/9H2O/7H2O-OH-H3O-BF3/gas CONF112

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF112_orca
B	1.050657	-1.373442	-0.138972
F	0.716071	-2.509423	0.637905
F	-0.070896	-0.519098	-0.171014
F	2.097459	-0.691659	0.525584
O	1.365872	-1.701549	-1.499140
H	2.145482	-2.249634	-1.598197
H	2.018163	1.385798	-0.223468
H	1.099931	-0.096543	2.568652
O	1.599479	2.240084	-0.382977
H	0.557973	2.104832	-1.499371
O	-2.857758	-0.597403	-0.112953
H	-2.992363	-0.860734	0.802281
H	1.037755	2.391996	0.405090
H	-1.944694	-0.858883	-0.284337
O	0.306397	0.236055	3.000689
H	-0.355765	-0.469717	2.871223
O	0.117466	-0.218440	-3.332725
H	-0.681729	-0.704097	-3.547201
H	0.636417	-0.804329	-2.730402
O	-1.387163	-1.899237	2.380476
H	-1.503649	-2.570092	3.055745
H	-0.752455	-2.268279	1.745921
O	-2.121470	2.010452	-0.475305
H	-1.637574	2.199304	0.350625
H	-2.533210	1.127377	-0.342297
O	-0.250208	1.988951	-2.119074
H	-0.142376	1.104991	-2.623075
H	-1.092925	1.972009	-1.487582
O	-0.284687	2.387657	1.627038
H	-0.315609	3.120182	2.245698
H	-0.111751	1.566939	2.167669

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	F3	1.410252
B1	F4	1.415011
B1	F2	1.416312
B1	O5	1.434250
O5	H6	0.958124
H7	O9	0.964647
H8	O15	0.962795
O9	H13	0.979623
H10	O26	1.024996
O11	H12	0.961829
O11	H14	0.965106
O15	H16	0.976388
O17	H19	0.987608
O17	H18	0.959466
O20	H22	0.970416
O20	H21	0.958960
O23	H25	0.983383
O23	H24	0.975695
O26	H27	1.023245
O26	H28	1.053205
O29	H30	0.959317
O29	H31	0.997881

Total SCF energy

	Value	Units
Total Energy	-1010.55987207	Eh
Nuclear Repulsion	1116.65470136	Eh
Electronic Energy	-2127.21457343	Eh
One Electron Energy	-3626.28931748	Eh
Two Electron Energy	1499.07474405	Eh
Potential Energy	-2014.96131428	Eh
Kinetic Energy	1004.40144221	Eh
Virial Ratio	2.00613144

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.58788	9.28428	-0.30360
y	10.74885	-11.43924	-0.69039
z	0.66185	0.29492	0.95677
μ [Debye]			3.09663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55987207	Eh
Dispersion correction	-0.0136414	Eh
Final Single Point Energy	-1010.4614919	Eh
Nuclear Repulsion	1116.65470136	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF112_orca
B	1.050813	-1.373401	-0.139071
F	0.716604	-2.509072	0.638390
F	-0.070694	-0.519028	-0.170746
F	2.098192	-0.691523	0.524336
O	1.365224	-1.702411	-1.499230
H	2.144732	-2.250588	-1.598454
H	2.018403	1.386629	-0.223828
H	1.100483	-0.096491	2.569850
O	1.599138	2.240738	-0.382858
H	0.557915	2.103442	-1.499026
O	-2.858306	-0.597522	-0.112621
H	-2.991291	-0.859281	0.803281
H	1.037341	2.391787	0.405312
H	-1.945268	-0.858548	-0.285110
O	0.306223	0.236231	3.000434
H	-0.354969	-0.470679	2.871997
O	0.117921	-0.218146	-3.332994
H	-0.681282	-0.704228	-3.548232
H	0.636672	-0.803438	-2.729686
O	-1.388419	-1.899426	2.378825
H	-1.504867	-2.569008	3.055448
H	-0.750367	-2.268027	1.747473
O	-2.121621	2.010348	-0.475449
H	-1.638054	2.199282	0.350660
H	-2.533561	1.127362	-0.342278
O	-0.250191	1.988863	-2.119036
H	-0.142221	1.105464	-2.624043
H	-1.092877	1.970812	-1.487591
O	-0.284669	2.388069	1.627237
H	-0.315796	3.119578	2.247053
H	-0.112366	1.566279	2.166463

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	F3	1.410225
B1	F4	1.414945
B1	F2	1.416294
B1	O5	1.434271
O5	H6	0.958111
H7	O9	0.964664
H8	O15	0.962785
O9	H13	0.979614
H10	O26	1.024976
O11	H12	0.961810
O11	H14	0.965156
O15	H16	0.976418
O17	H19	0.987750
O17	H18	0.959859
O20	H22	0.970352
O20	H21	0.959020
O23	H25	0.983409
O23	H24	0.975699
O26	H27	1.023271
O26	H28	1.053171
O29	H30	0.959295
O29	H31	0.997894

Total SCF energy

	Value	Units
Total Energy	-1010.55987437	Eh
Nuclear Repulsion	1116.62255536	Eh
Electronic Energy	-2127.18242973	Eh
One Electron Energy	-3626.22434448	Eh
Two Electron Energy	1499.04191475	Eh
Potential Energy	-2014.96083997	Eh
Kinetic Energy	1004.40096560	Eh
Virial Ratio	2.00613192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.58778	9.28781	-0.29997
y	10.74682	-11.43791	-0.69109
z	0.66663	0.29490	0.96153
μ [Debye]			3.10488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55987437	Eh
Dispersion correction	-0.0136409	Eh
Final Single Point Energy	-1010.46150391	Eh
Nuclear Repulsion	1116.62255536	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF112_orca
B	1.050923	-1.373329	-0.138970
F	0.716662	-2.508697	0.638967
F	-0.070373	-0.518714	-0.170575
F	2.098666	-0.691541	0.523893
O	1.364809	-1.702868	-1.499146
H	2.144166	-2.251237	-1.598483
H	2.018049	1.386483	-0.223598
H	1.100809	-0.096624	2.570001
O	1.598816	2.240549	-0.382902
H	0.557554	2.104199	-1.499067
O	-2.858286	-0.597298	-0.112256
H	-2.990732	-0.859276	0.803663
H	1.037087	2.392025	0.405270
H	-1.945597	-0.858987	-0.285518
O	0.306816	0.236199	3.000969
H	-0.354971	-0.469932	2.871625
O	0.118518	-0.218132	-3.332994
H	-0.680485	-0.704050	-3.549466
H	0.636708	-0.803895	-2.729614
O	-1.387695	-1.899053	2.379427
H	-1.505365	-2.569802	3.054668
H	-0.751172	-2.267868	1.746632
O	-2.121784	2.010278	-0.475511
H	-1.638233	2.199366	0.350558
H	-2.533559	1.127232	-0.342270
O	-0.250360	1.988760	-2.119216
H	-0.142390	1.104700	-2.623050
H	-1.093247	1.971774	-1.488050
O	-0.284643	2.387764	1.627456
H	-0.316025	3.119590	2.246891
H	-0.111821	1.566452	2.167165

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	F3	1.410202
B1	F4	1.414916
B1	F2	1.416325
B1	O5	1.434294
O5	H6	0.958109
H7	O9	0.964657
H8	O15	0.962772
O9	H13	0.979643
H10	O26	1.025005
O11	H12	0.961812
O11	H14	0.965144
O15	H16	0.976377
O17	H19	0.987779
O17	H18	0.959887
O20	H22	0.970369
O20	H21	0.959010
O23	H25	0.983403
O23	H24	0.975687
O26	H27	1.023264
O26	H28	1.053146
O29	H30	0.959299
O29	H31	0.997851

Total SCF energy

	Value	Units
Total Energy	-1010.55986858	Eh
Nuclear Repulsion	1116.61842372	Eh
Electronic Energy	-2127.17829230	Eh
One Electron Energy	-3626.21765372	Eh
Two Electron Energy	1499.03936141	Eh
Potential Energy	-2014.96068872	Eh
Kinetic Energy	1004.40082014	Eh
Virial Ratio	2.00613206

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59212	9.28867	-0.30345
y	10.74568	-11.43688	-0.69120
z	0.66276	0.29490	0.95765
μ [Debye]			3.09947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55986858	Eh
Dispersion correction	-0.01364046	Eh
Final Single Point Energy	-1010.46149994	Eh
Nuclear Repulsion	1116.61842372	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF112_orca
B	1.051031	-1.373333	-0.138907
F	0.716409	-2.508830	0.638752
F	-0.070031	-0.518456	-0.170473
F	2.098770	-0.691994	0.524403
O	1.364858	-1.702593	-1.499185
H	2.144033	-2.251206	-1.598625
H	2.018015	1.386481	-0.223609
H	1.100932	-0.096678	2.570168
O	1.598648	2.240466	-0.382933
H	0.557474	2.104597	-1.499200
O	-2.858230	-0.597200	-0.112264
H	-2.991099	-0.859495	0.803529
H	1.036979	2.392008	0.405289
H	-1.945532	-0.858981	-0.285050
O	0.306778	0.236037	3.000919
H	-0.354940	-0.470109	2.871547
O	0.118512	-0.218231	-3.332937
H	-0.680448	-0.704074	-3.548810
H	0.637021	-0.804017	-2.729900
O	-1.388105	-1.899132	2.378898
H	-1.505003	-2.569075	3.055043
H	-0.751093	-2.268017	1.746562
O	-2.122024	2.010278	-0.475583
H	-1.638321	2.199531	0.350329
H	-2.533945	1.127352	-0.342008
O	-0.250536	1.988885	-2.119220
H	-0.141981	1.105428	-2.624077
H	-1.093164	1.970751	-1.487827
O	-0.284729	2.387634	1.627479
H	-0.315708	3.119546	2.246847
H	-0.111727	1.566494	2.167347

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	F3	1.410174
B1	F4	1.414906
B1	F2	1.416361
B1	O5	1.434314
O5	H6	0.958112
H7	O9	0.964647
H8	O15	0.962770
O9	H13	0.979659
H10	O26	1.025034
O11	H12	0.961837
O11	H14	0.965092
O15	H16	0.976345
O17	H19	0.987750
O17	H18	0.959678
O20	H22	0.970417
O20	H21	0.958989
O23	H25	0.983402
O23	H24	0.975662
O26	H27	1.023309
O26	H28	1.053094
O29	H30	0.959308
O29	H31	0.997827

Total SCF energy

	Value	Units
Total Energy	-1010.55987572	Eh
Nuclear Repulsion	1116.61925357	Eh
Electronic Energy	-2127.17912929	Eh
One Electron Energy	-3626.22078293	Eh
Two Electron Energy	1499.04165364	Eh
Potential Energy	-2014.96114388	Eh
Kinetic Energy	1004.40126816	Eh
Virial Ratio	2.00613162

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59109	9.28989	-0.30120
y	10.74674	-11.43713	-0.69038
z	0.66264	0.29588	0.95852
μ [Debye]			3.09862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55987572	Eh
Dispersion correction	-0.01364022	Eh
Final Single Point Energy	-1010.46151199	Eh
Nuclear Repulsion	1116.61925357	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF112_orca
B	1.051083	-1.373249	-0.138906
F	0.716719	-2.508622	0.639088
F	-0.069998	-0.518446	-0.170425
F	2.098956	-0.691723	0.523971
O	1.364583	-1.702885	-1.499188
H	2.143800	-2.251429	-1.598675
H	2.017997	1.386722	-0.223785
H	1.101158	-0.096707	2.570398
O	1.598533	2.240712	-0.382859
H	0.557480	2.104029	-1.499059
O	-2.858566	-0.597327	-0.112016
H	-2.990538	-0.859000	0.804085
H	1.036802	2.391910	0.405372
H	-1.945892	-0.858815	-0.285323
O	0.306938	0.236089	3.000966
H	-0.354598	-0.470336	2.872134
O	0.118791	-0.218229	-3.333012
H	-0.679982	-0.704098	-3.549473
H	0.636980	-0.804079	-2.729733
O	-1.388172	-1.898899	2.378691
H	-1.505680	-2.569072	3.054505
H	-0.750756	-2.267650	1.746676
O	-2.122085	2.010236	-0.475608
H	-1.638487	2.199128	0.350425
H	-2.533843	1.127143	-0.342515
O	-0.250449	1.988802	-2.119283
H	-0.142394	1.105035	-2.623673
H	-1.093272	1.971614	-1.488140
O	-0.284582	2.387786	1.627546
H	-0.315793	3.119221	2.247460
H	-0.111890	1.566209	2.166859

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	F3	1.410143
B1	F4	1.414893
B1	F2	1.416385
B1	O5	1.434332
O5	H6	0.958111
H7	O9	0.964652
H8	O15	0.962771
O9	H13	0.979648
H10	O26	1.025039
O11	H12	0.961837
O11	H14	0.965083
O15	H16	0.976352
O17	H19	0.987768
O17	H18	0.959668
O20	H22	0.970422
O20	H21	0.958991
O23	H25	0.983418
O23	H24	0.975642
O26	H27	1.023293
O26	H28	1.053085
O29	H30	0.959304
O29	H31	0.997833

Total SCF energy

	Value	Units
Total Energy	-1010.55985607	Eh
Nuclear Repulsion	1116.60902243	Eh
Electronic Energy	-2127.16887850	Eh
One Electron Energy	-3626.19848822	Eh
Two Electron Energy	1499.02960971	Eh
Potential Energy	-2014.96075094	Eh
Kinetic Energy	1004.40089486	Eh
Virial Ratio	2.00613198

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59243	9.29078	-0.30165
y	10.74487	-11.43619	-0.69132
z	0.66266	0.29596	0.95863
μ [Debye]			3.10045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55985607	Eh
Dispersion correction	-0.01364015	Eh
Final Single Point Energy	-1010.46149296	Eh
Nuclear Repulsion	1116.60902243	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF112_orca
B	1.051097	-1.373207	-0.138898
F	0.716561	-2.508492	0.639173
F	-0.069829	-0.518215	-0.170420
F	2.099187	-0.691857	0.523794
O	1.364512	-1.703069	-1.499158
H	2.143628	-2.251762	-1.598617
H	2.017711	1.386859	-0.223825
H	1.101342	-0.096818	2.570425
O	1.598303	2.240883	-0.382886
H	0.557389	2.103943	-1.499084
O	-2.858558	-0.597084	-0.111838
H	-2.990578	-0.859247	0.804111
H	1.036559	2.392050	0.405343
H	-1.946055	-0.859047	-0.285445
O	0.307350	0.235940	3.001440
H	-0.354548	-0.470034	2.871895
O	0.119101	-0.218177	-3.333135
H	-0.679696	-0.704106	-3.549860
H	0.637085	-0.803905	-2.729516
O	-1.387972	-1.898624	2.378962
H	-1.505772	-2.569491	3.054046
H	-0.751285	-2.267242	1.746161
O	-2.122174	2.010256	-0.475634
H	-1.638651	2.199516	0.350360
H	-2.534009	1.127271	-0.342051
O	-0.250542	1.988642	-2.119314
H	-0.142144	1.104989	-2.623807
H	-1.093246	1.970819	-1.488100
O	-0.284591	2.387539	1.627717
H	-0.315863	3.119371	2.247152
H	-0.111467	1.566367	2.167512

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	F3	1.410135
B1	F4	1.414882
B1	F2	1.416397
B1	O5	1.434345
O5	H6	0.958112
H7	O9	0.964656
H8	O15	0.962770
O9	H13	0.979649
H10	O26	1.025052
O11	H12	0.961832
O11	H14	0.965104
O15	H16	0.976366
O17	H19	0.987796
O17	H18	0.959778
O20	H22	0.970405
O20	H21	0.958998
O23	H25	0.983420
O23	H24	0.975643
O26	H27	1.023282
O26	H28	1.053043
O29	H30	0.959300
O29	H31	0.997835

Total SCF energy

	Value	Units
Total Energy	-1010.55986108	Eh
Nuclear Repulsion	1116.59906028	Eh
Electronic Energy	-2127.15892136	Eh
One Electron Energy	-3626.17834989	Eh
Two Electron Energy	1499.01942854	Eh
Potential Energy	-2014.96062753	Eh
Kinetic Energy	1004.40076645	Eh
Virial Ratio	2.00613211

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59396	9.29076	-0.30320
y	10.74408	-11.43583	-0.69175
z	0.66125	0.29548	0.95673
μ [Debye]			3.09826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55986108	Eh
Dispersion correction	-0.01363996	Eh
Final Single Point Energy	-1010.4614998	Eh
Nuclear Repulsion	1116.59906028	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF112_orca
B	1.051209	-1.373133	-0.138911
F	0.716410	-2.508376	0.639127
F	-0.069537	-0.517909	-0.170396
F	2.099417	-0.692030	0.523827
O	1.364509	-1.703043	-1.499196
H	2.143466	-2.251958	-1.598686
H	2.017437	1.386677	-0.223597
H	1.101592	-0.097004	2.570930
O	1.598088	2.240659	-0.383000
H	0.557119	2.104772	-1.499188
O	-2.858578	-0.597164	-0.111810
H	-2.990584	-0.859101	0.804220
H	1.036494	2.392307	0.405274
H	-1.946099	-0.859214	-0.285359
O	0.307386	0.235858	3.001471
H	-0.354434	-0.470161	2.871857
O	0.119317	-0.218195	-3.333051
H	-0.679392	-0.704018	-3.550299
H	0.637242	-0.804326	-2.729778
O	-1.388212	-1.898553	2.378488
H	-1.505830	-2.568865	3.054155
H	-0.751209	-2.267450	1.746168
O	-2.122347	2.010187	-0.475603
H	-1.638705	2.199359	0.350328
H	-2.534081	1.127156	-0.342062
O	-0.250736	1.988597	-2.119402
H	-0.142113	1.104588	-2.623217
H	-1.093507	1.971248	-1.488309
O	-0.284546	2.387456	1.627769
H	-0.315612	3.119350	2.247149
H	-0.111315	1.566355	2.167606

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	F3	1.410132
B1	F4	1.414872
B1	F2	1.416407
B1	O5	1.434354
O5	H6	0.958113
H7	O9	0.964649
H8	O15	0.962770
O9	H13	0.979674
H10	O26	1.025081
O11	H12	0.961846
O11	H14	0.965094
O15	H16	0.976355
O17	H19	0.987793
O17	H18	0.959769
O20	H22	0.970405
O20	H21	0.958998
O23	H25	0.983413
O23	H24	0.975632
O26	H27	1.023279
O26	H28	1.053016
O29	H30	0.959305
O29	H31	0.997818

Total SCF energy

	Value	Units
Total Energy	-1010.55986401	Eh
Nuclear Repulsion	1116.60572609	Eh
Electronic Energy	-2127.16559010	Eh
One Electron Energy	-3626.19438908	Eh
Two Electron Energy	1499.02879898	Eh
Potential Energy	-2014.96076045	Eh
Kinetic Energy	1004.40089645	Eh
Virial Ratio	2.00613198

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59430	9.29200	-0.30231
y	10.74409	-11.43507	-0.69097
z	0.66212	0.29567	0.95779
μ [Debye]			3.09869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55986401	Eh
Dispersion correction	-0.01363975	Eh
Final Single Point Energy	-1010.46150439	Eh
Nuclear Repulsion	1116.60572609	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF112_orca
B	1.051209	-1.373133	-0.138911
F	0.716410	-2.508376	0.639127
F	-0.069537	-0.517909	-0.170396
F	2.099417	-0.692030	0.523827
O	1.364509	-1.703043	-1.499196
H	2.143466	-2.251958	-1.598686
H	2.017437	1.386677	-0.223597
H	1.101592	-0.097004	2.570930
O	1.598088	2.240659	-0.383000
H	0.557119	2.104772	-1.499188
O	-2.858578	-0.597164	-0.111810
H	-2.990584	-0.859101	0.804220
H	1.036494	2.392307	0.405274
H	-1.946099	-0.859214	-0.285359
O	0.307386	0.235858	3.001471
H	-0.354434	-0.470161	2.871857
O	0.119317	-0.218195	-3.333051
H	-0.679392	-0.704018	-3.550299
H	0.637242	-0.804326	-2.729778
O	-1.388212	-1.898553	2.378488
H	-1.505830	-2.568865	3.054155
H	-0.751209	-2.267450	1.746168
O	-2.122347	2.010187	-0.475603
H	-1.638705	2.199359	0.350328
H	-2.534081	1.127156	-0.342062
O	-0.250736	1.988597	-2.119402
H	-0.142113	1.104588	-2.623217
H	-1.093507	1.971248	-1.488309
O	-0.284546	2.387456	1.627769
H	-0.315612	3.119350	2.247149
H	-0.111315	1.566355	2.167606

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	F3	1.410132
B1	F4	1.414872
B1	F2	1.416407
B1	O5	1.434354
O5	H6	0.958113
H7	O9	0.964649
H8	O15	0.962770
O9	H13	0.979674
H10	O26	1.025081
O11	H12	0.961846
O11	H14	0.965094
O15	H16	0.976355
O17	H19	0.987793
O17	H18	0.959769
O20	H22	0.970405
O20	H21	0.958998
O23	H25	0.983413
O23	H24	0.975632
O26	H27	1.023279
O26	H28	1.053016
O29	H30	0.959305
O29	H31	0.997818

Total SCF energy

	Value	Units
Total Energy	-1010.55985802	Eh
Nuclear Repulsion	1116.60572609	Eh
Electronic Energy	-2127.16558411	Eh
One Electron Energy	-3626.19417284	Eh
Two Electron Energy	1499.02858873	Eh
Potential Energy	-2014.96062869	Eh
Kinetic Energy	1004.40077067	Eh
Virial Ratio	2.00613210

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.59430	9.29195	-0.30236
y	10.74409	-11.43510	-0.69101
z	0.66212	0.29563	0.95775
μ [Debye]			3.09870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55985802	Eh
Dispersion correction	-0.01363975	Eh
Final Single Point Energy	-1010.4614984	Eh
Nuclear Repulsion	1116.60572609	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF112_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497666
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 )

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