/15H2O/14H2OBF3OH/gas CONF36

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF36_orca
B	1.197106	1.404424	-0.107555
F	1.921248	1.276113	1.098197
F	0.806105	2.754033	-0.243110
F	2.055091	1.116281	-1.199682
O	0.065882	0.506334	-0.139150
H	0.170110	-3.464386	-0.627726
H	2.236016	-2.096094	2.119169
O	3.187604	-1.589821	-0.941597
H	3.157637	-1.664932	0.045108
O	-0.863900	-0.784527	2.080879
H	-0.755874	-0.011017	2.684000
H	2.988263	-0.661436	-1.116794
H	-1.812480	-0.798493	1.792626
O	-0.475695	-3.524531	0.102338
H	-0.546926	-2.618718	0.418289
O	2.961939	-1.565616	1.723658
H	2.685597	-0.648209	1.808394
O	-0.308826	1.476793	3.444002
H	0.601671	1.552067	3.145677
H	-0.775368	2.186946	2.947458
O	-3.305684	-0.707905	0.970800
H	-3.262506	-1.312997	0.202041
H	-3.303620	0.178125	0.579461
O	0.048340	1.426856	-3.714753
H	-0.275782	0.557187	-3.414227
H	0.851242	1.549029	-3.199500
O	-2.854398	-2.346221	-1.235343
H	-2.277787	-3.021979	-0.855510
H	-2.243773	-1.798853	-1.759659
O	0.810686	-2.922718	2.765641
H	0.145856	-2.210568	2.718765
H	0.529027	-3.533622	2.074981
O	-2.415349	1.796159	-0.192907
H	-1.560158	1.326612	-0.207636
H	-2.392423	2.301375	-1.030760
O	-1.591412	3.247760	-2.405251
H	-0.900053	3.613295	-1.847409
H	-1.105928	2.607899	-2.966085
O	-0.657294	-0.900769	-2.348674
H	0.009976	-1.606886	-2.410522
H	-0.407089	-0.404298	-1.538251
O	1.252294	-2.921536	-1.964504
H	2.031855	-2.417658	-1.566201
H	1.620046	-3.524500	-2.611996
O	-1.373646	3.388583	1.809342
H	-1.910861	2.885292	1.162432
H	-0.121800	0.024635	0.695600
H	-0.571148	3.577968	1.313309

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.444725
B1	F2	1.412333
B1	F4	1.418417
B1	F3	1.411631
O5	H47	0.981869
H6	O14	0.976563
H7	O16	0.982242
O8	H9	0.990013
O8	H12	0.965572
O10	H11	0.986784
O10	H13	0.991508
O14	H15	0.961975
O16	H17	0.961863
O18	H20	0.984142
O18	H19	0.961077
O21	H23	0.968607
O21	H22	0.979281
O24	H25	0.975549
O24	H26	0.961802
O27	H29	0.973335
O27	H28	0.966127
O30	H31	0.975374
O30	H32	0.964130
O33	H34	0.975727
O33	H35	0.978655
O36	H37	0.960615
O36	H38	0.979618
O39	H41	0.982788
O39	H40	0.973486
O42	H44	0.958151
O42	H43	1.010076
O45	H46	0.979997
O45	H48	0.962247

Total SCF energy

	Value	Units
Total Energy	-1467.79212217	Eh
Nuclear Repulsion	2123.38690764	Eh
Electronic Energy	-3591.17902980	Eh
One Electron Energy	-6287.35351944	Eh
Two Electron Energy	2696.17448964	Eh
Potential Energy	-2926.63613094	Eh
Kinetic Energy	1458.84400877	Eh
Virial Ratio	2.00613370

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.75313	13.98404	1.23091
y	-15.94592	15.28805	-0.65788
z	-0.25427	-0.72679	-0.98106
μ [Debye]			4.33628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79212217	Eh
Dispersion correction	-0.02427593	Eh
Final Single Point Energy	-1467.64134233	Eh
Nuclear Repulsion	2123.38690764	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF36_orca
B	1.199615	1.406056	-0.106793
F	1.923948	1.277001	1.098902
F	0.810171	2.756100	-0.242374
F	2.056693	1.115889	-1.198918
O	0.066478	0.508974	-0.137533
H	0.169736	-3.462222	-0.627341
H	2.235710	-2.095160	2.118260
O	3.186771	-1.590014	-0.941249
H	3.156621	-1.664757	0.045456
O	-0.864140	-0.782777	2.078146
H	-0.756119	-0.010886	2.683832
H	2.987596	-0.661602	-1.116656
H	-1.813310	-0.797121	1.791257
O	-0.473625	-3.524466	0.104276
H	-0.550880	-2.618714	0.418007
O	2.962093	-1.565160	1.723087
H	2.686163	-0.647688	1.808766
O	-0.308618	1.475250	3.442811
H	0.602182	1.550955	3.145315
H	-0.774646	2.186417	2.947208
O	-3.305983	-0.707516	0.970581
H	-3.262566	-1.315017	0.203774
H	-3.304732	0.177486	0.576946
O	0.048471	1.424475	-3.715495
H	-0.277962	0.556857	-3.410748
H	0.851733	1.548373	-3.201064
O	-2.854046	-2.347285	-1.234424
H	-2.279482	-3.025555	-0.856019
H	-2.242172	-1.802018	-1.759114
O	0.810633	-2.922572	2.762117
H	0.146320	-2.209918	2.716409
H	0.528343	-3.532021	2.070328
O	-2.416397	1.793157	-0.193639
H	-1.558603	1.328145	-0.206877
H	-2.392454	2.302620	-1.028766
O	-1.590419	3.247690	-2.404772
H	-0.899142	3.615085	-1.847892
H	-1.104805	2.607003	-2.964278
O	-0.658573	-0.900111	-2.346794
H	0.009248	-1.605482	-2.410486
H	-0.407223	-0.403648	-1.536888
O	1.252358	-2.920409	-1.965393
H	2.032326	-2.418849	-1.564829
H	1.618818	-3.526661	-2.610400
O	-1.374617	3.387209	1.809180
H	-1.912925	2.884432	1.163030
H	-0.121175	0.026358	0.696907
H	-0.573604	3.577553	1.311489

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.445580
B1	F2	1.412450
B1	F4	1.418279
B1	F3	1.411619
O5	H47	0.982050
H6	O14	0.976243
H7	O16	0.982188
O8	H9	0.989991
O8	H12	0.965602
O10	H11	0.987087
O10	H13	0.991683
O14	H15	0.961656
O16	H17	0.961890
O18	H20	0.984156
O18	H19	0.961141
O21	H23	0.968596
O21	H22	0.979253
O24	H25	0.975802
O24	H26	0.961883
O27	H29	0.973142
O27	H28	0.966108
O30	H31	0.975334
O30	H32	0.964203
O33	H34	0.975819
O33	H35	0.978551
O36	H37	0.960707
O36	H38	0.979463
O39	H41	0.982650
O39	H40	0.973442
O42	H44	0.958055
O42	H43	1.010131
O45	H46	0.979832
O45	H48	0.962055

Total SCF energy

	Value	Units
Total Energy	-1467.79214487	Eh
Nuclear Repulsion	2123.48369039	Eh
Electronic Energy	-3591.27583526	Eh
One Electron Energy	-6287.55791728	Eh
Two Electron Energy	2696.28208202	Eh
Potential Energy	-2926.63594320	Eh
Kinetic Energy	1458.84379833	Eh
Virial Ratio	2.00613386

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.78510	14.00550	1.22041
y	-15.95313	15.29944	-0.65368
z	-0.25592	-0.71968	-0.97560
μ [Debye]			4.30495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79214487	Eh
Dispersion correction	-0.02427896	Eh
Final Single Point Energy	-1467.64135567	Eh
Nuclear Repulsion	2123.48369039	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF36_orca
B	1.208015	1.412391	-0.103444
F	1.932271	1.280955	1.102422
F	0.823513	2.763744	-0.239387
F	2.063124	1.116267	-1.194887
O	0.068533	0.519375	-0.132630
H	0.174518	-3.455908	-0.621243
H	2.234452	-2.093071	2.113691
O	3.183596	-1.591012	-0.939311
H	3.152626	-1.664526	0.047550
O	-0.865437	-0.776590	2.069613
H	-0.757486	-0.007112	2.679804
H	2.985283	-0.662476	-1.115531
H	-1.815583	-0.791067	1.783816
O	-0.474654	-3.523524	0.103722
H	-0.564563	-2.619750	0.418000
O	2.963308	-1.563653	1.722216
H	2.687561	-0.646168	1.809179
O	-0.307203	1.471395	3.440593
H	0.603572	1.547027	3.142542
H	-0.773676	2.182193	2.944767
O	-3.308012	-0.707711	0.968459
H	-3.263506	-1.319319	0.205230
H	-3.305139	0.175721	0.570964
O	0.045399	1.416826	-3.713867
H	-0.281352	0.551112	-3.402018
H	0.853843	1.543952	-3.208149
O	-2.854346	-2.355343	-1.233489
H	-2.284046	-3.038134	-0.857403
H	-2.238769	-1.808411	-1.751697
O	0.811020	-2.920787	2.752215
H	0.147381	-2.207774	2.707584
H	0.530261	-3.525832	2.055483
O	-2.417419	1.788512	-0.193928
H	-1.557182	1.326941	-0.203610
H	-2.392785	2.297272	-1.028876
O	-1.586470	3.249285	-2.400767
H	-0.893427	3.621490	-1.849044
H	-1.102758	2.606678	-2.959048
O	-0.662848	-0.898877	-2.338825
H	0.009003	-1.599795	-2.408147
H	-0.409628	-0.401228	-1.530586
O	1.252351	-2.918855	-1.965807
H	2.034701	-2.417812	-1.568436
H	1.612048	-3.534361	-2.605584
O	-1.377170	3.385414	1.809535
H	-1.919132	2.880460	1.168981
H	-0.120192	0.033217	0.700519
H	-0.579807	3.574240	1.306101

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.448015
B1	F2	1.412776
B1	F4	1.417797
B1	F3	1.411551
O5	H47	0.982906
H6	O14	0.975485
H7	O16	0.982226
O8	H9	0.990080
O8	H12	0.965692
O10	H11	0.987969
O10	H13	0.992304
O14	H15	0.961073
O16	H17	0.961966
O18	H20	0.984213
O18	H19	0.961283
O21	H23	0.968743
O21	H22	0.979063
O24	H25	0.976461
O24	H26	0.962026
O27	H29	0.972938
O27	H28	0.965860
O30	H31	0.975088
O30	H32	0.964542
O33	H34	0.976294
O33	H35	0.978050
O36	H37	0.960856
O36	H38	0.979081
O39	H41	0.982357
O39	H40	0.973383
O42	H44	0.957885
O42	H43	1.010455
O45	H46	0.979291
O45	H48	0.961711

Total SCF energy

	Value	Units
Total Energy	-1467.79214760	Eh
Nuclear Repulsion	2123.64586197	Eh
Electronic Energy	-3591.43800957	Eh
One Electron Energy	-6287.88520043	Eh
Two Electron Energy	2696.44719085	Eh
Potential Energy	-2926.63531770	Eh
Kinetic Energy	1458.84317009	Eh
Virial Ratio	2.00613430

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.87407	14.08281	1.20874
y	-16.00199	15.34626	-0.65573
z	-0.29078	-0.68675	-0.97752
μ [Debye]			4.28849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.7921476	Eh
Dispersion correction	-0.02429112	Eh
Final Single Point Energy	-1467.64135201	Eh
Nuclear Repulsion	2123.64586197	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF36_orca
B	1.208789	1.413646	-0.102326
F	1.932213	1.281675	1.103941
F	0.824720	2.765010	-0.238268
F	2.064896	1.117757	-1.192969
O	0.069304	0.521323	-0.132570
H	0.171121	-3.455528	-0.624091
H	2.234821	-2.092775	2.113582
O	3.183383	-1.590767	-0.939686
H	3.154019	-1.663988	0.047462
O	-0.865579	-0.776219	2.068480
H	-0.757422	-0.006282	2.677889
H	2.985240	-0.662187	-1.115759
H	-1.815527	-0.790520	1.782042
O	-0.469899	-3.524967	0.108404
H	-0.567384	-2.619279	0.416176
O	2.963793	-1.563549	1.721696
H	2.688818	-0.645827	1.808705
O	-0.306908	1.470976	3.440382
H	0.603814	1.546310	3.142203
H	-0.772950	2.182663	2.945537
O	-3.308128	-0.708090	0.967386
H	-3.265094	-1.319381	0.203905
H	-3.304506	0.175454	0.569964
O	0.044347	1.415671	-3.713229
H	-0.281590	0.549807	-3.401531
H	0.853420	1.542130	-3.208723
O	-2.855422	-2.357307	-1.233749
H	-2.284797	-3.040140	-0.858351
H	-2.240005	-1.808889	-1.751002
O	0.811066	-2.920413	2.749475
H	0.147333	-2.207398	2.706724
H	0.529674	-3.524126	2.051788
O	-2.416795	1.787450	-0.193984
H	-1.555906	1.327050	-0.204333
H	-2.392771	2.297333	-1.028352
O	-1.585962	3.249430	-2.400840
H	-0.893264	3.620055	-1.847865
H	-1.102455	2.606855	-2.959419
O	-0.663082	-0.898336	-2.336379
H	0.007194	-1.600786	-2.405015
H	-0.409095	-0.400410	-1.528468
O	1.251752	-2.918385	-1.964904
H	2.034333	-2.418027	-1.566848
H	1.611282	-3.534409	-2.604290
O	-1.377646	3.384248	1.809678
H	-1.919665	2.880847	1.167950
H	-0.119942	0.034169	0.700001
H	-0.579750	3.573477	1.306841

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.447612
B1	F2	1.412742
B1	F4	1.417735
B1	F3	1.411444
O5	H47	0.983009
H6	O14	0.975847
H7	O16	0.982372
O8	H9	0.990295
O8	H12	0.965672
O10	H11	0.987867
O10	H13	0.992297
O14	H15	0.961508
O16	H17	0.961975
O18	H20	0.984157
O18	H19	0.961249
O21	H23	0.968818
O21	H22	0.978995
O24	H25	0.976274
O24	H26	0.961830
O27	H29	0.973165
O27	H28	0.965814
O30	H31	0.975069
O30	H32	0.964582
O33	H34	0.976322
O33	H35	0.978125
O36	H37	0.960716
O36	H38	0.979128
O39	H41	0.982426
O39	H40	0.973353
O42	H44	0.957894
O42	H43	1.010564
O45	H46	0.979292
O45	H48	0.961920

Total SCF energy

	Value	Units
Total Energy	-1467.79220456	Eh
Nuclear Repulsion	2123.75179971	Eh
Electronic Energy	-3591.54400427	Eh
One Electron Energy	-6288.09754037	Eh
Two Electron Energy	2696.55353610	Eh
Potential Energy	-2926.63509183	Eh
Kinetic Energy	1458.84288726	Eh
Virial Ratio	2.00613453

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.89219	14.08923	1.19705
y	-16.00919	15.35667	-0.65252
z	-0.31259	-0.67656	-0.98916
μ [Debye]			4.28135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79220456	Eh
Dispersion correction	-0.02429448	Eh
Final Single Point Energy	-1467.64136105	Eh
Nuclear Repulsion	2123.75179971	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF36_orca
B	1.207995	1.415130	-0.100730
F	1.929581	1.282489	1.106357
F	0.823092	2.766096	-0.236240
F	2.066883	1.121828	-1.189912
O	0.070665	0.522916	-0.133821
H	0.173801	-3.456437	-0.623931
H	2.236270	-2.092979	2.113208
O	3.183546	-1.590118	-0.941352
H	3.156627	-1.663792	0.046310
O	-0.865590	-0.776543	2.067374
H	-0.756931	-0.006584	2.675925
H	2.985745	-0.661341	-1.116456
H	-1.815314	-0.791336	1.781227
O	-0.474848	-3.526228	0.103050
H	-0.568353	-2.621328	0.415265
O	2.965237	-1.563496	1.720673
H	2.691582	-0.645402	1.807564
O	-0.306882	1.471240	3.440478
H	0.603712	1.546193	3.142090
H	-0.772373	2.184377	2.947430
O	-3.307990	-0.707900	0.965488
H	-3.268726	-1.319461	0.202119
H	-3.303224	0.175364	0.567164
O	0.043460	1.414283	-3.713611
H	-0.283808	0.549904	-3.400695
H	0.850994	1.539043	-3.207060
O	-2.858385	-2.358291	-1.235021
H	-2.287882	-3.041635	-0.860450
H	-2.243341	-1.809854	-1.753472
O	0.812667	-2.918802	2.749153
H	0.148115	-2.206573	2.706654
H	0.532298	-3.522112	2.050730
O	-2.415226	1.786100	-0.194808
H	-1.552255	1.329710	-0.206776
H	-2.392547	2.300006	-1.027124
O	-1.585461	3.248897	-2.402790
H	-0.894149	3.614162	-1.844950
H	-1.102009	2.605977	-2.961434
O	-0.662665	-0.898561	-2.331420
H	0.005486	-1.603193	-2.398454
H	-0.406419	-0.398158	-1.525356
O	1.249456	-2.917511	-1.963011
H	2.031879	-2.419079	-1.561430
H	1.611110	-3.532073	-2.602647
O	-1.377848	3.382599	1.809679
H	-1.917903	2.880877	1.164593
H	-0.118706	0.034188	0.697632
H	-0.577574	3.572726	1.310018

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.445912
B1	F2	1.412565
B1	F4	1.417756
B1	F3	1.411249
O5	H47	0.982869
H6	O14	0.976789
H7	O16	0.982766
O8	H9	0.990772
O8	H12	0.965616
O10	H11	0.987410
O10	H13	0.992005
O14	H15	0.961803
O16	H17	0.961943
O18	H20	0.984044
O18	H19	0.961163
O21	H23	0.968938
O21	H22	0.978918
O24	H25	0.975793
O24	H26	0.961390
O27	H29	0.973578
O27	H28	0.965783
O30	H31	0.975041
O30	H32	0.964564
O33	H34	0.976296
O33	H35	0.978450
O36	H37	0.960477
O36	H38	0.979365
O39	H41	0.982753
O39	H40	0.973358
O42	H44	0.957922
O42	H43	1.010885
O45	H46	0.979551
O45	H48	0.962418

Total SCF energy

	Value	Units
Total Energy	-1467.79229822	Eh
Nuclear Repulsion	2123.92849320	Eh
Electronic Energy	-3591.72079142	Eh
One Electron Energy	-6288.44515933	Eh
Two Electron Energy	2696.72436791	Eh
Potential Energy	-2926.63726758	Eh
Kinetic Energy	1458.84496936	Eh
Virial Ratio	2.00613316

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.87504	14.08557	1.21053
y	-16.02659	15.36987	-0.65672
z	-0.31993	-0.65652	-0.97644
μ [Debye]			4.29114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79229822	Eh
Dispersion correction	-0.02429895	Eh
Final Single Point Energy	-1467.64136719	Eh
Nuclear Repulsion	2123.9284932	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF36_orca
B	1.208527	1.416361	-0.100253
F	1.930216	1.283163	1.106795
F	0.823808	2.767510	-0.235343
F	2.067162	1.123024	-1.189624
O	0.070871	0.524521	-0.133363
H	0.172056	-3.456579	-0.624255
H	2.236833	-2.092018	2.112793
O	3.183662	-1.589868	-0.940828
H	3.154720	-1.664086	0.046616
O	-0.865627	-0.775896	2.065843
H	-0.757523	-0.007327	2.676424
H	2.986081	-0.661002	-1.115890
H	-1.815583	-0.791408	1.780392
O	-0.472505	-3.527638	0.106080
H	-0.571592	-2.621846	0.413736
O	2.966186	-1.562946	1.720478
H	2.693044	-0.644742	1.807655
O	-0.306805	1.470977	3.440722
H	0.603509	1.546448	3.141475
H	-0.773858	2.182244	2.946339
O	-3.308510	-0.707348	0.964541
H	-3.268246	-1.320944	0.202796
H	-3.302411	0.175057	0.564294
O	0.042847	1.412684	-3.713639
H	-0.285495	0.549221	-3.398793
H	0.850728	1.537788	-3.207319
O	-2.860233	-2.359027	-1.236716
H	-2.290854	-3.042792	-0.861137
H	-2.243641	-1.810307	-1.752642
O	0.813444	-2.918559	2.746364
H	0.149576	-2.205575	2.705039
H	0.531794	-3.520896	2.047574
O	-2.414714	1.787517	-0.194854
H	-1.552455	1.329658	-0.205976
H	-2.392534	2.297641	-1.029280
O	-1.584101	3.248766	-2.402068
H	-0.891772	3.614265	-1.845422
H	-1.101696	2.605333	-2.960996
O	-0.662798	-0.899423	-2.328913
H	0.007048	-1.602505	-2.396315
H	-0.406883	-0.397658	-1.523511
O	1.249416	-2.918055	-1.960013
H	2.032838	-2.416130	-1.564733
H	1.608982	-3.532296	-2.601154
O	-1.377191	3.383545	1.809990
H	-1.916954	2.878628	1.167066
H	-0.118155	0.035219	0.697760
H	-0.577418	3.572599	1.309479

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.445938
B1	F2	1.412636
B1	F4	1.417755
B1	F3	1.411333
O5	H47	0.982809
H6	O14	0.976677
H7	O16	0.982743
O8	H9	0.990652
O8	H12	0.965648
O10	H11	0.987519
O10	H13	0.992038
O14	H15	0.961733
O16	H17	0.961928
O18	H20	0.984101
O18	H19	0.961206
O21	H23	0.968955
O21	H22	0.978967
O24	H25	0.975964
O24	H26	0.961604
O27	H29	0.973375
O27	H28	0.965809
O30	H31	0.975077
O30	H32	0.964595
O33	H34	0.976345
O33	H35	0.978256
O36	H37	0.960606
O36	H38	0.979347
O39	H41	0.982819
O39	H40	0.973427
O42	H44	0.957936
O42	H43	1.010903
O45	H46	0.979610
O45	H48	0.962232

Total SCF energy

	Value	Units
Total Energy	-1467.79231491	Eh
Nuclear Repulsion	2123.95129847	Eh
Electronic Energy	-3591.74361338	Eh
One Electron Energy	-6288.47962046	Eh
Two Electron Energy	2696.73600708	Eh
Potential Energy	-2926.63702127	Eh
Kinetic Energy	1458.84470636	Eh
Virial Ratio	2.00613335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.88898	14.09038	1.20140
y	-16.04118	15.38040	-0.66078
z	-0.33325	-0.65365	-0.98690
μ [Debye]			4.29404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79231491	Eh
Dispersion correction	-0.02430216	Eh
Final Single Point Energy	-1467.64137325	Eh
Nuclear Repulsion	2123.95129847	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF36_orca
B	1.210219	1.418017	-0.099927
F	1.932744	1.284470	1.106728
F	0.826402	2.769588	-0.234980
F	2.067338	1.123373	-1.190082
O	0.071003	0.526950	-0.131741
H	0.171449	-3.456111	-0.623085
H	2.237241	-2.091261	2.110417
O	3.182904	-1.589321	-0.940692
H	3.155996	-1.662171	0.046828
O	-0.865966	-0.775141	2.064086
H	-0.758214	-0.006976	2.675495
H	2.986019	-0.660418	-1.116436
H	-1.815797	-0.789993	1.777855
O	-0.472974	-3.528732	0.106774
H	-0.576297	-2.623176	0.412960
O	2.967367	-1.562215	1.719735
H	2.694362	-0.644072	1.808077
O	-0.306589	1.469581	3.440889
H	0.603789	1.545204	3.141704
H	-0.773423	2.181338	2.946926
O	-3.309075	-0.707841	0.962858
H	-3.268877	-1.320775	0.200763
H	-3.302067	0.175003	0.563631
O	0.041339	1.410258	-3.712035
H	-0.284515	0.545258	-3.398306
H	0.851563	1.535947	-3.208969
O	-2.861563	-2.361386	-1.238085
H	-2.293461	-3.046457	-0.863211
H	-2.243249	-1.810967	-1.749799
O	0.814678	-2.917952	2.742861
H	0.150675	-2.205183	2.701809
H	0.533071	-3.519749	2.043442
O	-2.414942	1.787031	-0.194719
H	-1.552869	1.328665	-0.204978
H	-2.392320	2.296334	-1.029444
O	-1.582557	3.248473	-2.400545
H	-0.889200	3.615248	-1.845710
H	-1.100640	2.606204	-2.960885
O	-0.664209	-0.899140	-2.325964
H	0.006342	-1.601487	-2.394906
H	-0.408169	-0.398118	-1.520237
O	1.248835	-2.916873	-1.958893
H	2.032329	-2.416971	-1.561009
H	1.608103	-3.532251	-2.599128
O	-1.377525	3.382261	1.810897
H	-1.918504	2.880013	1.167184
H	-0.117918	0.037444	0.699453
H	-0.579055	3.573346	1.309578

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.446660
B1	F2	1.412761
B1	F4	1.417712
B1	F3	1.411488
O5	H47	0.982950
H6	O14	0.976345
H7	O16	0.982653
O8	H9	0.990569
O8	H12	0.965666
O10	H11	0.987679
O10	H13	0.992133
O14	H15	0.961487
O16	H17	0.961937
O18	H20	0.984140
O18	H19	0.961259
O21	H23	0.968940
O21	H22	0.978822
O24	H25	0.976131
O24	H26	0.961944
O27	H29	0.973203
O27	H28	0.965708
O30	H31	0.975000
O30	H32	0.964702
O33	H34	0.976409
O33	H35	0.978094
O36	H37	0.960786
O36	H38	0.979150
O39	H41	0.982739
O39	H40	0.973490
O42	H44	0.957948
O42	H43	1.010978
O45	H46	0.979427
O45	H48	0.961971

Total SCF energy

	Value	Units
Total Energy	-1467.79230295	Eh
Nuclear Repulsion	2124.01720966	Eh
Electronic Energy	-3591.80951261	Eh
One Electron Energy	-6288.62258509	Eh
Two Electron Energy	2696.81307249	Eh
Potential Energy	-2926.63679275	Eh
Kinetic Energy	1458.84448981	Eh
Virial Ratio	2.00613349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.90328	14.10522	1.20195
y	-16.05034	15.39394	-0.65640
z	-0.33713	-0.65228	-0.98941
μ [Debye]			4.29442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79230295	Eh
Dispersion correction	-0.0243039	Eh
Final Single Point Energy	-1467.6413683	Eh
Nuclear Repulsion	2124.01720966	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF36_orca
B	1.210853	1.419106	-0.099599
F	1.933580	1.285265	1.106896
F	0.827283	2.770808	-0.234416
F	2.067733	1.124446	-1.189937
O	0.071452	0.528229	-0.131216
H	0.170934	-3.456803	-0.622067
H	2.238577	-2.090705	2.109343
O	3.183037	-1.588553	-0.940700
H	3.156526	-1.661199	0.046937
O	-0.866004	-0.774915	2.063499
H	-0.758651	-0.006595	2.674676
H	2.986063	-0.659718	-1.116598
H	-1.815604	-0.789887	1.776633
O	-0.474562	-3.530286	0.106875
H	-0.579966	-2.624738	0.412456
O	2.969007	-1.561365	1.719420
H	2.695859	-0.643279	1.807890
O	-0.306824	1.469280	3.441310
H	0.603574	1.544439	3.142101
H	-0.773144	2.181454	2.947446
O	-3.308868	-0.707603	0.961384
H	-3.270582	-1.320608	0.199333
H	-3.301813	0.175262	0.562122
O	0.041605	1.408088	-3.712497
H	-0.286414	0.544723	-3.396320
H	0.850926	1.534036	-3.208284
O	-2.863055	-2.362093	-1.239096
H	-2.296297	-3.048851	-0.865434
H	-2.243778	-1.812317	-1.750486
O	0.816119	-2.917252	2.740233
H	0.151621	-2.204955	2.699924
H	0.534524	-3.518617	2.040377
O	-2.414731	1.786784	-0.195336
H	-1.551876	1.329795	-0.205054
H	-2.391452	2.297589	-1.029224
O	-1.581009	3.249062	-2.401682
H	-0.887672	3.612749	-1.844851
H	-1.100454	2.604069	-2.960156
O	-0.664651	-0.899606	-2.323381
H	0.005664	-1.602284	-2.391194
H	-0.408313	-0.397071	-1.518606
O	1.248588	-2.916857	-1.956439
H	2.032434	-2.415458	-1.560844
H	1.607153	-3.531436	-2.597820
O	-1.378328	3.381994	1.811445
H	-1.918540	2.879548	1.167264
H	-0.117455	0.038402	0.699868
H	-0.579275	3.573166	1.310977

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.446685
B1	F2	1.412755
B1	F4	1.417711
B1	F3	1.411524
O5	H47	0.983014
H6	O14	0.976433
H7	O16	0.982735
O8	H9	0.990660
O8	H12	0.965647
O10	H11	0.987612
O10	H13	0.992097
O14	H15	0.961513
O16	H17	0.961935
O18	H20	0.984148
O18	H19	0.961249
O21	H23	0.968974
O21	H22	0.978756
O24	H25	0.976198
O24	H26	0.961818
O27	H29	0.973282
O27	H28	0.965647
O30	H31	0.974961
O30	H32	0.964746
O33	H34	0.976449
O33	H35	0.978178
O36	H37	0.960752
O36	H38	0.979205
O39	H41	0.982809
O39	H40	0.973487
O42	H44	0.957938
O42	H43	1.011094
O45	H46	0.979413
O45	H48	0.962029

Total SCF energy

	Value	Units
Total Energy	-1467.79230800	Eh
Nuclear Repulsion	2123.98969858	Eh
Electronic Energy	-3591.78200658	Eh
One Electron Energy	-6288.55638292	Eh
Two Electron Energy	2696.77437634	Eh
Potential Energy	-2926.63700225	Eh
Kinetic Energy	1458.84469425	Eh
Virial Ratio	2.00613336

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.91351	14.11161	1.19811
y	-16.06058	15.40241	-0.65818
z	-0.33748	-0.64782	-0.98531
μ [Debye]			4.28313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.792308	Eh
Dispersion correction	-0.0243049	Eh
Final Single Point Energy	-1467.64136864	Eh
Nuclear Repulsion	2123.98969858	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF36_orca
B	1.210853	1.419106	-0.099599
F	1.933580	1.285265	1.106896
F	0.827283	2.770808	-0.234416
F	2.067733	1.124446	-1.189937
O	0.071452	0.528229	-0.131216
H	0.170934	-3.456803	-0.622067
H	2.238577	-2.090705	2.109343
O	3.183037	-1.588553	-0.940700
H	3.156526	-1.661199	0.046937
O	-0.866004	-0.774915	2.063499
H	-0.758651	-0.006595	2.674676
H	2.986063	-0.659718	-1.116598
H	-1.815604	-0.789887	1.776633
O	-0.474562	-3.530286	0.106875
H	-0.579966	-2.624738	0.412456
O	2.969007	-1.561365	1.719420
H	2.695859	-0.643279	1.807890
O	-0.306824	1.469280	3.441310
H	0.603574	1.544439	3.142101
H	-0.773144	2.181454	2.947446
O	-3.308868	-0.707603	0.961384
H	-3.270582	-1.320608	0.199333
H	-3.301813	0.175262	0.562122
O	0.041605	1.408088	-3.712497
H	-0.286414	0.544723	-3.396320
H	0.850926	1.534036	-3.208284
O	-2.863055	-2.362093	-1.239096
H	-2.296297	-3.048851	-0.865434
H	-2.243778	-1.812317	-1.750486
O	0.816119	-2.917252	2.740233
H	0.151621	-2.204955	2.699924
H	0.534524	-3.518617	2.040377
O	-2.414731	1.786784	-0.195336
H	-1.551876	1.329795	-0.205054
H	-2.391452	2.297589	-1.029224
O	-1.581009	3.249062	-2.401682
H	-0.887672	3.612749	-1.844851
H	-1.100454	2.604069	-2.960156
O	-0.664651	-0.899606	-2.323381
H	0.005664	-1.602284	-2.391194
H	-0.408313	-0.397071	-1.518606
O	1.248588	-2.916857	-1.956439
H	2.032434	-2.415458	-1.560844
H	1.607153	-3.531436	-2.597820
O	-1.378328	3.381994	1.811445
H	-1.918540	2.879548	1.167264
H	-0.117455	0.038402	0.699868
H	-0.579275	3.573166	1.310977

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.446685
B1	F2	1.412755
B1	F4	1.417711
B1	F3	1.411524
O5	H47	0.983014
H6	O14	0.976433
H7	O16	0.982735
O8	H9	0.990660
O8	H12	0.965647
O10	H11	0.987612
O10	H13	0.992097
O14	H15	0.961513
O16	H17	0.961935
O18	H20	0.984148
O18	H19	0.961249
O21	H23	0.968974
O21	H22	0.978756
O24	H25	0.976198
O24	H26	0.961818
O27	H29	0.973282
O27	H28	0.965647
O30	H31	0.974961
O30	H32	0.964746
O33	H34	0.976449
O33	H35	0.978178
O36	H37	0.960752
O36	H38	0.979205
O39	H41	0.982809
O39	H40	0.973487
O42	H44	0.957938
O42	H43	1.011094
O45	H46	0.979413
O45	H48	0.962029

Total SCF energy

	Value	Units
Total Energy	-1467.79230083	Eh
Nuclear Repulsion	2123.98969858	Eh
Electronic Energy	-3591.78199941	Eh
One Electron Energy	-6288.55614500	Eh
Two Electron Energy	2696.77414559	Eh
Potential Energy	-2926.63656499	Eh
Kinetic Energy	1458.84426416	Eh
Virial Ratio	2.00613365

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.91351	14.11164	1.19814
y	-16.06058	15.40239	-0.65820
z	-0.33748	-0.64782	-0.98530
μ [Debye]			4.28319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79230083	Eh
Dispersion correction	-0.0243049	Eh
Final Single Point Energy	-1467.64136147	Eh
Nuclear Repulsion	2123.98969858	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/gas CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496633
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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