/8H2O/8h2O-BF3/water CONF42

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF42_orca
B	0.713576	-1.440600	0.269172
F	0.325483	-0.730828	-0.868104
F	-0.035782	-2.606882	0.364141
F	2.074305	-1.722201	0.214405
O	0.468780	-0.633186	1.511934
H	1.123174	0.147121	1.661826
H	-0.507044	-0.225017	1.609020
H	1.855687	1.898000	-1.114740
H	-0.531289	2.325216	-0.335031
O	-1.770334	0.389643	1.707425
H	-2.383817	-0.228199	1.258522
O	1.997329	1.364135	1.848575
H	1.597945	1.888248	2.553579
H	-1.686841	1.155871	1.079079
H	1.807583	1.865561	1.017299
O	1.344843	2.479844	-0.505115
H	1.675904	3.371215	-0.656766
O	-1.488151	2.285597	-0.159238
H	-1.854312	1.717270	-0.867674
O	-2.556174	0.445478	-1.960576
H	-2.887060	-0.185510	-1.296323
H	-1.736788	0.045428	-2.268620
O	2.821406	0.787934	-2.039517
H	2.177180	0.315582	-2.578599
H	3.091405	0.136424	-1.382066
O	-3.233789	-1.350477	0.123849
H	-2.662807	-2.125452	0.052256
H	-4.104637	-1.695278	0.358377

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	F2	1.395632
B1	O5	1.502098
B1	F4	1.390641
B1	F3	1.389522
O5	H6	1.029358
O5	H7	1.062196
H8	O16	0.985468
H9	O18	0.973683
O10	H14	0.994432
O10	H11	0.979594
O12	H15	0.989167
O12	H13	0.965004
O16	H17	0.962882
O18	H19	0.979260
O20	H22	0.962458
O20	H21	0.974096
O23	H24	0.963718
O23	H25	0.964161
O26	H28	0.965540
O26	H27	0.965263

Solvation input


CPCM Dielectric	-0.07976847Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31017682	Eh
Nuclear Repulsion	946.29432246	Eh
Electronic Energy	-1880.60449928	Eh
One Electron Energy	-3181.03723371	Eh
Two Electron Energy	1300.43273443	Eh
Potential Energy	-1862.81025942	Eh
Kinetic Energy	928.50008260	Eh
Virial Ratio	2.00625751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.96764	7.12963	-0.83801
y	16.11332	-15.26291	0.85040
z	-1.05063	0.62655	-0.42408
μ [Debye]			3.22046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31017682	Eh
Dispersion correction	-0.01164732	Eh
Final Single Point Energy	-934.22868822	Eh
CPCM Dielectric	-0.07976847	Eh
Nuclear Repulsion	946.29432246	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF42_orca
B	0.712273	-1.441648	0.268970
F	0.325961	-0.732111	-0.869291
F	-0.038285	-2.607553	0.364343
F	2.072662	-1.725264	0.215025
O	0.467247	-0.633174	1.510842
H	1.122257	0.146176	1.661305
H	-0.508522	-0.224164	1.607923
H	1.855135	1.899224	-1.113969
H	-0.533260	2.325799	-0.334289
O	-1.771086	0.391726	1.707751
H	-2.384026	-0.227417	1.260054
O	1.998071	1.361796	1.847746
H	1.602890	1.883914	2.555359
H	-1.689247	1.156515	1.077472
H	1.805426	1.865765	1.019431
O	1.344492	2.479243	-0.502670
H	1.674411	3.371106	-0.653392
O	-1.490385	2.284421	-0.161390
H	-1.853325	1.714716	-0.870070
O	-2.553367	0.442181	-1.963760
H	-2.884436	-0.186296	-1.297932
H	-1.733488	0.041504	-2.268816
O	2.820366	0.792663	-2.043828
H	2.176866	0.314309	-2.577374
H	3.099775	0.144985	-1.387506
O	-3.232982	-1.348851	0.127103
H	-2.665971	-2.124930	0.058808
H	-4.103698	-1.689687	0.359240

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	F2	1.395822
B1	O5	1.501970
B1	F4	1.390686
B1	F3	1.389880
O5	H6	1.029108
O5	H7	1.062468
H8	O16	0.985325
H9	O18	0.973496
O10	H14	0.994410
O10	H11	0.979523
O12	H15	0.988536
O12	H13	0.964101
O16	H17	0.962800
O18	H19	0.979039
O20	H22	0.962186
O20	H21	0.973610
O23	H24	0.963113
O23	H25	0.963491
O26	H28	0.963433
O26	H27	0.963569

Solvation input


CPCM Dielectric	-0.07980608Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31008962	Eh
Nuclear Repulsion	946.24714123	Eh
Electronic Energy	-1880.55723085	Eh
One Electron Energy	-3180.94004239	Eh
Two Electron Energy	1300.38281154	Eh
Potential Energy	-1862.82663971	Eh
Kinetic Energy	928.51655010	Eh
Virial Ratio	2.00623957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95160	7.12235	-0.82924
y	16.12814	-15.27027	0.85787
z	-1.03948	0.62871	-0.41078
μ [Debye]			3.20743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31008962	Eh
Dispersion correction	-0.01164444	Eh
Final Single Point Energy	-934.22868234	Eh
CPCM Dielectric	-0.07980608	Eh
Nuclear Repulsion	946.24714123	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF42_orca
B	0.707849	-1.444833	0.268692
F	0.324101	-0.735875	-0.871272
F	-0.045194	-2.609752	0.365453
F	2.067458	-1.731919	0.215960
O	0.463170	-0.634002	1.508706
H	1.120253	0.143119	1.659613
H	-0.512039	-0.222511	1.606938
H	1.852497	1.901999	-1.111814
H	-0.537370	2.323519	-0.337092
O	-1.772534	0.396201	1.708808
H	-2.386518	-0.222380	1.261497
O	2.000141	1.354959	1.849637
H	1.607676	1.878244	2.556785
H	-1.690345	1.159467	1.076554
H	1.811733	1.859894	1.021481
O	1.343336	2.478335	-0.495993
H	1.671054	3.371220	-0.644955
O	-1.494472	2.281648	-0.166045
H	-1.856053	1.711814	-0.874989
O	-2.544880	0.433744	-1.969957
H	-2.877288	-0.192732	-1.303870
H	-1.724615	0.031825	-2.271787
O	2.821883	0.806473	-2.053125
H	2.178936	0.318926	-2.578383
H	3.116299	0.164327	-1.398642
O	-3.233121	-1.344515	0.135880
H	-2.671565	-2.123241	0.072255
H	-4.104693	-1.678990	0.366750

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	F2	1.396210
B1	O5	1.501649
B1	F4	1.390588
B1	F3	1.390494
O5	H6	1.028809
O5	H7	1.063018
H8	O16	0.985212
H9	O18	0.973167
O10	H14	0.994523
O10	H11	0.979646
O12	H15	0.988079
O12	H13	0.963283
O16	H17	0.962721
O18	H19	0.978802
O20	H22	0.962016
O20	H21	0.972954
O23	H24	0.962797
O23	H25	0.963006
O26	H27	0.962189
O26	H28	0.961672

Solvation input


CPCM Dielectric	-0.07990479Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.30998464	Eh
Nuclear Repulsion	946.00077887	Eh
Electronic Energy	-1880.31076350	Eh
One Electron Energy	-3180.45450955	Eh
Two Electron Energy	1300.14374604	Eh
Potential Energy	-1862.83652858	Eh
Kinetic Energy	928.52654395	Eh
Virial Ratio	2.00622862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.90400	7.08994	-0.81406
y	16.16626	-15.29203	0.87423
z	-1.03227	0.62919	-0.40309
μ [Debye]			3.20454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30998464	Eh
Dispersion correction	-0.01163524	Eh
Final Single Point Energy	-934.22872956	Eh
CPCM Dielectric	-0.07990479	Eh
Nuclear Repulsion	946.00077887	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF42_orca
B	0.703682	-1.447117	0.268154
F	0.322524	-0.738442	-0.873177
F	-0.051811	-2.610816	0.365236
F	2.062529	-1.736994	0.216676
O	0.459235	-0.634890	1.506967
H	1.118611	0.139846	1.659557
H	-0.515171	-0.220565	1.605662
H	1.852540	1.906177	-1.110342
H	-0.540577	2.323637	-0.339007
O	-1.773333	0.401035	1.709046
H	-2.388239	-0.219132	1.264535
O	2.003990	1.347999	1.848769
H	1.617965	1.867955	2.562109
H	-1.693174	1.162172	1.073616
H	1.808282	1.856982	1.024842
O	1.342110	2.478356	-0.491916
H	1.668335	3.372424	-0.637080
O	-1.498358	2.279178	-0.172718
H	-1.854122	1.705176	-0.881232
O	-2.538155	0.424283	-1.977240
H	-2.871615	-0.197807	-1.307831
H	-1.716098	0.021577	-2.273408
O	2.823702	0.819413	-2.061062
H	2.181364	0.323945	-2.579886
H	3.130973	0.181812	-1.407808
O	-3.234522	-1.340122	0.144201
H	-2.676660	-2.122054	0.085149
H	-4.108361	-1.669054	0.375248

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	F2	1.396473
B1	O5	1.501374
B1	F4	1.390375
B1	F3	1.390823
O5	H6	1.028726
O5	H7	1.063425
H8	O16	0.985078
H9	O18	0.973125
O10	H14	0.994749
O10	H11	0.979952
O12	H15	0.988039
O12	H13	0.963444
O16	H17	0.962732
O18	H19	0.978794
O20	H22	0.962115
O20	H21	0.972779
O23	H24	0.962946
O23	H25	0.963167
O26	H27	0.962349
O26	H28	0.961859

Solvation input


CPCM Dielectric	-0.08010121Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.30993266	Eh
Nuclear Repulsion	945.74121018	Eh
Electronic Energy	-1880.05114284	Eh
One Electron Energy	-3179.95025317	Eh
Two Electron Energy	1299.89911033	Eh
Potential Energy	-1862.83418181	Eh
Kinetic Energy	928.52424915	Eh
Virial Ratio	2.00623105

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.85937	7.05959	-0.79978
y	16.19197	-15.30729	0.88468
z	-1.00640	0.63408	-0.37233
μ [Debye]			3.17566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30993266	Eh
Dispersion correction	-0.01162618	Eh
Final Single Point Energy	-934.22877466	Eh
CPCM Dielectric	-0.08010121	Eh
Nuclear Repulsion	945.74121018	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF42_orca
B	0.661658	-1.469689	0.261363
F	0.307767	-0.763234	-0.893671
F	-0.119433	-2.620372	0.360806
F	2.012749	-1.788066	0.222995
O	0.419133	-0.644155	1.488463
H	1.102376	0.105744	1.658135
H	-0.546887	-0.200466	1.591350
H	1.849343	1.951088	-1.096351
H	-0.572668	2.324324	-0.359716
O	-1.781303	0.449613	1.710387
H	-2.406350	-0.185698	1.294041
O	2.043223	1.275790	1.842258
H	1.721047	1.766357	2.614167
H	-1.719896	1.189129	1.043199
H	1.784078	1.824864	1.057990
O	1.329073	2.479232	-0.447011
H	1.638294	3.386063	-0.553286
O	-1.537290	2.253868	-0.241345
H	-1.834827	1.639192	-0.946398
O	-2.468432	0.326849	-2.051067
H	-2.815566	-0.249574	-1.348221
H	-1.627885	-0.085204	-2.286892
O	2.835358	0.951908	-2.142258
H	2.200157	0.364967	-2.586779
H	3.289835	0.366623	-1.502305
O	-3.248718	-1.296473	0.226766
H	-2.732028	-2.114183	0.219872
H	-4.147719	-1.563386	0.460340

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	F2	1.399436
B1	O5	1.498699
B1	F4	1.388626
B1	F3	1.394297
O5	H6	1.028571
O5	H7	1.068008
H8	O16	0.985525
H9	O18	0.974408
O10	H14	0.997895
O10	H11	0.983691
O12	H15	0.991824
O12	H13	0.969689
O16	H17	0.963978
O18	H19	0.981557
O20	H22	0.965360
O20	H21	0.973015
O23	H24	0.972409
O23	H25	0.979106
O26	H27	0.967298
O26	H28	0.966438

Solvation input


CPCM Dielectric	-0.08202027Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.30874692	Eh
Nuclear Repulsion	942.78235386	Eh
Electronic Energy	-1877.09110077	Eh
One Electron Energy	-3174.25153658	Eh
Two Electron Energy	1297.16043581	Eh
Potential Energy	-1862.71409500	Eh
Kinetic Energy	928.40534809	Eh
Virial Ratio	2.00635864

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.40074	6.75547	-0.64527
y	16.44851	-15.45210	0.99641
z	-0.72949	0.66965	-0.05985
μ [Debye]			3.02121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30874692	Eh
Dispersion correction	-0.01152744	Eh
Final Single Point Energy	-934.22813372	Eh
CPCM Dielectric	-0.08202027	Eh
Nuclear Repulsion	942.78235386	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF42_orca
B	0.696819	-1.450056	0.266332
F	0.320864	-0.741002	-0.876879
F	-0.063345	-2.611047	0.362503
F	2.054312	-1.744604	0.217373
O	0.452659	-0.636549	1.503788
H	1.116601	0.133519	1.659312
H	-0.520012	-0.216634	1.602542
H	1.852537	1.915581	-1.108295
H	-0.544771	2.323372	-0.344716
O	-1.774021	0.409067	1.708121
H	-2.391331	-0.213460	1.268965
O	2.011164	1.335228	1.848531
H	1.634012	1.852269	2.568953
H	-1.696264	1.166384	1.067493
H	1.809776	1.849871	1.029423
O	1.339989	2.478847	-0.483647
H	1.662121	3.375673	-0.621005
O	-1.503543	2.274652	-0.185760
H	-1.850017	1.694208	-0.893550
O	-2.526177	0.406273	-1.988611
H	-2.863659	-0.207609	-1.313809
H	-1.701217	0.001309	-2.273786
O	2.826896	0.841012	-2.070850
H	2.185902	0.336851	-2.582098
H	3.149040	0.208889	-1.420829
O	-3.238495	-1.333600	0.157604
H	-2.687306	-2.121950	0.108953
H	-4.116988	-1.651503	0.390947

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	F2	1.396793
B1	O5	1.500901
B1	F4	1.389943
B1	F3	1.391042
O5	H6	1.028597
O5	H7	1.064035
H8	O16	0.984967
H9	O18	0.973080
O10	H14	0.994977
O10	H11	0.980546
O12	H15	0.988105
O12	H13	0.963630
O16	H17	0.962774
O18	H19	0.978737
O20	H22	0.962226
O20	H21	0.972678
O23	H24	0.962510
O23	H25	0.962228
O26	H27	0.963157
O26	H28	0.962944

Solvation input


CPCM Dielectric	-0.08032281Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.30986836	Eh
Nuclear Repulsion	945.45324420	Eh
Electronic Energy	-1879.76311256	Eh
One Electron Energy	-3179.39603485	Eh
Two Electron Energy	1299.63292229	Eh
Potential Energy	-1862.82814720	Eh
Kinetic Energy	928.51827884	Eh
Virial Ratio	2.00623745

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.78978	7.00770	-0.78209
y	16.22873	-15.32221	0.90652
z	-0.95663	0.63398	-0.32265
μ [Debye]			3.15177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30986836	Eh
Dispersion correction	-0.01161418	Eh
Final Single Point Energy	-934.22881507	Eh
CPCM Dielectric	-0.08032281	Eh
Nuclear Repulsion	945.4532442	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF42_orca
B	0.694150	-1.450451	0.264469
F	0.319795	-0.740519	-0.878886
F	-0.067400	-2.610683	0.359514
F	2.051293	-1.745875	0.215965
O	0.449897	-0.637307	1.501933
H	1.115998	0.130513	1.658983
H	-0.522060	-0.214764	1.600708
H	1.852400	1.920711	-1.106211
H	-0.546360	2.323389	-0.348744
O	-1.774057	0.413013	1.706515
H	-2.393090	-0.210147	1.270208
O	2.015511	1.328643	1.847817
H	1.644837	1.843412	2.573590
H	-1.697125	1.168547	1.063571
H	1.808647	1.846975	1.032290
O	1.338493	2.480183	-0.479284
H	1.659662	3.378087	-0.611990
O	-1.505684	2.272813	-0.193426
H	-1.847788	1.688693	-0.900364
O	-2.520419	0.396128	-1.994254
H	-2.860452	-0.212899	-1.316328
H	-1.693490	-0.010053	-2.272312
O	2.826133	0.850536	-2.073654
H	2.185935	0.341243	-2.581169
H	3.158205	0.220518	-1.425773
O	-3.241700	-1.330687	0.163661
H	-2.693983	-2.122063	0.120803
H	-4.121854	-1.642953	0.399331

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	F2	1.396927
B1	O5	1.500726
B1	F4	1.389772
B1	F3	1.391090
O5	H6	1.028544
O5	H7	1.064424
H8	O16	0.984960
H9	O18	0.973131
O10	H14	0.995051
O10	H11	0.980762
O12	H15	0.988203
O12	H13	0.963915
O16	H17	0.962804
O18	H19	0.978771
O20	H22	0.962347
O20	H21	0.972687
O23	H24	0.962707
O23	H25	0.962779
O26	H27	0.963383
O26	H28	0.963183

Solvation input


CPCM Dielectric	-0.08039992Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.30986758	Eh
Nuclear Repulsion	945.40592102	Eh
Electronic Energy	-1879.71578860	Eh
One Electron Energy	-3179.31909167	Eh
Two Electron Energy	1299.60330307	Eh
Potential Energy	-1862.82668399	Eh
Kinetic Energy	928.51681641	Eh
Virial Ratio	2.00623904

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.76016	6.99011	-0.77005
y	16.23364	-15.32117	0.91246
z	-0.91706	0.62913	-0.28794
μ [Debye]			3.12184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30986758	Eh
Dispersion correction	-0.01161084	Eh
Final Single Point Energy	-934.2288275	Eh
CPCM Dielectric	-0.08039992	Eh
Nuclear Repulsion	945.40592102	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF42_orca
B	0.694150	-1.450451	0.264469
F	0.319795	-0.740519	-0.878886
F	-0.067400	-2.610683	0.359514
F	2.051293	-1.745875	0.215965
O	0.449897	-0.637307	1.501933
H	1.115998	0.130513	1.658983
H	-0.522060	-0.214764	1.600708
H	1.852400	1.920711	-1.106211
H	-0.546360	2.323389	-0.348744
O	-1.774057	0.413013	1.706515
H	-2.393090	-0.210147	1.270208
O	2.015511	1.328643	1.847817
H	1.644837	1.843412	2.573590
H	-1.697125	1.168547	1.063571
H	1.808647	1.846975	1.032290
O	1.338493	2.480183	-0.479284
H	1.659662	3.378087	-0.611990
O	-1.505684	2.272813	-0.193426
H	-1.847788	1.688693	-0.900364
O	-2.520419	0.396128	-1.994254
H	-2.860452	-0.212899	-1.316328
H	-1.693490	-0.010053	-2.272312
O	2.826133	0.850536	-2.073654
H	2.185935	0.341243	-2.581169
H	3.158205	0.220518	-1.425773
O	-3.241700	-1.330687	0.163661
H	-2.693983	-2.122063	0.120803
H	-4.121854	-1.642953	0.399331

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	F2	1.396927
B1	O5	1.500726
B1	F4	1.389772
B1	F3	1.391090
O5	H6	1.028544
O5	H7	1.064424
H8	O16	0.984960
H9	O18	0.973131
O10	H14	0.995051
O10	H11	0.980762
O12	H15	0.988203
O12	H13	0.963915
O16	H17	0.962804
O18	H19	0.978771
O20	H22	0.962347
O20	H21	0.972687
O23	H24	0.962707
O23	H25	0.962779
O26	H27	0.963383
O26	H28	0.963183

Solvation input


CPCM Dielectric	-0.08039983Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.30987622	Eh
Nuclear Repulsion	945.40592102	Eh
Electronic Energy	-1879.71579724	Eh
One Electron Energy	-3179.31989292	Eh
Two Electron Energy	1299.60409568	Eh
Potential Energy	-1862.82731851	Eh
Kinetic Energy	928.51744229	Eh
Virial Ratio	2.00623837

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.76016	6.99009	-0.77006
y	16.23364	-15.32102	0.91261
z	-0.91706	0.62922	-0.28784
μ [Debye]			3.12208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30987622	Eh
Dispersion correction	-0.01161084	Eh
Final Single Point Energy	-934.22883614	Eh
CPCM Dielectric	-0.08039983	Eh
Nuclear Repulsion	945.40592102	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF42_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495921
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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