-2.696589	-1.011562	-1.052889
O	2.749676	-0.520289	2.378089
H	3.024877	-0.656194	1.467178
H	1.998810	-1.112559	2.494173
O	-1.920255	0.629902	-0.760906
H	-1.761742	1.421851	-1.299406
H	-1.020431	0.279269	-0.592341
O	-0.322243	-1.294500	2.094538
H	-0.510224	-0.495027	2.634119
H	0.046993	-0.953201	1.253241
O	-3.036015	1.409313	1.718835
H	-2.257916	1.486342	2.297932
H	-2.681037	1.199127	0.835408
O	3.408512	1.962827	-1.850652
H	3.392895	1.022804	-1.607222
H	4.331086	2.219400	-1.902297
O	1.331647	2.491738	-0.010921
H	2.127415	2.549078	-0.564137
H	0.596943	2.831802	-0.556789
O	-0.767819	1.089611	3.341882
H	-0.909494	1.122665	4.290206
H	0.965417	0.735955	-0.090077
H	0.123311	1.522390	3.163293
H	-1.644285	-2.000717	1.780649

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.448858
B1	F2	1.428120
B1	F3	1.413789
B1	F4	1.395555
O5	H47	0.979964
H6	O14	0.966833
H7	O16	0.959232
O8	H9	0.958849
O8	H12	0.992979
O10	H13	1.028982
O10	H49	1.024671
O10	H11	1.059269
O14	H15	0.959818
O16	H17	1.003480
O18	H19	0.977059
O18	H20	0.970149
O21	H23	0.967384
O21	H22	0.966395
O24	H25	0.987590
O24	H26	0.975956
O27	H29	0.963358
O27	H28	0.961231
O30	H32	0.980327
O30	H31	0.970717
O33	H34	0.982671
O33	H35	0.980102
O36	H38	0.975003
O36	H37	0.972998
O39	H41	0.958978
O39	H40	0.971157
O42	H43	0.970867
O42	H44	0.976425
O45	H46	0.959418
O45	H48	1.006630

Total SCF energy

	Value	Units
Total Energy	-1468.29472635	Eh
Nuclear Repulsion	2126.76471097	Eh
Electronic Energy	-3595.05943732	Eh
One Electron Energy	-6273.85704274	Eh
Two Electron Energy	2678.79760542	Eh
Potential Energy	-2927.55379120	Eh
Kinetic Energy	1459.25906486	Eh
Virial Ratio	2.00619195

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.28295	15.45907	0.17612
y	13.94334	-12.02610	1.91724
z	11.31126	-12.05235	-0.74109
μ [Debye]			5.24379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29472635	Eh
Dispersion correction	-0.02420887	Eh
Final Single Point Energy	-1468.14082307	Eh
Nuclear Repulsion	2126.76471097	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF34_orca
B	1.486192	-0.966119	-1.108571
F	2.856146	-0.604057	-0.930630
F	1.168373	-0.775596	-2.472936
F	1.332140	-2.318770	-0.801690
O	0.640692	-0.177090	-0.235787
H	-0.159090	-3.155473	-1.696239
H	-5.104323	-0.797183	2.285723
O	-0.645029	2.911391	-1.920646
H	-1.018033	3.734353	-2.241570
O	-2.570339	-2.353195	1.519623
H	-2.700064	-2.227327	0.475890
H	-0.056357	2.557654	-2.637823
H	-3.273503	-1.768446	1.991250
O	-0.944762	-3.229619	-2.254797
H	-0.696332	-2.768852	-3.059301
O	-4.193942	-0.743839	2.583191
H	-3.833417	0.140570	2.275270
O	1.573300	1.997260	2.769458
H	2.102051	1.180123	2.683708
H	1.528446	2.365590	1.873071
O	1.079482	1.850851	-3.615848
H	1.005119	0.899923	-3.460525
H	1.958046	2.065510	-3.272513
O	-2.880665	-1.957600	-0.899208
H	-2.230208	-2.462226	-1.444729
H	-2.696589	-1.011562	-1.052889
O	2.749676	-0.520289	2.378089
H	3.024877	-0.656194	1.467178
H	1.998810	-1.112559	2.494173
O	-1.920255	0.629902	-0.760906
H	-1.761742	1.421851	-1.299406
H	-1.020431	0.279269	-0.592341
O	-0.322243	-1.294500	2.094538
H	-0.510224	-0.495027	2.634119
H	0.046993	-0.953201	1.253241
O	-3.036015	1.409313	1.718835
H	-2.257916	1.486342	2.297932
H	-2.681037	1.199127	0.835408
O	3.408512	1.962827	-1.850652
H	3.392895	1.022804	-1.607222
H	4.331086	2.219400	-1.902297
O	1.331647	2.491738	-0.010921
H	2.127415	2.549078	-0.564137
H	0.596943	2.831802	-0.556789
O	-0.767819	1.089611	3.341882
H	-0.909494	1.122665	4.290206
H	0.965417	0.735955	-0.090077
H	0.123311	1.522390	3.163293
H	-1.644285	-2.000717	1.780649

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.448858
B1	F2	1.428120
B1	F3	1.413789
B1	F4	1.395555
O5	H47	0.979964
H6	O14	0.966833
H7	O16	0.959232
O8	H9	0.958849
O8	H12	0.992979
O10	H13	1.028982
O10	H49	1.024671
O10	H11	1.059269
O14	H15	0.959818
O16	H17	1.003480
O18	H19	0.977059
O18	H20	0.970149
O21	H23	0.967384
O21	H22	0.966395
O24	H25	0.987590
O24	H26	0.975956
O27	H29	0.963358
O27	H28	0.961231
O30	H32	0.980327
O30	H31	0.970717
O33	H34	0.982671
O33	H35	0.980102
O36	H38	0.975003
O36	H37	0.972998
O39	H41	0.958978
O39	H40	0.971157
O42	H43	0.970867
O42	H44	0.976425
O45	H46	0.959418
O45	H48	1.006630

Total SCF energy

	Value	Units
Total Energy	-1468.29471849	Eh
Nuclear Repulsion	2126.76471097	Eh
Electronic Energy	-3595.05942946	Eh
One Electron Energy	-6273.85655949	Eh
Two Electron Energy	2678.79713003	Eh
Potential Energy	-2927.55328380	Eh
Kinetic Energy	1459.25856531	Eh
Virial Ratio	2.00619229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.28295	15.45905	0.17610
y	13.94334	-12.02613	1.91721
z	11.31126	-12.05236	-0.74110
μ [Debye]			5.24370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.29471849	Eh
Dispersion correction	-0.02420887	Eh
Final Single Point Energy	-1468.14081522	Eh
Nuclear Repulsion	2126.76471097	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/gas CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496671
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30BF3O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges