/8H2O/8h2O-BF3/water CONF63

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF63_orca
B	0.922192	-1.740046	-0.081549
F	2.279188	-1.536956	-0.302197
F	0.193591	-1.151518	-1.123510
F	0.625296	-3.094263	-0.005700
O	0.583434	-1.116794	1.233013
H	0.880012	-0.103006	1.367380
H	-0.388693	-1.207514	1.556148
H	-0.076528	1.221663	-1.939541
H	-2.045008	-0.540527	-1.751181
O	-1.804235	-1.260378	2.070460
H	-2.261739	-0.496139	1.642046
O	1.262768	1.232754	1.560987
H	0.475595	1.785347	1.307413
H	-1.766110	-1.037463	3.007668
H	1.917458	1.418912	0.855524
O	0.258953	2.122350	-1.878101
H	1.171403	2.012904	-1.558222
O	-2.818185	0.035650	-1.776697
H	-2.515975	0.814494	-2.256994
O	-0.792364	2.683069	0.662278
H	-0.507463	2.580324	-0.267809
H	-1.568178	2.095328	0.743768
O	2.822771	1.725413	-0.667415
H	3.513262	2.396409	-0.620151
H	3.274345	0.915962	-0.930878
O	-2.873617	0.842488	0.796620
H	-2.929464	0.562426	-0.148430
H	-3.761027	1.123316	1.044038

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	1.401038
B1	F4	1.388454
B1	F2	1.389737
B1	O5	1.493745
O5	H6	1.064791
O5	H7	1.028434
H8	O16	0.963099
H9	O18	0.964590
O10	H14	0.964108
O10	H11	0.988387
O12	H15	0.980282
O12	H13	0.994636
O16	H17	0.973070
O18	H19	0.963646
O20	H22	0.976713
O20	H21	0.978155
O23	H24	0.963975
O23	H25	0.963609
O26	H28	0.963108
O26	H27	0.987255

Solvation input


CPCM Dielectric	-0.09116771Eh
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	-934.31168638	Eh
Nuclear Repulsion	937.11928489	Eh
Electronic Energy	-1871.43097127	Eh
One Electron Energy	-3162.34625867	Eh
Two Electron Energy	1290.91528740	Eh
Potential Energy	-1862.82518114	Eh
Kinetic Energy	928.51349476	Eh
Virial Ratio	2.00624460

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.25883	9.31587	-0.94296
y	20.28046	-17.57228	2.70818
z	3.01280	-3.12746	-0.11466
μ [Debye]			7.29481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31168638	Eh
Dispersion correction	-0.01154419	Eh
Final Single Point Energy	-934.23044841	Eh
CPCM Dielectric	-0.09116771	Eh
Nuclear Repulsion	937.11928489	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF63_orca
B	0.919726	-1.737788	-0.082653
F	2.276684	-1.537394	-0.303903
F	0.189702	-1.144213	-1.121774
F	0.620633	-3.091368	-0.010394
O	0.582673	-1.116003	1.234174
H	0.880171	-0.102306	1.369145
H	-0.389727	-1.206627	1.557241
H	-0.076518	1.224458	-1.941111
H	-2.035112	-0.540453	-1.745584
O	-1.805361	-1.261251	2.068937
H	-2.262734	-0.495696	1.643506
O	1.262337	1.233415	1.562581
H	0.475399	1.786111	1.308232
H	-1.770609	-1.043107	3.007163
H	1.917375	1.419103	0.857349
O	0.258748	2.124552	-1.877315
H	1.171541	2.013843	-1.560216
O	-2.811358	0.029897	-1.773681
H	-2.512942	0.807040	-2.258349
O	-0.791629	2.684109	0.663131
H	-0.506629	2.581455	-0.266764
H	-1.567419	2.096496	0.744766
O	2.821724	1.723729	-0.668293
H	3.511896	2.394538	-0.626500
H	3.271437	0.913878	-0.932313
O	-2.872432	0.843257	0.797320
H	-2.924959	0.561372	-0.147201
H	-3.760929	1.123157	1.041477

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	1.401798
B1	F4	1.388113
B1	F2	1.389404
B1	O5	1.494742
O5	H6	1.065037
O5	H7	1.028663
H8	O16	0.962623
H9	O18	0.963663
O10	H14	0.963879
O10	H11	0.988057
O12	H15	0.980259
O12	H13	0.994705
O16	H17	0.972625
O18	H19	0.963279
O20	H22	0.976629
O20	H21	0.977992
O23	H24	0.963363
O23	H25	0.963227
O26	H28	0.963008
O26	H27	0.987086

Solvation input


CPCM Dielectric	-0.09097012Eh
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	-934.31181143	Eh
Nuclear Repulsion	937.46398977	Eh
Electronic Energy	-1871.77580120	Eh
One Electron Energy	-3163.03536416	Eh
Two Electron Energy	1291.25956296	Eh
Potential Energy	-1862.83315384	Eh
Kinetic Energy	928.52134241	Eh
Virial Ratio	2.00623623

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.23085	9.29336	-0.93748
y	20.25258	-17.55463	2.69795
z	3.01860	-3.13862	-0.12002
μ [Debye]			7.26625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31181143	Eh
Dispersion correction	-0.01155187	Eh
Final Single Point Energy	-934.23051648	Eh
CPCM Dielectric	-0.09097012	Eh
Nuclear Repulsion	937.46398977	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF63_orca
B	0.909966	-1.728622	-0.086087
F	2.266340	-1.534908	-0.309122
F	0.177709	-1.120980	-1.118606
F	0.604663	-3.080172	-0.024661
O	0.577642	-1.112310	1.237425
H	0.874647	-0.097886	1.372465
H	-0.395632	-1.204407	1.559589
H	-0.079249	1.235962	-1.944067
H	-2.002773	-0.549292	-1.726179
O	-1.810221	-1.267869	2.066307
H	-2.268797	-0.502767	1.642362
O	1.262149	1.235160	1.567845
H	0.476810	1.790519	1.313160
H	-1.784176	-1.055260	3.005779
H	1.917279	1.418751	0.862528
O	0.257650	2.134717	-1.879744
H	1.169479	2.021195	-1.562681
O	-2.785879	0.009586	-1.763813
H	-2.492319	0.782658	-2.257084
O	-0.787311	2.687559	0.665859
H	-0.503132	2.586188	-0.264278
H	-1.563445	2.100715	0.748050
O	2.816776	1.716783	-0.675052
H	3.507533	2.386444	-0.644012
H	3.261380	0.904981	-0.939675
O	-2.866571	0.844969	0.800011
H	-2.911331	0.558433	-0.143240
H	-3.757465	1.124044	1.035939

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	1.404110
B1	F4	1.386964
B1	F2	1.388172
B1	O5	1.497319
O5	H6	1.065600
O5	H7	1.029337
H8	O16	0.961977
H9	O18	0.962817
O10	H14	0.963581
O10	H11	0.987625
O12	H15	0.979986
O12	H13	0.995010
O16	H17	0.972033
O18	H19	0.962878
O20	H22	0.976486
O20	H21	0.977849
O23	H24	0.962577
O23	H25	0.962663
O26	H28	0.962931
O26	H27	0.986828

Solvation input


CPCM Dielectric	-0.09049027Eh
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	-934.31215015	Eh
Nuclear Repulsion	938.64326472	Eh
Electronic Energy	-1872.95541488	Eh
One Electron Energy	-3165.36897708	Eh
Two Electron Energy	1292.41356220	Eh
Potential Energy	-1862.83465154	Eh
Kinetic Energy	928.52250138	Eh
Virial Ratio	2.00623533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.13398	9.21042	-0.92356
y	20.14981	-17.48329	2.66652
z	3.05190	-3.16745	-0.11555
μ [Debye]			7.17878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31215015	Eh
Dispersion correction	-0.01158126	Eh
Final Single Point Energy	-934.23059776	Eh
CPCM Dielectric	-0.09049027	Eh
Nuclear Repulsion	938.64326472	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF63_orca
B	0.896936	-1.715837	-0.090193
F	2.253169	-1.532160	-0.315254
F	0.166099	-1.088252	-1.114613
F	0.579040	-3.064103	-0.043886
O	0.571915	-1.109238	1.241531
H	0.872232	-0.095736	1.380456
H	-0.401978	-1.202504	1.564007
H	-0.086857	1.255617	-1.952397
H	-1.956464	-0.561581	-1.694453
O	-1.817638	-1.275061	2.060221
H	-2.271540	-0.501620	1.646582
O	1.260127	1.237033	1.573960
H	0.476173	1.793784	1.316728
H	-1.801141	-1.080166	3.004171
H	1.916103	1.417650	0.869276
O	0.256847	2.151316	-1.879949
H	1.168903	2.027041	-1.566830
O	-2.751843	-0.020183	-1.751627
H	-2.467802	0.748898	-2.257304
O	-0.782334	2.693502	0.670436
H	-0.498888	2.595350	-0.260209
H	-1.558498	2.106647	0.751681
O	2.810088	1.708005	-0.681756
H	3.503882	2.375474	-0.668537
H	3.245810	0.892733	-0.950659
O	-2.860628	0.849060	0.801431
H	-2.894498	0.552811	-0.139335
H	-3.755453	1.125704	1.025583

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	1.406208
B1	F4	1.386010
B1	F2	1.386996
B1	O5	1.499030
O5	H6	1.066150
O5	H7	1.030125
H8	O16	0.962111
H9	O18	0.963851
O10	H14	0.964001
O10	H11	0.987591
O12	H15	0.979544
O12	H13	0.995351
O16	H17	0.972283
O18	H19	0.963262
O20	H22	0.976437
O20	H21	0.977791
O23	H24	0.962829
O23	H25	0.962721
O26	H28	0.963062
O26	H27	0.986890

Solvation input


CPCM Dielectric	-0.08994883Eh
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	-934.31267413	Eh
Nuclear Repulsion	940.21881122	Eh
Electronic Energy	-1874.53148535	Eh
One Electron Energy	-3168.50961737	Eh
Two Electron Energy	1293.97813202	Eh
Potential Energy	-1862.82902680	Eh
Kinetic Energy	928.51635267	Eh
Virial Ratio	2.00624256

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.00016	9.10363	-0.89653
y	19.99914	-17.38515	2.61399
z	3.09509	-3.20437	-0.10928
μ [Debye]			7.02964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31267413	Eh
Dispersion correction	-0.01161895	Eh
Final Single Point Energy	-934.23067782	Eh
CPCM Dielectric	-0.08994883	Eh
Nuclear Repulsion	940.21881122	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF63_orca
B	0.866362	-1.686434	-0.098876
F	2.222043	-1.521168	-0.331417
F	0.137314	-1.020805	-1.105690
F	0.522925	-3.027979	-0.082732
O	0.558177	-1.102226	1.248326
H	0.859082	-0.089134	1.392526
H	-0.415650	-1.201240	1.573341
H	-0.107001	1.306746	-1.973222
H	-1.847681	-0.589484	-1.617615
O	-1.833532	-1.291589	2.048919
H	-2.281242	-0.506316	1.649962
O	1.257747	1.239488	1.586610
H	0.478493	1.802762	1.325848
H	-1.837270	-1.127544	2.999972
H	1.915260	1.412339	0.882735
O	0.256538	2.193675	-1.880027
H	1.167031	2.040865	-1.570428
O	-2.671842	-0.090904	-1.722066
H	-2.413845	0.669724	-2.256845
O	-0.770849	2.705353	0.681426
H	-0.489033	2.617252	-0.250941
H	-1.548082	2.119231	0.757600
O	2.795267	1.688195	-0.696555
H	3.497707	2.348298	-0.721119
H	3.209975	0.864878	-0.976232
O	-2.847642	0.857081	0.804428
H	-2.858069	0.543336	-0.131820
H	-3.750319	1.129754	1.003067

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	1.410052
B1	F4	1.384902
B1	F2	1.385373
B1	O5	1.500410
O5	H6	1.066627
O5	H7	1.031396
H8	O16	0.963062
H9	O18	0.968883
O10	H14	0.965104
O10	H11	0.988061
O12	H15	0.978591
O12	H13	0.996249
O16	H17	0.973756
O18	H19	0.964938
O20	H22	0.976439
O20	H21	0.978003
O23	H24	0.964241
O23	H25	0.963355
O26	H28	0.963656
O26	H27	0.987474

Solvation input


CPCM Dielectric	-0.08900306Eh
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	-934.31394452	Eh
Nuclear Repulsion	943.86421255	Eh
Electronic Energy	-1878.17815707	Eh
One Electron Energy	-3175.76382598	Eh
Two Electron Energy	1297.58566891	Eh
Potential Energy	-1862.80249925	Eh
Kinetic Energy	928.48855473	Eh
Virial Ratio	2.00627406

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.70129	8.85886	-0.84244
y	19.66881	-17.16229	2.50652
z	3.18167	-3.28161	-0.09994
μ [Debye]			6.72607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31394452	Eh
Dispersion correction	-0.01170811	Eh
Final Single Point Energy	-934.23071649	Eh
CPCM Dielectric	-0.08900306	Eh
Nuclear Repulsion	943.86421255	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF63_orca
B	0.880196	-1.699290	-0.093408
F	2.236232	-1.524678	-0.323839
F	0.151433	-1.053507	-1.108717
F	0.547682	-3.043593	-0.062825
O	0.564474	-1.105778	1.244837
H	0.864696	-0.092792	1.386985
H	-0.409068	-1.202529	1.568852
H	-0.098671	1.288215	-1.965226
H	-1.897640	-0.577492	-1.653579
O	-1.826217	-1.284151	2.054771
H	-2.276405	-0.504444	1.648273
O	1.258697	1.238085	1.579804
H	0.477250	1.798258	1.320679
H	-1.819004	-1.105181	3.001745
H	1.915309	1.413779	0.875199
O	0.257820	2.178170	-1.879298
H	1.168051	2.036068	-1.565796
O	-2.706766	-0.058937	-1.734173
H	-2.438712	0.705013	-2.256564
O	-0.776485	2.700115	0.676606
H	-0.493623	2.608848	-0.255179
H	-1.553033	2.113078	0.753683
O	2.801573	1.696461	-0.690393
H	3.501672	2.357745	-0.696203
H	3.224247	0.876230	-0.966221
O	-2.853779	0.852835	0.802165
H	-2.875628	0.545945	-0.135489
H	-3.752477	1.127687	1.012447

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	1.406764
B1	F4	1.385154
B1	F2	1.386514
B1	O5	1.497610
O5	H6	1.066058
O5	H7	1.030597
H8	O16	0.962543
H9	O18	0.964406
O10	H14	0.963765
O10	H11	0.987853
O12	H15	0.979018
O12	H13	0.995791
O16	H17	0.973138
O18	H19	0.963517
O20	H22	0.976514
O20	H21	0.978041
O23	H24	0.963052
O23	H25	0.963075
O26	H28	0.963027
O26	H27	0.986840

Solvation input


CPCM Dielectric	-0.08947234Eh
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	-934.31344910	Eh
Nuclear Repulsion	942.36839527	Eh
Electronic Energy	-1876.68184437	Eh
One Electron Energy	-3172.77929727	Eh
Two Electron Energy	1296.09745291	Eh
Potential Energy	-1862.82877751	Eh
Kinetic Energy	928.51532841	Eh
Virial Ratio	2.00624451

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.84056	8.96738	-0.87317
y	19.81422	-17.26179	2.55244
z	3.12895	-3.23790	-0.10895
μ [Debye]			6.86249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.3134491	Eh
Dispersion correction	-0.0116684	Eh
Final Single Point Energy	-934.23077233	Eh
CPCM Dielectric	-0.08947234	Eh
Nuclear Repulsion	942.36839527	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF63_orca
B	0.873121	-1.692139	-0.093686
F	2.229361	-1.521445	-0.326994
F	0.145785	-1.039423	-1.105268
F	0.534125	-3.034669	-0.070093
O	0.561819	-1.104640	1.246329
H	0.862367	-0.092215	1.390390
H	-0.411590	-1.202482	1.570701
H	-0.104703	1.307181	-1.972620
H	-1.867837	-0.580121	-1.633405
O	-1.829576	-1.287576	2.052661
H	-2.277900	-0.504870	1.649790
O	1.257854	1.238667	1.581759
H	0.477146	1.799739	1.321813
H	-1.826580	-1.116786	3.001034
H	1.914533	1.412021	0.876866
O	0.259302	2.193411	-1.878083
H	1.167659	2.040936	-1.562888
O	-2.685963	-0.077181	-1.726108
H	-2.430098	0.684712	-2.257783
O	-0.774683	2.702971	0.679409
H	-0.491675	2.615737	-0.252909
H	-1.551068	2.115282	0.753834
O	2.797517	1.689984	-0.694305
H	3.501685	2.346840	-0.709327
H	3.212264	0.866889	-0.974189
O	-2.851418	0.854006	0.801488
H	-2.867777	0.541242	-0.134373
H	-3.751811	1.128068	1.005137

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	1.406540
B1	F4	1.384869
B1	F2	1.386707
B1	O5	1.495896
O5	H6	1.065874
O5	H7	1.030687
H8	O16	0.962726
H9	O18	0.964817
O10	H14	0.963634
O10	H11	0.987891
O12	H15	0.978853
O12	H13	0.995931
O16	H17	0.973503
O18	H19	0.963653
O20	H22	0.976571
O20	H21	0.978223
O23	H24	0.963088
O23	H25	0.963242
O26	H28	0.962959
O26	H27	0.986876

Solvation input


CPCM Dielectric	-0.08936265Eh
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	-934.31382029	Eh
Nuclear Repulsion	943.34191159	Eh
Electronic Energy	-1877.65573188	Eh
One Electron Energy	-3174.71286247	Eh
Two Electron Energy	1297.05713059	Eh
Potential Energy	-1862.83245081	Eh
Kinetic Energy	928.51863052	Eh
Virial Ratio	2.00624133

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.77754	8.91030	-0.86725
y	19.73598	-17.20961	2.52637
z	3.13408	-3.24711	-0.11303
μ [Debye]			6.79542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31382029	Eh
Dispersion correction	-0.01169043	Eh
Final Single Point Energy	-934.23080001	Eh
CPCM Dielectric	-0.08936265	Eh
Nuclear Repulsion	943.34191159	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF63_orca
B	0.873004	-1.691487	-0.092228
F	2.229990	-1.520123	-0.325491
F	0.147052	-1.040437	-1.104652
F	0.534571	-3.034341	-0.068153
O	0.562320	-1.104950	1.246171
H	0.861852	-0.092580	1.390394
H	-0.410673	-1.203313	1.571031
H	-0.106704	1.317490	-1.976162
H	-1.857912	-0.574825	-1.627115
O	-1.829070	-1.287302	2.053516
H	-2.278456	-0.506030	1.649470
O	1.257812	1.238654	1.580837
H	0.476860	1.799574	1.321358
H	-1.826072	-1.116016	3.001667
H	1.913795	1.411061	0.875002
O	0.260174	2.201766	-1.876132
H	1.167723	2.044957	-1.560493
O	-2.682023	-0.081634	-1.725386
H	-2.434070	0.681873	-2.257920
O	-0.776129	2.703041	0.680461
H	-0.492239	2.618508	-0.251946
H	-1.551914	2.114227	0.752679
O	2.795586	1.685624	-0.696077
H	3.502747	2.339197	-0.711112
H	3.206501	0.860914	-0.976534
O	-2.852339	0.852541	0.799770
H	-2.867814	0.540590	-0.136404
H	-3.752699	1.127129	1.002678

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	1.405658
B1	F4	1.385054
B1	F2	1.387512
B1	O5	1.493942
O5	H6	1.065557
O5	H7	1.030497
H8	O16	0.962574
H9	O18	0.965429
O10	H14	0.963503
O10	H11	0.987718
O12	H15	0.978898
O12	H13	0.995915
O16	H17	0.973582
O18	H19	0.963336
O20	H22	0.976606
O20	H21	0.978326
O23	H24	0.963047
O23	H25	0.963148
O26	H28	0.962922
O26	H27	0.986902

Solvation input


CPCM Dielectric	-0.08950782Eh
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	-934.31391791	Eh
Nuclear Repulsion	943.47641380	Eh
Electronic Energy	-1877.79033171	Eh
One Electron Energy	-3174.97257987	Eh
Two Electron Energy	1297.18224816	Eh
Potential Energy	-1862.83819888	Eh
Kinetic Energy	928.52428096	Eh
Virial Ratio	2.00623531

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.78652	8.91359	-0.87293
y	19.73600	-17.20628	2.52971
z	3.11929	-3.23729	-0.11800
μ [Debye]			6.80869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31391791	Eh
Dispersion correction	-0.01169333	Eh
Final Single Point Energy	-934.23081497	Eh
CPCM Dielectric	-0.08950782	Eh
Nuclear Repulsion	943.4764138	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF63_orca
B	0.873004	-1.691487	-0.092228
F	2.229990	-1.520123	-0.325491
F	0.147052	-1.040437	-1.104652
F	0.534571	-3.034341	-0.068153
O	0.562320	-1.104950	1.246171
H	0.861852	-0.092580	1.390394
H	-0.410673	-1.203313	1.571031
H	-0.106704	1.317490	-1.976162
H	-1.857912	-0.574825	-1.627115
O	-1.829070	-1.287302	2.053516
H	-2.278456	-0.506030	1.649470
O	1.257812	1.238654	1.580837
H	0.476860	1.799574	1.321358
H	-1.826072	-1.116016	3.001667
H	1.913795	1.411061	0.875002
O	0.260174	2.201766	-1.876132
H	1.167723	2.044957	-1.560493
O	-2.682023	-0.081634	-1.725386
H	-2.434070	0.681873	-2.257920
O	-0.776129	2.703041	0.680461
H	-0.492239	2.618508	-0.251946
H	-1.551914	2.114227	0.752679
O	2.795586	1.685624	-0.696077
H	3.502747	2.339197	-0.711112
H	3.206501	0.860914	-0.976534
O	-2.852339	0.852541	0.799770
H	-2.867814	0.540590	-0.136404
H	-3.752699	1.127129	1.002678

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	1.405658
B1	F4	1.385054
B1	F2	1.387512
B1	O5	1.493942
O5	H6	1.065557
O5	H7	1.030497
H8	O16	0.962574
H9	O18	0.965429
O10	H14	0.963503
O10	H11	0.987718
O12	H15	0.978898
O12	H13	0.995915
O16	H17	0.973582
O18	H19	0.963336
O20	H22	0.976606
O20	H21	0.978326
O23	H24	0.963047
O23	H25	0.963148
O26	H28	0.962922
O26	H27	0.986902

Solvation input


CPCM Dielectric	-0.08950896Eh
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	-934.31390786	Eh
Nuclear Repulsion	943.47641380	Eh
Electronic Energy	-1877.79032166	Eh
One Electron Energy	-3174.97158424	Eh
Two Electron Energy	1297.18126259	Eh
Potential Energy	-1862.83742335	Eh
Kinetic Energy	928.52351549	Eh
Virial Ratio	2.00623613

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.78652	8.91355	-0.87297
y	19.73600	-17.20628	2.52972
z	3.11929	-3.23738	-0.11809
μ [Debye]			6.80874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31390786	Eh
Dispersion correction	-0.01169333	Eh
Final Single Point Energy	-934.23080492	Eh
CPCM Dielectric	-0.08950896	Eh
Nuclear Repulsion	943.4764138	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF63_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495945
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 )
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