/9H2O/7H2O-OH-H3O-BF3/gas CONF182

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF182_orca
B	0.836235	-1.271539	0.819278
F	0.096360	-0.094561	0.726215
F	0.175475	-2.163881	1.691934
F	0.865993	-1.907877	-0.464268
O	2.158911	-0.924208	1.266353
H	2.718266	-1.692149	1.391541
H	-0.538728	2.760354	-0.175076
H	-2.311643	-1.523214	-0.693789
O	-1.406241	2.418377	-0.513174
H	-1.187310	1.561871	-1.425868
O	-2.461363	1.237875	1.662185
H	-1.662072	1.208967	2.197408
H	-1.872189	2.011378	0.260917
H	-2.641581	0.302544	1.471588
O	-1.921556	-1.537637	-1.584329
H	-1.100638	-2.026837	-1.461506
O	0.975876	3.262399	0.315718
H	1.316330	3.976500	-0.227879
H	1.649431	2.555613	0.279470
O	-2.559594	-1.597019	1.192021
H	-1.670507	-1.854040	1.487046
H	-3.173460	-2.218712	1.587413
O	1.557873	0.201314	-2.320619
H	2.075387	0.698458	-1.663539
H	1.506180	-0.682898	-1.936612
O	-0.980160	0.813194	-2.252871
H	0.010664	0.641208	-2.320315
H	-1.409745	-0.066956	-2.026043
O	2.878544	1.271455	-0.041712
H	2.689999	0.474841	0.517449
H	3.817505	1.449211	0.034120

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	1.438745
B1	F3	1.412235
B1	F4	1.432935
B1	F2	1.393324
O5	H6	0.958271
H7	O9	0.991886
H8	O15	0.972336
O9	H10	1.270647
O9	H13	0.990945
H10	O26	1.134620
O11	H14	0.971416
O11	H12	0.962375
O15	H16	0.963488
O17	H19	0.977004
O17	H18	0.959868
O20	H21	0.971378
O20	H22	0.958993
O23	H24	0.972999
O23	H25	0.965383
O26	H27	1.007899
O26	H28	1.005315
O29	H31	0.958643
O29	H30	0.991365

Total SCF energy

	Value	Units
Total Energy	-1010.55862082	Eh
Nuclear Repulsion	1115.33004646	Eh
Electronic Energy	-2125.88866728	Eh
One Electron Energy	-3624.07108065	Eh
Two Electron Energy	1498.18241337	Eh
Potential Energy	-2014.96409802	Eh
Kinetic Energy	1004.40547720	Eh
Virial Ratio	2.00612615

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.42940	4.66923	1.23983
y	12.17739	-12.42542	-0.24803
z	-5.40045	6.12552	0.72507
μ [Debye]			3.70476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55862082	Eh
Dispersion correction	-0.01358151	Eh
Final Single Point Energy	-1010.46002446	Eh
Nuclear Repulsion	1115.33004646	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF182_orca
B	0.834891	-1.273700	0.816986
F	0.095465	-0.096925	0.722493
F	0.174296	-2.164979	1.691657
F	0.866194	-1.910904	-0.466042
O	2.157885	-0.925722	1.264894
H	2.718151	-1.693123	1.392348
H	-0.538265	2.761458	-0.178630
H	-2.311459	-1.523562	-0.693843
O	-1.406084	2.419251	-0.515487
H	-1.189296	1.562888	-1.427826
O	-2.458102	1.238642	1.659292
H	-1.665211	1.214724	2.202121
H	-1.870668	2.013052	0.259960
H	-2.637903	0.302184	1.477882
O	-1.922279	-1.538889	-1.584617
H	-1.101375	-2.028191	-1.461877
O	0.974961	3.261767	0.315282
H	1.314698	3.979875	-0.221485
H	1.650387	2.557347	0.277392
O	-2.558203	-1.597196	1.193163
H	-1.669858	-1.855360	1.489591
H	-3.173362	-2.218991	1.586758
O	1.559071	0.201827	-2.320552
H	2.075854	0.697977	-1.662274
H	1.507622	-0.683011	-1.937821
O	-0.980175	0.812137	-2.253510
H	0.010534	0.641180	-2.319628
H	-1.409339	-0.067916	-2.026225
O	2.877991	1.272394	-0.040769
H	2.688612	0.476145	0.518804
H	3.817221	1.449653	0.034966

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	1.439452
B1	F3	1.412733
B1	F4	1.432889
B1	F2	1.393011
O5	H6	0.958669
H7	O9	0.991811
H8	O15	0.972201
O9	H10	1.269928
O9	H13	0.991037
H10	O26	1.135391
O11	H14	0.970666
O11	H12	0.961203
O15	H16	0.963517
O17	H19	0.976649
O17	H18	0.958759
O20	H21	0.971429
O20	H22	0.959149
O23	H24	0.972913
O23	H25	0.965437
O26	H27	1.007523
O26	H28	1.005153
O29	H31	0.958806
O29	H30	0.991463

Total SCF energy

	Value	Units
Total Energy	-1010.55859893	Eh
Nuclear Repulsion	1115.30301295	Eh
Electronic Energy	-2125.86161189	Eh
One Electron Energy	-3624.03543983	Eh
Two Electron Energy	1498.17382794	Eh
Potential Energy	-2014.96598138	Eh
Kinetic Energy	1004.40738245	Eh
Virial Ratio	2.00612422

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.42587	4.66018	1.23431
y	12.20401	-12.43682	-0.23281
z	-5.36785	6.11182	0.74397
μ [Debye]			3.71068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55859893	Eh
Dispersion correction	-0.01357713	Eh
Final Single Point Energy	-1010.46005506	Eh
Nuclear Repulsion	1115.30301295	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF182_orca
B	0.832190	-1.279901	0.810951
F	0.092967	-0.104458	0.712306
F	0.171708	-2.169096	1.689674
F	0.866683	-1.920180	-0.470080
O	2.155453	-0.929635	1.261099
H	2.717623	-1.695211	1.394307
H	-0.538648	2.762943	-0.184149
H	-2.309646	-1.522830	-0.691923
O	-1.406550	2.420074	-0.520110
H	-1.187423	1.563010	-1.427580
O	-2.454797	1.244285	1.658520
H	-1.669415	1.230831	2.210092
H	-1.867908	2.012186	0.256930
H	-2.625353	0.306405	1.480034
O	-1.924576	-1.541513	-1.584264
H	-1.103839	-2.031608	-1.463154
O	0.971518	3.262190	0.315493
H	1.311378	3.989093	-0.207032
H	1.649010	2.560425	0.273833
O	-2.555554	-1.595426	1.200369
H	-1.667312	-1.859356	1.492777
H	-3.171829	-2.220588	1.587285
O	1.562439	0.203351	-2.320107
H	2.076021	0.697846	-1.658180
H	1.511833	-0.683023	-1.940745
O	-0.980598	0.810137	-2.254770
H	0.009188	0.639311	-2.322626
H	-1.409462	-0.069605	-2.027234
O	2.875628	1.275805	-0.036352
H	2.685866	0.477537	0.520363
H	3.815586	1.451032	0.037411

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	1.440953
B1	F3	1.413881
B1	F4	1.432546
B1	F2	1.392066
O5	H6	0.959107
H7	O9	0.991808
H8	O15	0.972060
O9	H10	1.267311
O9	H13	0.991471
H10	O26	1.137470
O11	H14	0.969828
O11	H12	0.959811
O15	H16	0.963571
O17	H19	0.976322
O17	H18	0.957562
O20	H21	0.971666
O20	H22	0.959336
O23	H24	0.972851
O23	H25	0.965472
O26	H27	1.006709
O26	H28	1.004810
O29	H31	0.958992
O29	H30	0.991551

Total SCF energy

	Value	Units
Total Energy	-1010.55850770	Eh
Nuclear Repulsion	1115.04500108	Eh
Electronic Energy	-2125.60350878	Eh
One Electron Energy	-3623.52819466	Eh
Two Electron Energy	1497.92468587	Eh
Potential Energy	-2014.96829235	Eh
Kinetic Energy	1004.40978465	Eh
Virial Ratio	2.00612173

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.40259	4.64470	1.24211
y	12.27006	-12.47651	-0.20645
z	-5.31065	6.06957	0.75892
μ [Debye]			3.73688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5585077	Eh
Dispersion correction	-0.01356904	Eh
Final Single Point Energy	-1010.46010303	Eh
Nuclear Repulsion	1115.04500108	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF182_orca
B	0.830651	-1.284786	0.806086
F	0.090112	-0.111010	0.704538
F	0.170506	-2.173570	1.686348
F	0.866608	-1.927335	-0.473231
O	2.153281	-0.932085	1.257557
H	2.716441	-1.696046	1.394715
H	-0.537827	2.762863	-0.189023
H	-2.308184	-1.522710	-0.690371
O	-1.406351	2.419748	-0.523668
H	-1.191172	1.564475	-1.430472
O	-2.452936	1.248453	1.656390
H	-1.673216	1.244807	2.217006
H	-1.865732	2.011705	0.254724
H	-2.617015	0.308198	1.482889
O	-1.925582	-1.543463	-1.583682
H	-1.105521	-2.035062	-1.464035
O	0.968634	3.262034	0.316351
H	1.309715	3.997292	-0.194473
H	1.648736	2.562707	0.273069
O	-2.551939	-1.594086	1.204436
H	-1.664149	-1.860163	1.496567
H	-3.169425	-2.219153	1.589435
O	1.565288	0.203553	-2.320446
H	2.076649	0.697505	-1.656360
H	1.515924	-0.683905	-1.943699
O	-0.980489	0.808369	-2.256381
H	0.009225	0.639243	-2.321342
H	-1.408761	-0.071279	-2.028551
O	2.872924	1.277410	-0.033348
H	2.682493	0.478979	0.522719
H	3.813117	1.451333	0.039790

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	1.441379
B1	F3	1.414422
B1	F4	1.432066
B1	F2	1.391567
O5	H6	0.958957
H7	O9	0.991992
H8	O15	0.972018
O9	H10	1.264946
O9	H13	0.991677
H10	O26	1.139390
O11	H14	0.970105
O11	H12	0.960347
O15	H16	0.963579
O17	H19	0.976458
O17	H18	0.958061
O20	H21	0.971755
O20	H22	0.959282
O23	H24	0.972877
O23	H25	0.965379
O26	H27	1.006160
O26	H28	1.004542
O29	H31	0.958938
O29	H30	0.991447

Total SCF energy

	Value	Units
Total Energy	-1010.55849834	Eh
Nuclear Repulsion	1114.98241285	Eh
Electronic Energy	-2125.54091119	Eh
One Electron Energy	-3623.42551418	Eh
Two Electron Energy	1497.88460300	Eh
Potential Energy	-2014.96358151	Eh
Kinetic Energy	1004.40508317	Eh
Virial Ratio	2.00612643

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.38695	4.63357	1.24662
y	12.33302	-12.51104	-0.17801
z	-5.25286	6.03642	0.78356
μ [Debye]			3.76985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55849834	Eh
Dispersion correction	-0.0135635	Eh
Final Single Point Energy	-1010.46013327	Eh
Nuclear Repulsion	1114.98241285	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF182_orca
B	0.828840	-1.292519	0.798268
F	0.084849	-0.121536	0.693579
F	0.170284	-2.182194	1.679418
F	0.867389	-1.937667	-0.478567
O	2.149148	-0.935015	1.251617
H	2.713275	-1.696603	1.394111
H	-0.537159	2.764715	-0.195708
H	-2.305169	-1.522988	-0.686877
O	-1.404920	2.417474	-0.529524
H	-1.187656	1.562768	-1.429441
O	-2.451293	1.255457	1.651269
H	-1.680093	1.267555	2.225855
H	-1.863396	2.011587	0.250937
H	-2.605781	0.310769	1.487335
O	-1.927445	-1.546574	-1.582181
H	-1.108196	-2.040310	-1.466205
O	0.962771	3.262377	0.320793
H	1.307257	4.008967	-0.173227
H	1.645938	2.565437	0.275326
O	-2.544578	-1.589494	1.210778
H	-1.656891	-1.859518	1.499966
H	-3.163761	-2.212025	1.596555
O	1.569771	0.203941	-2.321416
H	2.075989	0.697435	-1.653026
H	1.522460	-0.685587	-1.949898
O	-0.980515	0.804988	-2.259250
H	0.008212	0.635032	-2.326854
H	-1.408665	-0.074077	-2.030688
O	2.866955	1.280286	-0.027402
H	2.676170	0.479704	0.525114
H	3.807530	1.451581	0.044552

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	1.441023
B1	F3	1.414794
B1	F4	1.431087
B1	F2	1.391288
O5	H6	0.958415
H7	O9	0.992481
H8	O15	0.972009
O9	H10	1.259991
O9	H13	0.992000
H10	O26	1.142681
O11	H14	0.971173
O11	H12	0.961793
O15	H16	0.963532
O17	H19	0.976990
O17	H18	0.959230
O20	H21	0.971870
O20	H22	0.959039
O23	H24	0.972902
O23	H25	0.965155
O26	H27	1.005503
O26	H28	1.004146
O29	H31	0.958750
O29	H30	0.991264

Total SCF energy

	Value	Units
Total Energy	-1010.55854196	Eh
Nuclear Repulsion	1115.06457139	Eh
Electronic Energy	-2125.62311335	Eh
One Electron Energy	-3623.62606243	Eh
Two Electron Energy	1498.00294909	Eh
Potential Energy	-2014.96262443	Eh
Kinetic Energy	1004.40408247	Eh
Virial Ratio	2.00612747

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.36442	4.62137	1.25695
y	12.43028	-12.56887	-0.13859
z	-5.16129	5.98475	0.82346
μ [Debye]			3.83570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55854196	Eh
Dispersion correction	-0.01355915	Eh
Final Single Point Energy	-1010.46015807	Eh
Nuclear Repulsion	1115.06457139	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF182_orca
B	0.829249	-1.293285	0.797267
F	0.084269	-0.122527	0.693127
F	0.171339	-2.183790	1.677779
F	0.868368	-1.938014	-0.479595
O	2.148630	-0.934820	1.250787
H	2.712593	-1.696424	1.393298
H	-0.535958	2.762552	-0.194744
H	-2.304281	-1.522793	-0.685809
O	-1.403800	2.415901	-0.529335
H	-1.189228	1.563207	-1.430274
O	-2.452646	1.256687	1.651422
H	-1.680360	1.268778	2.223552
H	-1.863590	2.009902	0.250412
H	-2.605555	0.312123	1.485079
O	-1.927626	-1.547098	-1.581577
H	-1.108483	-2.041122	-1.466468
O	0.961963	3.263087	0.323737
H	1.306866	4.008071	-0.171487
H	1.644358	2.565229	0.278301
O	-2.543119	-1.586536	1.212042
H	-1.654842	-1.857536	1.498607
H	-3.162017	-2.208003	1.599910
O	1.570505	0.203449	-2.322537
H	2.075827	0.697020	-1.653605
H	1.523305	-0.686312	-1.951773
O	-0.980122	0.804322	-2.259852
H	0.008743	0.634793	-2.326108
H	-1.408064	-0.074717	-2.030755
O	2.865020	1.280723	-0.026514
H	2.674130	0.479472	0.525113
H	3.805622	1.451607	0.045761

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	1.440467
B1	F3	1.414619
B1	F4	1.430938
B1	F2	1.391587
O5	H6	0.958334
H7	O9	0.992607
H8	O15	0.972039
O9	H10	1.258896
O9	H13	0.992092
H10	O26	1.143605
O11	H14	0.971212
O11	H12	0.961200
O15	H16	0.963486
O17	H19	0.977104
O17	H18	0.958752
O20	H21	0.971904
O20	H22	0.959009
O23	H24	0.972848
O23	H25	0.965074
O26	H27	1.005477
O26	H28	1.004156
O29	H31	0.958727
O29	H30	0.991330

Total SCF energy

	Value	Units
Total Energy	-1010.55858974	Eh
Nuclear Repulsion	1115.15462971	Eh
Electronic Energy	-2125.71321945	Eh
One Electron Energy	-3623.79448425	Eh
Two Electron Energy	1498.08126480	Eh
Potential Energy	-2014.96556690	Eh
Kinetic Energy	1004.40697717	Eh
Virial Ratio	2.00612462

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.36783	4.62621	1.25838
y	12.43647	-12.57627	-0.13980
z	-5.15571	5.97830	0.82259
μ [Debye]			3.83781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55858974	Eh
Dispersion correction	-0.0135624	Eh
Final Single Point Energy	-1010.46016368	Eh
Nuclear Repulsion	1115.15462971	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF182_orca
B	0.830589	-1.294054	0.795521
F	0.084025	-0.123152	0.693219
F	0.173430	-2.186183	1.674477
F	0.870798	-1.936807	-0.482227
O	2.148534	-0.934373	1.249695
H	2.712332	-1.696543	1.391482
H	-0.534081	2.759336	-0.192232
H	-2.303461	-1.522747	-0.684421
O	-1.401067	2.412661	-0.529431
H	-1.187569	1.562664	-1.429132
O	-2.455210	1.257781	1.649099
H	-1.682303	1.269300	2.218777
H	-1.864406	2.007107	0.248778
H	-2.606388	0.313467	1.481258
O	-1.927985	-1.548429	-1.580621
H	-1.109263	-2.043261	-1.466547
O	0.959814	3.262464	0.331774
H	1.304849	4.004484	-0.166286
H	1.641467	2.563931	0.285859
O	-2.540275	-1.579792	1.213368
H	-1.651329	-1.849641	1.498793
H	-3.158720	-2.197857	1.607672
O	1.571697	0.202492	-2.325989
H	2.075155	0.696323	-1.656094
H	1.525112	-0.687671	-1.956288
O	-0.979274	0.802809	-2.261106
H	0.009346	0.632805	-2.328484
H	-1.407127	-0.075997	-2.031211
O	2.860618	1.281057	-0.025612
H	2.669863	0.479063	0.525534
H	3.801047	1.452633	0.048338

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	1.439661
B1	F3	1.414325
B1	F4	1.430870
B1	F2	1.392421
O5	H6	0.958580
H7	O9	0.992749
H8	O15	0.972017
O9	H10	1.256001
O9	H13	0.992354
H10	O26	1.145839
O11	H14	0.970955
O11	H12	0.960235
O15	H16	0.963420
O17	H19	0.977091
O17	H18	0.957970
O20	H21	0.971860
O20	H22	0.959142
O23	H24	0.972676
O23	H25	0.965007
O26	H27	1.005391
O26	H28	1.004097
O29	H31	0.958808
O29	H30	0.991637

Total SCF energy

	Value	Units
Total Energy	-1010.55868646	Eh
Nuclear Repulsion	1115.42513219	Eh
Electronic Energy	-2125.98381865	Eh
One Electron Energy	-3624.32369832	Eh
Two Electron Energy	1498.33987967	Eh
Potential Energy	-2014.97185077	Eh
Kinetic Energy	1004.41316431	Eh
Virial Ratio	2.00611852

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.38061	4.63775	1.25715
y	12.44172	-12.58229	-0.14057
z	-5.13817	5.96872	0.83055
μ [Debye]			3.84644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55868646	Eh
Dispersion correction	-0.01357019	Eh
Final Single Point Energy	-1010.46015993	Eh
Nuclear Repulsion	1115.42513219	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF182_orca
B	0.831035	-1.294899	0.794157
F	0.084229	-0.123997	0.691730
F	0.173727	-2.186959	1.673244
F	0.872247	-1.937486	-0.483563
O	2.148902	-0.934858	1.249241
H	2.713024	-1.696896	1.391260
H	-0.532940	2.757660	-0.192446
H	-2.303237	-1.523024	-0.683561
O	-1.399764	2.411520	-0.530929
H	-1.187179	1.562943	-1.429046
O	-2.455991	1.258929	1.645487
H	-1.685637	1.274052	2.219193
H	-1.864288	2.006271	0.247021
H	-2.604529	0.313541	1.480677
O	-1.928936	-1.549851	-1.580159
H	-1.110435	-2.045190	-1.466750
O	0.957652	3.260398	0.336848
H	1.302784	4.004633	-0.158444
H	1.639597	2.562287	0.288481
O	-2.539205	-1.575649	1.216196
H	-1.649936	-1.848180	1.498519
H	-3.157829	-2.192555	1.612049
O	1.573234	0.202451	-2.328290
H	2.075257	0.695993	-1.657134
H	1.526742	-0.688024	-1.959274
O	-0.978877	0.801607	-2.262126
H	0.009475	0.631743	-2.330116
H	-1.406497	-0.077017	-2.032107
O	2.858608	1.281942	-0.024435
H	2.669301	0.477885	0.524493
H	3.798861	1.454525	0.049805

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	1.439967
B1	F3	1.414432
B1	F4	1.430799
B1	F2	1.392560
O5	H6	0.958700
H7	O9	0.992858
H8	O15	0.971961
O9	H10	1.253750
O9	H13	0.992580
H10	O26	1.147626
O11	H14	0.971074
O11	H12	0.960631
O15	H16	0.963414
O17	H19	0.977112
O17	H18	0.958288
O20	H21	0.971997
O20	H22	0.959150
O23	H24	0.972657
O23	H25	0.965029
O26	H27	1.005145
O26	H28	1.003866
O29	H31	0.958839
O29	H30	0.991800

Total SCF energy

	Value	Units
Total Energy	-1010.55869046	Eh
Nuclear Repulsion	1115.45673660	Eh
Electronic Energy	-2126.01542706	Eh
One Electron Energy	-3624.39065287	Eh
Two Electron Energy	1498.37522581	Eh
Potential Energy	-2014.96828682	Eh
Kinetic Energy	1004.40959636	Eh
Virial Ratio	2.00612210

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.38582	4.64086	1.25504
y	12.45061	-12.58584	-0.13524
z	-5.12261	5.96153	0.83892
μ [Debye]			3.85248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55869046	Eh
Dispersion correction	-0.01357035	Eh
Final Single Point Energy	-1010.46016443	Eh
Nuclear Repulsion	1115.4567366	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF182_orca
B	0.831035	-1.294899	0.794157
F	0.084229	-0.123997	0.691730
F	0.173727	-2.186959	1.673244
F	0.872247	-1.937486	-0.483563
O	2.148902	-0.934858	1.249241
H	2.713024	-1.696896	1.391260
H	-0.532940	2.757660	-0.192446
H	-2.303237	-1.523024	-0.683561
O	-1.399764	2.411520	-0.530929
H	-1.187179	1.562943	-1.429046
O	-2.455991	1.258929	1.645487
H	-1.685637	1.274052	2.219193
H	-1.864288	2.006271	0.247021
H	-2.604529	0.313541	1.480677
O	-1.928936	-1.549851	-1.580159
H	-1.110435	-2.045190	-1.466750
O	0.957652	3.260398	0.336848
H	1.302784	4.004633	-0.158444
H	1.639597	2.562287	0.288481
O	-2.539205	-1.575649	1.216196
H	-1.649936	-1.848180	1.498519
H	-3.157829	-2.192555	1.612049
O	1.573234	0.202451	-2.328290
H	2.075257	0.695993	-1.657134
H	1.526742	-0.688024	-1.959274
O	-0.978877	0.801607	-2.262126
H	0.009475	0.631743	-2.330116
H	-1.406497	-0.077017	-2.032107
O	2.858608	1.281942	-0.024435
H	2.669301	0.477885	0.524493
H	3.798861	1.454525	0.049805

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	1.439967
B1	F3	1.414432
B1	F4	1.430799
B1	F2	1.392560
O5	H6	0.958700
H7	O9	0.992858
H8	O15	0.971961
O9	H10	1.253750
O9	H13	0.992580
H10	O26	1.147626
O11	H14	0.971074
O11	H12	0.960631
O15	H16	0.963414
O17	H19	0.977112
O17	H18	0.958288
O20	H21	0.971997
O20	H22	0.959150
O23	H24	0.972657
O23	H25	0.965029
O26	H27	1.005145
O26	H28	1.003866
O29	H31	0.958839
O29	H30	0.991800

Total SCF energy

	Value	Units
Total Energy	-1010.55870841	Eh
Nuclear Repulsion	1115.45673660	Eh
Electronic Energy	-2126.01544501	Eh
One Electron Energy	-3624.39174399	Eh
Two Electron Energy	1498.37629897	Eh
Potential Energy	-2014.96943791	Eh
Kinetic Energy	1004.41072950	Eh
Virial Ratio	2.00612098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.38582	4.64091	1.25509
y	12.45061	-12.58590	-0.13530
z	-5.12261	5.96151	0.83890
μ [Debye]			3.85258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55870841	Eh
Dispersion correction	-0.01357035	Eh
Final Single Point Energy	-1010.46018239	Eh
Nuclear Repulsion	1115.4567366	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF182_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497688
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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