/9H2O/7H2O-OH-H3O-BF3/gas CONF212

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF212_orca
B	0.724957	-1.537526	0.448532
F	0.342605	-2.706434	-0.258602
F	0.352870	-0.421730	-0.301601
F	0.004545	-1.543892	1.677373
O	2.147148	-1.457648	0.667202
H	2.475978	-2.180017	1.205096
H	-1.009086	1.725534	1.407595
H	-2.699474	-1.027286	-0.089646
O	-1.734346	1.826539	0.731452
H	-1.250010	2.052635	-0.366111
O	-1.962863	-1.976630	-1.607346
H	-1.157864	-2.342844	-1.199413
H	-2.219815	0.956734	0.725251
H	-2.431675	-2.711895	-2.006493
O	-2.821428	-0.600224	0.773177
H	-2.204491	-1.066826	1.346346
O	1.796474	2.664221	-0.987096
H	2.001097	3.557190	-0.702856
H	2.159642	2.068824	-0.299781
O	0.202002	1.331157	2.490853
H	0.088985	0.378016	2.578704
H	1.079008	1.414397	2.082639
O	-0.877559	0.216127	-3.019577
H	0.036737	-0.081471	-2.993123
H	-1.368072	-0.510225	-2.594768
O	-0.764190	2.299629	-1.408498
H	0.215798	2.446674	-1.277849
H	-0.865106	1.533273	-2.043746
O	2.697400	1.105203	1.090447
H	3.567117	1.228484	1.475738
H	2.592557	0.134080	0.917364

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	1.441119
B1	F3	1.395044
B1	F2	1.418653
B1	F4	1.424459
O5	H6	0.958789
H7	O9	0.996681
H8	O15	0.970422
O9	H10	1.220797
O9	H13	0.996132
H10	O26	1.176264
O11	H12	0.973933
O11	H14	0.959019
O15	H16	0.962731
O17	H19	0.979178
O17	H18	0.959196
O20	H22	0.970931
O20	H21	0.963830
O23	H24	0.961874
O23	H25	0.973988
O26	H28	1.000513
O26	H27	0.999534
O29	H30	0.959195
O29	H31	0.991983

Total SCF energy

	Value	Units
Total Energy	-1010.55853453	Eh
Nuclear Repulsion	1115.97956266	Eh
Electronic Energy	-2126.53809719	Eh
One Electron Energy	-3625.43637938	Eh
Two Electron Energy	1498.89828219	Eh
Potential Energy	-2014.96059881	Eh
Kinetic Energy	1004.40206428	Eh
Virial Ratio	2.00612949

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08871	3.53701	1.44829
y	13.33585	-13.79362	-0.45777
z	-3.34409	3.32208	-0.02201
μ [Debye]			3.86119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55853453	Eh
Dispersion correction	-0.01358875	Eh
Final Single Point Energy	-1010.46035697	Eh
Nuclear Repulsion	1115.97956266	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF212_orca
B	0.723493	-1.536328	0.449872
F	0.340004	-2.704711	-0.258455
F	0.352564	-0.420360	-0.299818
F	0.002677	-1.543610	1.678750
O	2.145896	-1.458032	0.669209
H	2.475555	-2.180799	1.205997
H	-1.009124	1.724518	1.408149
H	-2.698571	-1.027606	-0.091024
O	-1.734438	1.825308	0.732002
H	-1.250199	2.052358	-0.364532
O	-1.963325	-1.977812	-1.607197
H	-1.156376	-2.342983	-1.202484
H	-2.219069	0.955000	0.725060
H	-2.432995	-2.713658	-2.004502
O	-2.821479	-0.601854	0.772362
H	-2.204156	-1.068434	1.345160
O	1.796736	2.663862	-0.988225
H	2.003171	3.556437	-0.705553
H	2.160117	2.068766	-0.300662
O	0.202766	1.332033	2.490907
H	0.089356	0.379151	2.580810
H	1.079364	1.413792	2.081221
O	-0.877836	0.216912	-3.018352
H	0.036882	-0.077971	-2.997554
H	-1.364881	-0.511900	-2.594004
O	-0.764477	2.300935	-1.407409
H	0.215620	2.447935	-1.277034
H	-0.865079	1.534619	-2.042737
O	2.697416	1.105341	1.089306
H	3.566228	1.228921	1.475645
H	2.593108	0.134243	0.916345

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	1.441343
B1	F3	1.394635
B1	F2	1.419123
B1	F4	1.424700
O5	H6	0.958754
H7	O9	0.996701
H8	O15	0.970467
O9	H10	1.220011
O9	H13	0.996168
H10	O26	1.176991
O11	H12	0.973812
O11	H14	0.959120
O15	H16	0.962747
O17	H19	0.979249
O17	H18	0.958754
O20	H22	0.971057
O20	H21	0.963809
O23	H24	0.961300
O23	H25	0.973884
O26	H28	1.000501
O26	H27	0.999598
O29	H30	0.958835
O29	H31	0.991881

Total SCF energy

	Value	Units
Total Energy	-1010.55854479	Eh
Nuclear Repulsion	1116.03237036	Eh
Electronic Energy	-2126.59091515	Eh
One Electron Energy	-3625.54413678	Eh
Two Electron Energy	1498.95322163	Eh
Potential Energy	-2014.96148782	Eh
Kinetic Energy	1004.40294303	Eh
Virial Ratio	2.00612862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.06896	3.52699	1.45803
y	13.32631	-13.78370	-0.45739
z	-3.36038	3.33302	-0.02736
μ [Debye]			3.88472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55854479	Eh
Dispersion correction	-0.01358962	Eh
Final Single Point Energy	-1010.46036905	Eh
Nuclear Repulsion	1116.03237036	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF212_orca
B	0.718122	-1.532265	0.454431
F	0.332702	-2.698889	-0.258969
F	0.351235	-0.415159	-0.292897
F	-0.004476	-1.543008	1.682997
O	2.140771	-1.458816	0.676676
H	2.473064	-2.183233	1.209386
H	-1.007883	1.720378	1.409789
H	-2.694358	-1.032359	-0.096712
O	-1.734322	1.820534	0.734541
H	-1.252684	2.052858	-0.358255
O	-1.959824	-1.980528	-1.611861
H	-1.156895	-2.347314	-1.200949
H	-2.216323	0.948525	0.724960
H	-2.436760	-2.717692	-1.998675
O	-2.819751	-0.607563	0.767041
H	-2.203945	-1.075129	1.340794
O	1.798275	2.661943	-0.993788
H	2.011390	3.553908	-0.716717
H	2.161741	2.067941	-0.305123
O	0.206019	1.334975	2.491273
H	0.091201	0.383023	2.588778
H	1.080966	1.411658	2.076212
O	-0.878420	0.221372	-3.016968
H	0.037921	-0.065908	-3.013076
H	-1.356359	-0.512885	-2.592027
O	-0.765656	2.305455	-1.403235
H	0.214924	2.451014	-1.273971
H	-0.866299	1.538945	-2.037959
O	2.697540	1.106296	1.084340
H	3.563274	1.231259	1.475575
H	2.593793	0.134751	0.915602

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	1.441776
B1	F3	1.393209
B1	F2	1.420739
B1	F4	1.425355
O5	H6	0.958634
H7	O9	0.996847
H8	O15	0.970693
O9	H10	1.216615
O9	H13	0.996402
H10	O26	1.180248
O11	H12	0.973692
O11	H14	0.959429
O15	H16	0.962823
O17	H19	0.979390
O17	H18	0.958012
O20	H22	0.971436
O20	H21	0.963796
O23	H24	0.960326
O23	H25	0.973722
O26	H28	1.000271
O26	H27	0.999717
O29	H30	0.958215
O29	H31	0.991532

Total SCF energy

	Value	Units
Total Energy	-1010.55859581	Eh
Nuclear Repulsion	1116.25463625	Eh
Electronic Energy	-2126.81323206	Eh
One Electron Energy	-3626.00245104	Eh
Two Electron Energy	1499.18921898	Eh
Potential Energy	-2014.96365455	Eh
Kinetic Energy	1004.40505874	Eh
Virial Ratio	2.00612655

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01674	3.49012	1.47338
y	13.28862	-13.75126	-0.46264
z	-3.39360	3.37464	-0.01897
μ [Debye]			3.92561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55859581	Eh
Dispersion correction	-0.01359333	Eh
Final Single Point Energy	-1010.46040012	Eh
Nuclear Repulsion	1116.25463625	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF212_orca
B	0.716848	-1.531797	0.455529
F	0.331869	-2.698355	-0.258459
F	0.350419	-0.414172	-0.291048
F	-0.006407	-1.542754	1.683560
O	2.139140	-1.458547	0.678488
H	2.471282	-2.183429	1.210601
H	-1.008117	1.719140	1.411048
H	-2.693037	-1.032357	-0.097939
O	-1.734386	1.819014	0.735407
H	-1.252123	2.051541	-0.355785
O	-1.959216	-1.980896	-1.610286
H	-1.154018	-2.346888	-1.202368
H	-2.216126	0.946766	0.724901
H	-2.434966	-2.717624	-1.998849
O	-2.819321	-0.608530	0.766195
H	-2.203606	-1.076283	1.339908
O	1.799131	2.660750	-0.995822
H	2.014391	3.553273	-0.720742
H	2.162321	2.067324	-0.306609
O	0.206539	1.335371	2.491390
H	0.091942	0.383572	2.590576
H	1.080827	1.411799	2.075061
O	-0.880101	0.222539	-3.017036
H	0.037034	-0.063669	-3.017181
H	-1.356047	-0.513001	-2.592061
O	-0.766073	2.306160	-1.401855
H	0.214506	2.451823	-1.273776
H	-0.866869	1.540509	-2.037310
O	2.697103	1.106430	1.084119
H	3.562787	1.231482	1.476282
H	2.593271	0.134900	0.915258

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	1.441524
B1	F3	1.393102
B1	F2	1.420861
B1	F4	1.425229
O5	H6	0.958601
H7	O9	0.996962
H8	O15	0.970724
O9	H10	1.215461
O9	H13	0.996494
H10	O26	1.181244
O11	H12	0.974008
O11	H14	0.959212
O15	H16	0.962831
O17	H19	0.979324
O17	H18	0.958438
O20	H22	0.971365
O20	H21	0.963790
O23	H24	0.960756
O23	H25	0.973729
O26	H28	1.000092
O26	H27	0.999578
O29	H30	0.958561
O29	H31	0.991547

Total SCF energy

	Value	Units
Total Energy	-1010.55865162	Eh
Nuclear Repulsion	1116.36128365	Eh
Electronic Energy	-2126.91993527	Eh
One Electron Energy	-3626.22092048	Eh
Two Electron Energy	1499.30098521	Eh
Potential Energy	-2014.96208883	Eh
Kinetic Energy	1004.40343720	Eh
Virial Ratio	2.00612823

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.00011	3.48127	1.48116
y	13.28486	-13.74781	-0.46296
z	-3.40929	3.38500	-0.02430
μ [Debye]			3.94491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55865162	Eh
Dispersion correction	-0.01359531	Eh
Final Single Point Energy	-1010.46040998	Eh
Nuclear Repulsion	1116.36128365	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF212_orca
B	0.713917	-1.530945	0.458230
F	0.331273	-2.697387	-0.257248
F	0.347624	-0.412107	-0.286827
F	-0.011465	-1.543209	1.684400
O	2.135078	-1.457332	0.682952
H	2.465810	-2.183704	1.213831
H	-1.006610	1.715285	1.413163
H	-2.688838	-1.033487	-0.101131
O	-1.734151	1.814731	0.738311
H	-1.254524	2.050622	-0.349049
O	-1.954617	-1.980523	-1.608018
H	-1.146829	-2.345211	-1.202157
H	-2.214706	0.941351	0.724960
H	-2.427959	-2.716599	-1.999794
O	-2.817885	-0.610490	0.763173
H	-2.203366	-1.078359	1.338103
O	1.802362	2.656783	-1.002584
H	2.023232	3.550706	-0.733589
H	2.164651	2.065559	-0.311315
O	0.207714	1.336301	2.492324
H	0.093447	0.384936	2.595211
H	1.080623	1.412349	2.073426
O	-0.885669	0.226408	-3.019586
H	0.032773	-0.057822	-3.027394
H	-1.357089	-0.510759	-2.592523
O	-0.767274	2.307303	-1.398111
H	0.213301	2.451685	-1.272720
H	-0.869616	1.543987	-2.035226
O	2.695748	1.106896	1.084342
H	3.561029	1.232062	1.479082
H	2.591067	0.135089	0.916891

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	1.440700
B1	F3	1.393226
B1	F2	1.420884
B1	F4	1.424718
O5	H6	0.958557
H7	O9	0.997312
H8	O15	0.970876
O9	H10	1.211626
O9	H13	0.996947
H10	O26	1.184833
O11	H12	0.974804
O11	H14	0.958827
O15	H16	0.962850
O17	H19	0.979108
O17	H18	0.959292
O20	H22	0.971200
O20	H21	0.963711
O23	H24	0.961449
O23	H25	0.973671
O26	H28	0.999520
O26	H27	0.999048
O29	H30	0.959269
O29	H31	0.991669

Total SCF energy

	Value	Units
Total Energy	-1010.55879511	Eh
Nuclear Repulsion	1116.62484840	Eh
Electronic Energy	-2127.18364352	Eh
One Electron Energy	-3626.75422771	Eh
Two Electron Energy	1499.57058420	Eh
Potential Energy	-2014.96050541	Eh
Kinetic Energy	1004.40171030	Eh
Virial Ratio	2.00613010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.96602	3.45842	1.49240
y	13.27941	-13.74496	-0.46555
z	-3.43777	3.41376	-0.02401
μ [Debye]			3.97413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55879511	Eh
Dispersion correction	-0.01360034	Eh
Final Single Point Energy	-1010.46042831	Eh
Nuclear Repulsion	1116.6248484	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF212_orca
B	0.712501	-1.530266	0.459692
F	0.331057	-2.696592	-0.256712
F	0.346210	-0.411169	-0.285262
F	-0.013998	-1.543388	1.684983
O	2.133276	-1.456551	0.685515
H	2.462974	-2.183707	1.216007
H	-1.007099	1.713367	1.415856
H	-2.686318	-1.034887	-0.102861
O	-1.734075	1.812286	0.739970
H	-1.253312	2.047292	-0.343813
O	-1.950735	-1.979792	-1.608282
H	-1.143677	-2.344112	-1.200420
H	-2.214332	0.938338	0.725384
H	-2.423333	-2.716127	-2.000551
O	-2.816925	-0.611185	0.761006
H	-2.204127	-1.079453	1.337490
O	1.804842	2.653928	-1.007481
H	2.028600	3.548125	-0.742044
H	2.165970	2.064245	-0.314438
O	0.207968	1.336891	2.492675
H	0.094013	0.385770	2.597927
H	1.080580	1.412580	2.072949
O	-0.889364	0.229062	-3.021667
H	0.029404	-0.053810	-3.032835
H	-1.357977	-0.508796	-2.592785
O	-0.768152	2.308026	-1.395723
H	0.212512	2.451987	-1.273189
H	-0.871797	1.546889	-2.034751
O	2.694817	1.107336	1.085216
H	3.559592	1.232411	1.480992
H	2.589993	0.135441	0.918230

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	1.440497
B1	F3	1.393379
B1	F2	1.420933
B1	F4	1.424539
O5	H6	0.958581
H7	O9	0.997547
H8	O15	0.971003
O9	H10	1.208696
O9	H13	0.997319
H10	O26	1.187382
O11	H12	0.974896
O11	H14	0.958860
O15	H16	0.962876
O17	H19	0.979004
O17	H18	0.959225
O20	H22	0.971262
O20	H21	0.963688
O23	H24	0.961393
O23	H25	0.973639
O26	H28	0.999214
O26	H27	0.998720
O29	H30	0.959228
O29	H31	0.991692

Total SCF energy

	Value	Units
Total Energy	-1010.55885929	Eh
Nuclear Repulsion	1116.74902923	Eh
Electronic Energy	-2127.30788852	Eh
One Electron Energy	-3627.00455914	Eh
Two Electron Energy	1499.69667062	Eh
Potential Energy	-2014.96263306	Eh
Kinetic Energy	1004.40377377	Eh
Virial Ratio	2.00612810

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.95124	3.44562	1.49438
y	13.27349	-13.74298	-0.46949
z	-3.44613	3.43120	-0.01493
μ [Debye]			3.98163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55885929	Eh
Dispersion correction	-0.01360271	Eh
Final Single Point Energy	-1010.4604382	Eh
Nuclear Repulsion	1116.74902923	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF212_orca
B	0.708944	-1.528008	0.463830
F	0.329696	-2.694197	-0.254502
F	0.343085	-0.409014	-0.282236
F	-0.020150	-1.542550	1.687258
O	2.129109	-1.454448	0.692757
H	2.455737	-2.183235	1.223106
H	-1.003733	1.706830	1.419978
H	-2.679496	-1.037638	-0.107573
O	-1.732951	1.805257	0.745325
H	-1.258567	2.044922	-0.329782
O	-1.939949	-1.977368	-1.609191
H	-1.133430	-2.339304	-1.198204
H	-2.210971	0.928680	0.726334
H	-2.409180	-2.715292	-2.003174
O	-2.814370	-0.612898	0.755617
H	-2.206754	-1.083306	1.335971
O	1.812808	2.644168	-1.022489
H	2.044797	3.538826	-0.768032
H	2.170706	2.059719	-0.323835
O	0.208050	1.337708	2.495024
H	0.095379	0.387089	2.605397
H	1.080376	1.412977	2.073655
O	-0.900777	0.236739	-3.027935
H	0.018778	-0.041427	-3.048347
H	-1.360631	-0.503976	-2.594369
O	-0.771011	2.310409	-1.389408
H	0.209983	2.449819	-1.272901
H	-0.879856	1.554230	-2.032035
O	2.691694	1.108882	1.089344
H	3.554764	1.233859	1.487655
H	2.587126	0.136746	0.923693

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	1.440377
B1	F3	1.393777
B1	F2	1.421206
B1	F4	1.424277
O5	H6	0.958690
H7	O9	0.998300
H8	O15	0.971438
O9	H10	1.199306
O9	H13	0.998625
H10	O26	1.196245
O11	H12	0.974875
O11	H14	0.959131
O15	H16	0.962960
O17	H19	0.978667
O17	H18	0.958635
O20	H22	0.971684
O20	H21	0.963615
O23	H24	0.960924
O23	H25	0.973706
O26	H28	0.998310
O26	H27	0.997676
O29	H30	0.958729
O29	H31	0.991677

Total SCF energy

	Value	Units
Total Energy	-1010.55901568	Eh
Nuclear Repulsion	1117.02309755	Eh
Electronic Energy	-2127.58211323	Eh
One Electron Energy	-3627.55130991	Eh
Two Electron Energy	1499.96919667	Eh
Potential Energy	-2014.96551056	Eh
Kinetic Energy	1004.40649488	Eh
Virial Ratio	2.00612553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91372	3.40989	1.49617
y	13.25549	-13.73587	-0.48038
z	-3.47364	3.48350	0.00986
μ [Debye]			3.99426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55901568	Eh
Dispersion correction	-0.01360781	Eh
Final Single Point Energy	-1010.46045768	Eh
Nuclear Repulsion	1117.02309755	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF212_orca
B	0.709558	-1.527695	0.464203
F	0.329452	-2.694242	-0.253535
F	0.344160	-0.409544	-0.282830
F	-0.019232	-1.541821	1.688164
O	2.130078	-1.454502	0.693672
H	2.456711	-2.182432	1.225152
H	-1.002789	1.705461	1.421191
H	-2.678653	-1.036578	-0.108576
O	-1.732433	1.803973	0.746517
H	-1.260120	2.044396	-0.325754
O	-1.938928	-1.977064	-1.611156
H	-1.132259	-2.338061	-1.199627
H	-2.209976	0.926834	0.726825
H	-2.407593	-2.716155	-2.003621
O	-2.814411	-0.612674	0.754883
H	-2.208383	-1.084420	1.335788
O	1.814265	2.639982	-1.026165
H	2.050014	3.534822	-0.775976
H	2.171254	2.057638	-0.325591
O	0.207254	1.337733	2.495615
H	0.095064	0.387066	2.606440
H	1.080081	1.412741	2.074872
O	-0.904132	0.238439	-3.028455
H	0.016124	-0.036946	-3.052233
H	-1.360496	-0.504218	-2.594573
O	-0.772456	2.312022	-1.388626
H	0.208528	2.450058	-1.273788
H	-0.882565	1.556925	-2.031977
O	2.690848	1.109703	1.091515
H	3.553103	1.235431	1.491352
H	2.587180	0.137349	0.927174

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	1.440795
B1	F3	1.393498
B1	F2	1.421429
B1	F4	1.424575
O5	H6	0.958667
H7	O9	0.998634
H8	O15	0.971435
O9	H10	1.196097
O9	H13	0.998903
H10	O26	1.199640
O11	H12	0.974879
O11	H14	0.959130
O15	H16	0.962946
O17	H19	0.978453
O17	H18	0.958598
O20	H22	0.971842
O20	H21	0.963658
O23	H24	0.960871
O23	H25	0.973684
O26	H28	0.998096
O26	H27	0.997282
O29	H30	0.958729
O29	H31	0.991578

Total SCF energy

	Value	Units
Total Energy	-1010.55897850	Eh
Nuclear Repulsion	1116.91460098	Eh
Electronic Energy	-2127.47357948	Eh
One Electron Energy	-3627.33604174	Eh
Two Electron Energy	1499.86246227	Eh
Potential Energy	-2014.96483311	Eh
Kinetic Energy	1004.40585461	Eh
Virial Ratio	2.00612613

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91565	3.40962	1.49398
y	13.25585	-13.73625	-0.48039
z	-3.47602	3.49562	0.01960
μ [Debye]			3.98919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5589785	Eh
Dispersion correction	-0.0136047	Eh
Final Single Point Energy	-1010.460462	Eh
Nuclear Repulsion	1116.91460098	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF212_orca
B	0.709558	-1.527695	0.464203
F	0.329452	-2.694242	-0.253535
F	0.344160	-0.409544	-0.282830
F	-0.019232	-1.541821	1.688164
O	2.130078	-1.454502	0.693672
H	2.456711	-2.182432	1.225152
H	-1.002789	1.705461	1.421191
H	-2.678653	-1.036578	-0.108576
O	-1.732433	1.803973	0.746517
H	-1.260120	2.044396	-0.325754
O	-1.938928	-1.977064	-1.611156
H	-1.132259	-2.338061	-1.199627
H	-2.209976	0.926834	0.726825
H	-2.407593	-2.716155	-2.003621
O	-2.814411	-0.612674	0.754883
H	-2.208383	-1.084420	1.335788
O	1.814265	2.639982	-1.026165
H	2.050014	3.534822	-0.775976
H	2.171254	2.057638	-0.325591
O	0.207254	1.337733	2.495615
H	0.095064	0.387066	2.606440
H	1.080081	1.412741	2.074872
O	-0.904132	0.238439	-3.028455
H	0.016124	-0.036946	-3.052233
H	-1.360496	-0.504218	-2.594573
O	-0.772456	2.312022	-1.388626
H	0.208528	2.450058	-1.273788
H	-0.882565	1.556925	-2.031977
O	2.690848	1.109703	1.091515
H	3.553103	1.235431	1.491352
H	2.587180	0.137349	0.927174

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	1.440795
B1	F3	1.393498
B1	F2	1.421429
B1	F4	1.424575
O5	H6	0.958667
H7	O9	0.998634
H8	O15	0.971435
O9	H10	1.196097
O9	H13	0.998903
H10	O26	1.199640
O11	H12	0.974879
O11	H14	0.959130
O15	H16	0.962946
O17	H19	0.978453
O17	H18	0.958598
O20	H22	0.971842
O20	H21	0.963658
O23	H24	0.960871
O23	H25	0.973684
O26	H28	0.998096
O26	H27	0.997282
O29	H30	0.958729
O29	H31	0.991578

Total SCF energy

	Value	Units
Total Energy	-1010.55897391	Eh
Nuclear Repulsion	1116.91460098	Eh
Electronic Energy	-2127.47357489	Eh
One Electron Energy	-3627.33565008	Eh
Two Electron Energy	1499.86207519	Eh
Potential Energy	-2014.96452606	Eh
Kinetic Energy	1004.40555215	Eh
Virial Ratio	2.00612643

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91565	3.40955	1.49391
y	13.25585	-13.73629	-0.48043
z	-3.47602	3.49568	0.01966
μ [Debye]			3.98906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55897391	Eh
Dispersion correction	-0.0136047	Eh
Final Single Point Energy	-1010.46045742	Eh
Nuclear Repulsion	1116.91460098	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF212_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497692
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