/9H2O/7H2O-OH-H3O-BF3/gas CONF107

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF107_orca
B	1.584822	-1.395179	0.153853
F	0.217801	-1.142173	0.373762
F	2.291030	-1.105859	1.357475
F	1.787625	-2.710792	-0.190687
O	2.034076	-0.468394	-0.901594
H	2.972313	-0.583949	-1.078976
H	-0.296743	2.317920	-0.621739
H	-2.806444	-0.437909	0.002062
O	-1.248729	2.296854	-0.925109
H	-1.421932	1.341808	-1.833061
O	-2.683082	1.062889	1.101708
H	-2.076512	0.770581	1.836057
H	-1.781264	2.032510	-0.148168
H	-3.465717	1.431010	1.516690
O	-2.583396	-1.108575	-0.669805
H	-1.783616	-1.529658	-0.333998
O	1.251884	2.165778	-0.127803
H	1.327428	2.071431	0.832040
H	1.602644	1.328490	-0.478407
O	-1.057790	0.155560	2.943694
H	-0.862571	-0.742456	2.662495
H	-0.189446	0.602285	2.919494
O	0.595353	-0.625899	-3.142789
H	0.521631	-1.552757	-3.380703
H	1.175996	-0.591165	-2.343553
O	-1.616890	0.470470	-2.483998
H	-0.743742	0.057003	-2.802881
H	-2.061668	-0.207009	-1.880697
O	1.495309	1.116572	2.605789
H	1.877453	0.303955	2.221107
H	2.078624	1.386976	3.317489

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	F4	1.375018
B1	F3	1.425181
B1	F2	1.407522
B1	O5	1.474696
O5	H6	0.961824
H7	O9	0.999377
H8	O15	0.975166
O9	H13	0.978319
O9	H10	1.329093
H10	O26	1.104969
O11	H12	0.996313
O11	H14	0.959292
O15	H16	0.964223
O17	H18	0.967423
O17	H19	0.973143
O20	H22	0.976816
O20	H21	0.961049
O23	H25	0.988499
O23	H24	0.959742
O26	H28	1.010335
O26	H27	1.017364
O29	H30	0.976914
O29	H31	0.959110

Total SCF energy

	Value	Units
Total Energy	-1010.56331556	Eh
Nuclear Repulsion	1101.23081185	Eh
Electronic Energy	-2111.79412741	Eh
One Electron Energy	-3595.09385238	Eh
Two Electron Energy	1483.29972496	Eh
Potential Energy	-2014.97532124	Eh
Kinetic Energy	1004.41200568	Eh
Virial Ratio	2.00612429

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.66498	12.67521	0.01023
y	14.41259	-14.00084	0.41176
z	-1.52389	2.55558	1.03169
μ [Debye]			2.82360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56331556	Eh
Dispersion correction	-0.01350998	Eh
Final Single Point Energy	-1010.46453702	Eh
Nuclear Repulsion	1101.23081185	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF107_orca
B	1.585860	-1.396699	0.156702
F	0.219142	-1.145896	0.377220
F	2.292756	-1.105667	1.359552
F	1.790052	-2.713037	-0.185665
O	2.031370	-0.470443	-0.899186
H	2.969208	-0.583721	-1.078007
H	-0.294783	2.319429	-0.622508
H	-2.805647	-0.437297	0.000686
O	-1.246500	2.296899	-0.926585
H	-1.418692	1.340995	-1.833370
O	-2.680698	1.061759	1.102330
H	-2.075113	0.768955	1.837693
H	-1.779353	2.034093	-0.149278
H	-3.465092	1.427569	1.516015
O	-2.581759	-1.107962	-0.671514
H	-1.781978	-1.528408	-0.335308
O	1.253965	2.168032	-0.129069
H	1.328493	2.075909	0.830617
H	1.600433	1.328263	-0.475627
O	-1.057943	0.153286	2.945930
H	-0.861252	-0.743741	2.662169
H	-0.189725	0.601101	2.923323
O	0.594421	-0.623600	-3.145017
H	0.520076	-1.550209	-3.383636
H	1.171843	-0.592185	-2.344411
O	-1.618731	0.471712	-2.484919
H	-0.747683	0.056201	-2.806342
H	-2.064140	-0.205036	-1.881462
O	1.495158	1.118902	2.601554
H	1.874320	0.301898	2.222813
H	2.076443	1.389182	3.315063

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	F4	1.375375
B1	F3	1.425219
B1	F2	1.406929
B1	O5	1.473543
O5	H6	0.961431
H7	O9	0.999368
H8	O15	0.975587
O9	H13	0.978369
O9	H10	1.328782
H10	O26	1.104620
O11	H12	0.996607
O11	H14	0.959284
O15	H16	0.964085
O17	H18	0.966974
O17	H19	0.972293
O20	H22	0.977165
O20	H21	0.961179
O23	H25	0.987610
O23	H24	0.959724
O26	H28	1.010217
O26	H27	1.017196
O29	H30	0.977090
O29	H31	0.959186

Total SCF energy

	Value	Units
Total Energy	-1010.56332397	Eh
Nuclear Repulsion	1101.06944374	Eh
Electronic Energy	-2111.63276771	Eh
One Electron Energy	-3594.76750018	Eh
Two Electron Energy	1483.13473247	Eh
Potential Energy	-2014.98068952	Eh
Kinetic Energy	1004.41736555	Eh
Virial Ratio	2.00611893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.68796	12.68315	-0.00481
y	14.42687	-14.01274	0.41413
z	-1.54932	2.57809	1.02877
μ [Debye]			2.81886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56332397	Eh
Dispersion correction	-0.01350461	Eh
Final Single Point Energy	-1010.46456476	Eh
Nuclear Repulsion	1101.06944374	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF107_orca
B	1.587265	-1.402596	0.168312
F	0.220762	-1.160085	0.390941
F	2.295675	-1.105133	1.369300
F	1.797860	-2.720965	-0.166808
O	2.021114	-0.478960	-0.889866
H	2.958317	-0.584286	-1.072934
H	-0.286554	2.321631	-0.630564
H	-2.800097	-0.435089	-0.002004
O	-1.239540	2.296955	-0.930907
H	-1.424597	1.344758	-1.838789
O	-2.673241	1.056628	1.104734
H	-2.070561	0.762153	1.842836
H	-1.769112	2.037769	-0.150344
H	-3.462376	1.416122	1.514906
O	-2.576555	-1.104781	-0.676536
H	-1.776515	-1.525108	-0.341311
O	1.259746	2.174223	-0.132345
H	1.332859	2.087061	0.827195
H	1.597825	1.329135	-0.469687
O	-1.059605	0.143582	2.954367
H	-0.856472	-0.749312	2.660807
H	-0.194318	0.598108	2.931508
O	0.589847	-0.618142	-3.153054
H	0.513175	-1.544621	-3.391499
H	1.160174	-0.593343	-2.349774
O	-1.625380	0.475923	-2.489567
H	-0.754076	0.065454	-2.814216
H	-2.065870	-0.202795	-1.884651
O	1.490174	1.122572	2.595764
H	1.872851	0.307160	2.216095
H	2.071684	1.396132	3.307923

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	F4	1.376500
B1	F3	1.425728
B1	F2	1.405598
B1	O5	1.470058
O5	H6	0.960706
H7	O9	0.999498
H8	O15	0.976449
O9	H13	0.978214
O9	H10	1.328599
H10	O26	1.103947
O11	H12	0.997363
O11	H14	0.959276
O15	H16	0.963906
O17	H18	0.966261
O17	H19	0.970706
O20	H22	0.977670
O20	H21	0.961613
O23	H25	0.985468
O23	H24	0.959738
O26	H28	1.010254
O26	H27	1.016392
O29	H30	0.977490
O29	H31	0.959249

Total SCF energy

	Value	Units
Total Energy	-1010.56324961	Eh
Nuclear Repulsion	1100.40964539	Eh
Electronic Energy	-2110.97289500	Eh
One Electron Energy	-3593.43223211	Eh
Two Electron Energy	1482.45933711	Eh
Potential Energy	-2014.99009457	Eh
Kinetic Energy	1004.42684497	Eh
Virial Ratio	2.00610936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.72229	12.69716	-0.02512
y	14.50421	-14.05817	0.44603
z	-1.67948	2.66624	0.98676
μ [Debye]			2.75323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56324961	Eh
Dispersion correction	-0.01348609	Eh
Final Single Point Energy	-1010.46458065	Eh
Nuclear Repulsion	1100.40964539	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF107_orca
B	1.586210	-1.403700	0.171616
F	0.219043	-1.163271	0.395291
F	2.295076	-1.103518	1.372102
F	1.799432	-2.721880	-0.162375
O	2.018865	-0.480896	-0.887719
H	2.956330	-0.585606	-1.071382
H	-0.286141	2.323704	-0.630172
H	-2.796179	-0.434822	-0.001335
O	-1.238959	2.298342	-0.931107
H	-1.421115	1.345344	-1.838921
O	-2.671670	1.054907	1.104825
H	-2.070210	0.759084	1.843205
H	-1.768170	2.037863	-0.151091
H	-3.461303	1.413445	1.514825
O	-2.574468	-1.103354	-0.677288
H	-1.774278	-1.525145	-0.343704
O	1.260576	2.174794	-0.134096
H	1.333056	2.087909	0.826034
H	1.598303	1.328887	-0.471628
O	-1.058778	0.141562	2.954575
H	-0.854888	-0.751158	2.661399
H	-0.194160	0.596554	2.931076
O	0.588152	-0.617468	-3.154199
H	0.512134	-1.543516	-3.394839
H	1.157711	-0.593559	-2.350082
O	-1.626932	0.478488	-2.490854
H	-0.757533	0.066181	-2.817453
H	-2.067340	-0.200385	-1.885209
O	1.489447	1.124915	2.594967
H	1.870829	0.308228	2.216643
H	2.071422	1.398183	3.306748

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	F4	1.376449
B1	F3	1.426102
B1	F2	1.406052
B1	O5	1.470016
O5	H6	0.961008
H7	O9	0.999534
H8	O15	0.976219
O9	H13	0.977926
O9	H10	1.328726
H10	O26	1.104000
O11	H12	0.997231
O11	H14	0.959255
O15	H16	0.964101
O17	H18	0.966774
O17	H19	0.971363
O20	H22	0.977310
O20	H21	0.961495
O23	H25	0.985684
O23	H24	0.959818
O26	H28	1.010759
O26	H27	1.016129
O29	H30	0.977527
O29	H31	0.959168

Total SCF energy

	Value	Units
Total Energy	-1010.56327925	Eh
Nuclear Repulsion	1100.32480570	Eh
Electronic Energy	-2110.88808495	Eh
One Electron Energy	-3593.26102880	Eh
Two Electron Energy	1482.37294385	Eh
Potential Energy	-2014.98655453	Eh
Kinetic Energy	1004.42327528	Eh
Virial Ratio	2.00611296

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.71712	12.69157	-0.02555
y	14.50800	-14.06595	0.44205
z	-1.71449	2.69287	0.97837
μ [Debye]			2.72965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56327925	Eh
Dispersion correction	-0.01348463	Eh
Final Single Point Energy	-1010.46459227	Eh
Nuclear Repulsion	1100.3248057	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF107_orca
B	1.584226	-1.405027	0.177254
F	0.215881	-1.167313	0.402273
F	2.292836	-1.100234	1.377525
F	1.801056	-2.722646	-0.154969
O	2.015415	-0.483490	-0.884524
H	2.953061	-0.588928	-1.068975
H	-0.285026	2.325168	-0.631272
H	-2.789651	-0.433967	-0.001736
O	-1.238378	2.301039	-0.930938
H	-1.422881	1.349749	-1.841004
O	-2.669010	1.050650	1.104371
H	-2.067540	0.754899	1.842366
H	-1.766038	2.038175	-0.151074
H	-3.458855	1.407833	1.515090
O	-2.569824	-1.101419	-0.679025
H	-1.769314	-1.524597	-0.347261
O	1.261826	2.174027	-0.137235
H	1.333014	2.087850	0.823751
H	1.599147	1.326978	-0.475126
O	-1.056919	0.137688	2.954214
H	-0.851511	-0.754900	2.662275
H	-0.193371	0.593682	2.931073
O	0.585782	-0.616896	-3.154564
H	0.509541	-1.541334	-3.401606
H	1.153590	-0.596962	-2.348589
O	-1.629645	0.483105	-2.493279
H	-0.760859	0.070947	-2.820082
H	-2.068384	-0.196789	-1.886057
O	1.488232	1.129655	2.593512
H	1.867456	0.310336	2.218566
H	2.070609	1.402754	3.304943

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	F4	1.376048
B1	F3	1.426772
B1	F2	1.406950
B1	O5	1.470553
O5	H6	0.961415
H7	O9	0.999631
H8	O15	0.975980
O9	H13	0.977604
O9	H10	1.329366
H10	O26	1.104213
O11	H12	0.996931
O11	H14	0.959231
O15	H16	0.964346
O17	H18	0.967465
O17	H19	0.972341
O20	H22	0.976822
O20	H21	0.961319
O23	H25	0.986103
O23	H24	0.959910
O26	H28	1.011665
O26	H27	1.015610
O29	H30	0.977588
O29	H31	0.959104

Total SCF energy

	Value	Units
Total Energy	-1010.56337142	Eh
Nuclear Repulsion	1100.34350224	Eh
Electronic Energy	-2110.90687366	Eh
One Electron Energy	-3593.29702942	Eh
Two Electron Energy	1482.39015575	Eh
Potential Energy	-2014.97889271	Eh
Kinetic Energy	1004.41552130	Eh
Virial Ratio	2.00612082

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.70383	12.67863	-0.02520
y	14.50987	-14.07464	0.43523
z	-1.77325	2.74014	0.96689
μ [Debye]			2.69591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56337142	Eh
Dispersion correction	-0.01348645	Eh
Final Single Point Energy	-1010.46460065	Eh
Nuclear Repulsion	1100.34350224	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF107_orca
B	1.581808	-1.407415	0.185505
F	0.212362	-1.172743	0.410922
F	2.288616	-1.096791	1.386100
F	1.802521	-2.724558	-0.143293
O	2.010013	-0.487677	-0.879829
H	2.947269	-0.594878	-1.065813
H	-0.283516	2.327227	-0.633300
H	-2.781578	-0.432801	-0.002487
O	-1.237739	2.305191	-0.931030
H	-1.423143	1.355114	-1.842987
O	-2.664061	1.044844	1.103948
H	-2.064073	0.747035	1.842222
H	-1.763513	2.039745	-0.150961
H	-3.455604	1.398302	1.514754
O	-2.563490	-1.098081	-0.682789
H	-1.762308	-1.522660	-0.354163
O	1.262653	2.171236	-0.141479
H	1.334106	2.086858	0.819818
H	1.598668	1.322945	-0.478492
O	-1.054583	0.131175	2.955749
H	-0.845615	-0.760072	2.662101
H	-0.193598	0.591651	2.931723
O	0.582581	-0.615202	-3.153840
H	0.506588	-1.537104	-3.410225
H	1.147929	-0.600913	-2.346026
O	-1.633624	0.490058	-2.496150
H	-0.766584	0.076988	-2.824320
H	-2.069632	-0.191209	-1.887099
O	1.485118	1.134952	2.593103
H	1.867586	0.317972	2.216226
H	2.069321	1.410725	3.302066

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	F4	1.375387
B1	F3	1.427408
B1	F2	1.407575
B1	O5	1.471127
O5	H6	0.961525
H7	O9	0.999835
H8	O15	0.976202
O9	H13	0.977449
O9	H10	1.329920
H10	O26	1.104195
O11	H12	0.996857
O11	H14	0.959289
O15	H16	0.964445
O17	H18	0.967635
O17	H19	0.972667
O20	H22	0.976683
O20	H21	0.961363
O23	H25	0.986096
O23	H24	0.959902
O26	H28	1.012507
O26	H27	1.014929
O29	H30	0.977637
O29	H31	0.959152

Total SCF energy

	Value	Units
Total Energy	-1010.56349495	Eh
Nuclear Repulsion	1100.46569083	Eh
Electronic Energy	-2111.02918578	Eh
One Electron Energy	-3593.53757860	Eh
Two Electron Energy	1482.50839282	Eh
Potential Energy	-2014.97647280	Eh
Kinetic Energy	1004.41297785	Eh
Virial Ratio	2.00612349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.67891	12.66034	-0.01857
y	14.52271	-14.09068	0.43203
z	-1.86756	2.80892	0.94136
μ [Debye]			2.63313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56349495	Eh
Dispersion correction	-0.01349112	Eh
Final Single Point Energy	-1010.46460174	Eh
Nuclear Repulsion	1100.46569083	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF107_orca
B	1.580896	-1.408691	0.187993
F	0.211492	-1.174314	0.412225
F	2.286881	-1.096126	1.388342
F	1.802656	-2.725826	-0.138880
O	2.008534	-0.489790	-0.878364
H	2.945265	-0.598589	-1.065203
H	-0.283206	2.326744	-0.634961
H	-2.779750	-0.432335	-0.004131
O	-1.238102	2.306726	-0.930953
H	-1.427443	1.358497	-1.844241
O	-2.662085	1.041988	1.103782
H	-2.061338	0.744518	1.841892
H	-1.762840	2.040767	-0.150205
H	-3.454171	1.393779	1.514975
O	-2.561344	-1.097040	-0.685364
H	-1.759770	-1.521166	-0.357400
O	1.262400	2.168872	-0.143614
H	1.333768	2.086231	0.817480
H	1.597064	1.319680	-0.478586
O	-1.052947	0.129449	2.956603
H	-0.842824	-0.761307	2.661990
H	-0.192452	0.591369	2.933058
O	0.581775	-0.614300	-3.152508
H	0.505471	-1.535451	-3.410555
H	1.146724	-0.600892	-2.344819
O	-1.634758	0.492606	-2.496940
H	-0.766406	0.081881	-2.823804
H	-2.068647	-0.189967	-1.887686
O	1.485267	1.138553	2.590932
H	1.866134	0.318627	2.218375
H	2.068238	1.415377	3.300547

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	F4	1.375088
B1	F3	1.427217
B1	F2	1.407295
B1	O5	1.471180
O5	H6	0.961359
H7	O9	0.999919
H8	O15	0.976531
O9	H13	0.977574
O9	H10	1.330069
H10	O26	1.103976
O11	H12	0.997092
O11	H14	0.959290
O15	H16	0.964346
O17	H18	0.967277
O17	H19	0.972283
O20	H22	0.976922
O20	H21	0.961454
O23	H25	0.985753
O23	H24	0.959651
O26	H28	1.012599
O26	H27	1.014677
O29	H30	0.977823
O29	H31	0.959187

Total SCF energy

	Value	Units
Total Energy	-1010.56356534	Eh
Nuclear Repulsion	1100.61880879	Eh
Electronic Energy	-2111.18237413	Eh
One Electron Energy	-3593.83969103	Eh
Two Electron Energy	1482.65731690	Eh
Potential Energy	-2014.97945046	Eh
Kinetic Energy	1004.41588512	Eh
Virial Ratio	2.00612065

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.67300	12.65301	-0.01999
y	14.53089	-14.09855	0.43234
z	-1.88901	2.83131	0.94230
μ [Debye]			2.63570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56356534	Eh
Dispersion correction	-0.01349539	Eh
Final Single Point Energy	-1010.46460704	Eh
Nuclear Repulsion	1100.61880879	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF107_orca
B	1.580054	-1.410305	0.189927
F	0.210771	-1.176187	0.412059
F	2.284650	-1.096867	1.390392
F	1.802801	-2.727678	-0.135119
O	2.008216	-0.492173	-0.876654
H	2.944447	-0.602507	-1.064420
H	-0.283707	2.326838	-0.635454
H	-2.778649	-0.432324	-0.006451
O	-1.238879	2.308293	-0.930730
H	-1.428762	1.360767	-1.844645
O	-2.660576	1.039257	1.103998
H	-2.058582	0.743107	1.841944
H	-1.763108	2.041645	-0.149778
H	-3.453310	1.389158	1.515504
O	-2.559836	-1.096543	-0.688366
H	-1.757924	-1.520147	-0.360713
O	1.261596	2.166372	-0.145676
H	1.333697	2.085975	0.815331
H	1.594869	1.316080	-0.478264
O	-1.051655	0.128379	2.957508
H	-0.839886	-0.761613	2.661576
H	-0.191878	0.591990	2.934554
O	0.582011	-0.612004	-3.150614
H	0.504900	-1.532294	-3.411196
H	1.144908	-0.601947	-2.341692
O	-1.635414	0.495161	-2.497539
H	-0.766867	0.084310	-2.823567
H	-2.069692	-0.187617	-1.888703
O	1.484878	1.140677	2.590238
H	1.867563	0.321577	2.217823
H	2.067850	1.420452	3.298722

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	F4	1.375043
B1	F3	1.426820
B1	F2	1.406801
B1	O5	1.471015
O5	H6	0.961227
H7	O9	0.999943
H8	O15	0.976767
O9	H13	0.977652
O9	H10	1.330076
H10	O26	1.103743
O11	H12	0.997329
O11	H14	0.959268
O15	H16	0.964292
O17	H18	0.967056
O17	H19	0.971948
O20	H22	0.977077
O20	H21	0.961513
O23	H25	0.985550
O23	H24	0.959574
O26	H28	1.012652
O26	H27	1.014626
O29	H30	0.977786
O29	H31	0.959208

Total SCF energy

	Value	Units
Total Energy	-1010.56360780	Eh
Nuclear Repulsion	1100.72580230	Eh
Electronic Energy	-2111.28941011	Eh
One Electron Energy	-3594.04979235	Eh
Two Electron Energy	1482.76038224	Eh
Potential Energy	-2014.98362424	Eh
Kinetic Energy	1004.42001643	Eh
Virial Ratio	2.00611656

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.66578	12.64650	-0.01928
y	14.54692	-14.10981	0.43711
z	-1.90733	2.84779	0.94046
μ [Debye]			2.63650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5636078	Eh
Dispersion correction	-0.01349845	Eh
Final Single Point Energy	-1010.46461015	Eh
Nuclear Repulsion	1100.7258023	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF107_orca
B	1.580054	-1.410305	0.189927
F	0.210771	-1.176187	0.412059
F	2.284650	-1.096867	1.390392
F	1.802801	-2.727678	-0.135119
O	2.008216	-0.492173	-0.876654
H	2.944447	-0.602507	-1.064420
H	-0.283707	2.326838	-0.635454
H	-2.778649	-0.432324	-0.006451
O	-1.238879	2.308293	-0.930730
H	-1.428762	1.360767	-1.844645
O	-2.660576	1.039257	1.103998
H	-2.058582	0.743107	1.841944
H	-1.763108	2.041645	-0.149778
H	-3.453310	1.389158	1.515504
O	-2.559836	-1.096543	-0.688366
H	-1.757924	-1.520147	-0.360713
O	1.261596	2.166372	-0.145676
H	1.333697	2.085975	0.815331
H	1.594869	1.316080	-0.478264
O	-1.051655	0.128379	2.957508
H	-0.839886	-0.761613	2.661576
H	-0.191878	0.591990	2.934554
O	0.582011	-0.612004	-3.150614
H	0.504900	-1.532294	-3.411196
H	1.144908	-0.601947	-2.341692
O	-1.635414	0.495161	-2.497539
H	-0.766867	0.084310	-2.823567
H	-2.069692	-0.187617	-1.888703
O	1.484878	1.140677	2.590238
H	1.867563	0.321577	2.217823
H	2.067850	1.420452	3.298722

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	F4	1.375043
B1	F3	1.426820
B1	F2	1.406801
B1	O5	1.471015
O5	H6	0.961227
H7	O9	0.999943
H8	O15	0.976767
O9	H13	0.977652
O9	H10	1.330076
H10	O26	1.103743
O11	H12	0.997329
O11	H14	0.959268
O15	H16	0.964292
O17	H18	0.967056
O17	H19	0.971948
O20	H22	0.977077
O20	H21	0.961513
O23	H25	0.985550
O23	H24	0.959574
O26	H28	1.012652
O26	H27	1.014626
O29	H30	0.977786
O29	H31	0.959208

Total SCF energy

	Value	Units
Total Energy	-1010.56361275	Eh
Nuclear Repulsion	1100.72580230	Eh
Electronic Energy	-2111.28941505	Eh
One Electron Energy	-3594.05016465	Eh
Two Electron Energy	1482.76074960	Eh
Potential Energy	-2014.98396989	Eh
Kinetic Energy	1004.42035714	Eh
Virial Ratio	2.00611622

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.66578	12.64653	-0.01925
y	14.54692	-14.10985	0.43707
z	-1.90733	2.84782	0.94050
μ [Debye]			2.63654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56361275	Eh
Dispersion correction	-0.01349845	Eh
Final Single Point Energy	-1010.4646151	Eh
Nuclear Repulsion	1100.7258023	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF107_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497662
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