/8H2O/8h2O-BF3/water CONF19

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF19_orca
B	1.396820	-1.491613	0.479559
F	1.947279	-2.701985	0.868779
F	2.359139	-0.486379	0.528930
F	0.874058	-1.600290	-0.806095
O	0.307013	-1.146825	1.449050
H	0.146158	-0.141916	1.696851
H	-0.618883	-1.563308	1.240084
H	2.146613	1.217085	-0.736525
H	-1.364134	1.125453	-2.077626
O	-1.960171	-2.079762	0.922461
H	-2.498207	-1.267084	0.726652
O	-0.225220	1.166151	2.137695
H	-0.257547	1.836668	1.403267
H	-1.874030	-2.542428	0.081204
H	0.392081	1.508060	2.787313
O	1.832448	1.932106	-1.303036
H	2.624137	2.366483	-1.636374
O	-2.084127	1.512453	-1.517902
H	-2.640955	2.026585	-2.110725
O	-0.377997	2.898275	0.175943
H	0.452972	2.735494	-0.302579
H	-1.060753	2.501517	-0.402486
O	0.011641	0.575743	-2.903600
H	0.134928	-0.324202	-2.586151
H	0.706540	1.086494	-2.443850
O	-3.307823	0.163720	0.499931
H	-2.902172	0.594476	-0.282366
H	-2.996216	0.689425	1.242016

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	1.392476
B1	F4	1.392120
B1	F2	1.385459
B1	O5	1.498823
O5	H6	1.047436
O5	H7	1.036537
H8	O16	0.964826
H9	O18	0.990682
O10	H11	0.994117
O10	H14	0.963947
O12	H13	0.994999
O12	H15	0.959148
O16	H17	0.962585
O18	H19	0.962200
O20	H22	0.978853
O20	H21	0.972620
O23	H25	0.977303
O23	H24	0.962224
O26	H27	0.980863
O26	H28	0.961330

Solvation input


CPCM Dielectric	-0.07513918Eh
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	-934.31413878	Eh
Nuclear Repulsion	937.60728542	Eh
Electronic Energy	-1871.92142420	Eh
One Electron Energy	-3162.88961106	Eh
Two Electron Energy	1290.96818686	Eh
Potential Energy	-1862.88499101	Eh
Kinetic Energy	928.57085223	Eh
Virial Ratio	2.00618508

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.55721	15.16041	-0.39679
y	17.56527	-14.59524	2.97003
z	-4.34844	3.16406	-1.18437
μ [Debye]			8.18967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31413878	Eh
Dispersion correction	-0.01143477	Eh
Final Single Point Energy	-934.22978507	Eh
CPCM Dielectric	-0.07513918	Eh
Nuclear Repulsion	937.60728542	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF19_orca
B	1.398891	-1.499277	0.485045
F	1.939533	-2.716270	0.872085
F	2.367515	-0.497558	0.543331
F	0.885953	-1.605246	-0.807099
O	0.306644	-1.148978	1.448604
H	0.146905	-0.143323	1.697868
H	-0.618886	-1.566318	1.235494
H	2.155351	1.227588	-0.732628
H	-1.367156	1.127684	-2.077497
O	-1.960191	-2.085963	0.921202
H	-2.502198	-1.272868	0.734296
O	-0.226826	1.167855	2.139322
H	-0.273192	1.839033	1.401565
H	-1.879998	-2.541417	0.075566
H	0.406015	1.512264	2.778368
O	1.833797	1.936357	-1.302673
H	2.622607	2.373149	-1.640258
O	-2.088437	1.513462	-1.519948
H	-2.643571	2.026844	-2.115120
O	-0.379394	2.902353	0.170229
H	0.451182	2.736986	-0.308338
H	-1.061267	2.503457	-0.407757
O	0.009620	0.579850	-2.904979
H	0.131996	-0.319122	-2.583259
H	0.704833	1.089431	-2.444328
O	-3.302317	0.162563	0.501762
H	-2.892886	0.595376	-0.277579
H	-3.000963	0.692492	1.247186

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	1.394658
B1	F4	1.394264
B1	F2	1.386782
B1	O5	1.498052
O5	H6	1.048328
O5	H7	1.037398
H8	O16	0.964729
H9	O18	0.989915
O10	H11	0.994901
O10	H14	0.963831
O12	H13	0.998456
O12	H15	0.963060
O16	H17	0.962794
O18	H19	0.962271
O20	H22	0.978845
O20	H21	0.972743
O23	H25	0.977340
O23	H24	0.962616
O26	H27	0.980986
O26	H28	0.962962

Solvation input


CPCM Dielectric	-0.07559895Eh
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	-934.31396067	Eh
Nuclear Repulsion	936.43185371	Eh
Electronic Energy	-1870.74581438	Eh
One Electron Energy	-3160.56364711	Eh
Two Electron Energy	1289.81783272	Eh
Potential Energy	-1862.85436592	Eh
Kinetic Energy	928.54040524	Eh
Virial Ratio	2.00621788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.59253	15.17688	-0.41565
y	17.65920	-14.65424	3.00497
z	-4.39597	3.20266	-1.19332
μ [Debye]			8.28587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31396067	Eh
Dispersion correction	-0.01141254	Eh
Final Single Point Energy	-934.22991305	Eh
CPCM Dielectric	-0.07559895	Eh
Nuclear Repulsion	936.43185371	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF19_orca
B	1.401251	-1.510425	0.496300
F	1.927471	-2.735140	0.884576
F	2.376697	-0.512843	0.567226
F	0.902564	-1.613709	-0.804310
O	0.303412	-1.151922	1.447958
H	0.143453	-0.145353	1.694065
H	-0.620953	-1.572801	1.231907
H	2.169997	1.241704	-0.728089
H	-1.373216	1.131796	-2.078258
O	-1.960995	-2.093526	0.916754
H	-2.497601	-1.275630	0.733142
O	-0.227440	1.170931	2.135885
H	-0.278423	1.836530	1.390478
H	-1.885700	-2.543130	0.067481
H	0.426088	1.515075	2.758208
O	1.835839	1.943069	-1.300094
H	2.618931	2.385095	-1.645000
O	-2.096203	1.514521	-1.522054
H	-2.649959	2.027448	-2.119084
O	-0.384207	2.906472	0.164531
H	0.446453	2.739054	-0.313892
H	-1.065118	2.509049	-0.415588
O	0.006728	0.585737	-2.905358
H	0.128469	-0.311885	-2.578685
H	0.701848	1.094337	-2.443648
O	-3.294795	0.161240	0.508618
H	-2.887296	0.599647	-0.269034
H	-3.003828	0.695076	1.256513

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	1.397031
B1	F4	1.396761
B1	F2	1.388378
B1	O5	1.496472
O5	H6	1.048493
O5	H7	1.038397
H8	O16	0.964761
H9	O18	0.989218
O10	H11	0.995296
O10	H14	0.963887
O12	H13	1.000626
O12	H15	0.965826
O16	H17	0.963110
O18	H19	0.962385
O20	H22	0.978838
O20	H21	0.973095
O23	H25	0.977262
O23	H24	0.962944
O26	H27	0.981325
O26	H28	0.963841

Solvation input


CPCM Dielectric	-0.07634155Eh
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	-934.31356152	Eh
Nuclear Repulsion	935.12287600	Eh
Electronic Energy	-1869.43643752	Eh
One Electron Energy	-3157.95794904	Eh
Two Electron Energy	1288.52151151	Eh
Potential Energy	-1862.82727951	Eh
Kinetic Energy	928.51371799	Eh
Virial Ratio	2.00624637

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.61859	15.19660	-0.42199
y	17.78976	-14.73950	3.05026
z	-4.51991	3.28336	-1.23655
μ [Debye]			8.43448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31356152	Eh
Dispersion correction	-0.01139025	Eh
Final Single Point Energy	-934.22992534	Eh
CPCM Dielectric	-0.07634155	Eh
Nuclear Repulsion	935.122876	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF19_orca
B	1.404081	-1.518262	0.506717
F	1.920732	-2.745981	0.900426
F	2.382144	-0.523097	0.586902
F	0.917945	-1.621286	-0.799784
O	0.299609	-1.154206	1.446279
H	0.138826	-0.147091	1.686779
H	-0.623229	-1.578910	1.228577
H	2.182837	1.250735	-0.725700
H	-1.379712	1.136059	-2.079579
O	-1.961388	-2.099259	0.910187
H	-2.498937	-1.279426	0.735625
O	-0.224956	1.172849	2.129684
H	-0.280649	1.838351	1.384353
H	-1.889812	-2.540639	0.056030
H	0.441780	1.513196	2.739819
O	1.838352	1.947177	-1.297563
H	2.615840	2.395072	-1.647927
O	-2.103563	1.516949	-1.523601
H	-2.657485	2.029091	-2.121198
O	-0.387021	2.907889	0.159396
H	0.442928	2.739461	-0.320141
H	-1.069098	2.511936	-0.420337
O	0.003993	0.590067	-2.903807
H	0.124915	-0.306945	-2.575008
H	0.699035	1.097974	-2.441598
O	-3.288949	0.161269	0.514823
H	-2.883358	0.602245	-0.262357
H	-3.001471	0.695209	1.263628

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	1.397637
B1	F4	1.397815
B1	F2	1.388967
B1	O5	1.495049
O5	H6	1.047842
O5	H7	1.038941
H8	O16	0.964743
H9	O18	0.989014
O10	H11	0.995770
O10	H14	0.964118
O12	H13	1.000756
O12	H15	0.965732
O16	H17	0.963251
O18	H19	0.962414
O20	H22	0.978825
O20	H21	0.973211
O23	H25	0.977082
O23	H24	0.962996
O26	H27	0.981312
O26	H28	0.963558

Solvation input


CPCM Dielectric	-0.07671274Eh
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	-934.31328679	Eh
Nuclear Repulsion	934.39632256	Eh
Electronic Energy	-1868.70960935	Eh
One Electron Energy	-3156.51341548	Eh
Two Electron Energy	1287.80380614	Eh
Potential Energy	-1862.81897932	Eh
Kinetic Energy	928.50569253	Eh
Virial Ratio	2.00625478

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.65419	15.21852	-0.43567
y	17.87810	-14.79915	3.07895
z	-4.63828	3.36450	-1.27378
μ [Debye]			8.54144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31328679	Eh
Dispersion correction	-0.01137667	Eh
Final Single Point Energy	-934.22992175	Eh
CPCM Dielectric	-0.07671274	Eh
Nuclear Repulsion	934.39632256	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF19_orca
B	1.411757	-1.532004	0.529337
F	1.913231	-2.761630	0.938106
F	2.391418	-0.540412	0.628241
F	0.954142	-1.636370	-0.788588
O	0.289984	-1.160421	1.442301
H	0.128959	-0.152982	1.673919
H	-0.629720	-1.591067	1.218488
H	2.207585	1.265403	-0.722738
H	-1.394407	1.144735	-2.080455
O	-1.964514	-2.107728	0.893515
H	-2.497362	-1.282070	0.730582
O	-0.218253	1.175207	2.114178
H	-0.279516	1.838794	1.368455
H	-1.895921	-2.535864	0.032161
H	0.471945	1.506872	2.701390
O	1.843267	1.953241	-1.292705
H	2.608770	2.414156	-1.653183
O	-2.119648	1.523440	-1.525133
H	-2.674574	2.033763	-2.123415
O	-0.391830	2.911018	0.148741
H	0.436963	2.738986	-0.331861
H	-1.077271	2.518002	-0.428944
O	-0.003277	0.597480	-2.897639
H	0.114847	-0.299525	-2.567990
H	0.692557	1.103074	-2.434939
O	-3.280372	0.163019	0.529126
H	-2.882609	0.609090	-0.248949
H	-2.992932	0.694243	1.278787

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	1.397416
B1	F4	1.399010
B1	F2	1.389442
B1	O5	1.493302
O5	H6	1.046188
O5	H7	1.039906
H8	O16	0.964734
H9	O18	0.988825
O10	H11	0.996085
O10	H14	0.964332
O12	H13	1.000102
O12	H15	0.964983
O16	H17	0.963526
O18	H19	0.962452
O20	H22	0.978780
O20	H21	0.973381
O23	H25	0.976679
O23	H24	0.962933
O26	H27	0.981119
O26	H28	0.962711

Solvation input


CPCM Dielectric	-0.07755410Eh
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	-934.31277189	Eh
Nuclear Repulsion	933.16177301	Eh
Electronic Energy	-1867.47454491	Eh
One Electron Energy	-3154.05272352	Eh
Two Electron Energy	1286.57817861	Eh
Potential Energy	-1862.82053168	Eh
Kinetic Energy	928.50775978	Eh
Virial Ratio	2.00625198

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.74351	15.28812	-0.45539
y	18.02382	-14.90392	3.11990
z	-4.90547	3.54356	-1.36191
μ [Debye]			8.72986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31277189	Eh
Dispersion correction	-0.01135504	Eh
Final Single Point Energy	-934.2298951	Eh
CPCM Dielectric	-0.0775541	Eh
Nuclear Repulsion	933.16177301	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF19_orca
B	1.417325	-1.534112	0.537092
F	1.919852	-2.759754	0.954344
F	2.392473	-0.540400	0.639845
F	0.969854	-1.642516	-0.782999
O	0.286975	-1.163341	1.440081
H	0.126520	-0.156158	1.669604
H	-0.631960	-1.594105	1.212681
H	2.211132	1.264894	-0.723703
H	-1.400755	1.147675	-2.079495
O	-1.966055	-2.107636	0.883908
H	-2.500457	-1.282022	0.726261
O	-0.213785	1.174331	2.107629
H	-0.276050	1.838637	1.363719
H	-1.897389	-2.531941	0.020751
H	0.477772	1.502904	2.691751
O	1.844660	1.952600	-1.291500
H	2.607694	2.416376	-1.652323
O	-2.125540	1.527428	-1.524236
H	-2.681305	2.037283	-2.122096
O	-0.391722	2.911628	0.145015
H	0.436485	2.738695	-0.336208
H	-1.079270	2.520116	-0.431107
O	-0.007761	0.597923	-2.892642
H	0.108881	-0.300244	-2.566046
H	0.689219	1.102040	-2.430290
O	-3.280810	0.165607	0.533494
H	-2.886008	0.611637	-0.245703
H	-2.986814	0.692907	1.283018

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	1.396043
B1	F4	1.398078
B1	F2	1.388824
B1	O5	1.493503
O5	H6	1.045392
O5	H7	1.040053
H8	O16	0.964176
H9	O18	0.988857
O10	H11	0.996030
O10	H14	0.964256
O12	H13	0.999290
O12	H15	0.963021
O16	H17	0.963069
O18	H19	0.962426
O20	H22	0.978734
O20	H21	0.973349
O23	H25	0.976568
O23	H24	0.962795
O26	H27	0.980795
O26	H28	0.962427

Solvation input


CPCM Dielectric	-0.07763623Eh
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	-934.31270755	Eh
Nuclear Repulsion	933.02540164	Eh
Electronic Energy	-1867.33810919	Eh
One Electron Energy	-3153.78015116	Eh
Two Electron Energy	1286.44204198	Eh
Potential Energy	-1862.83639257	Eh
Kinetic Energy	928.52368502	Eh
Virial Ratio	2.00623465

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.80623	15.33791	-0.46832
y	18.03493	-14.91963	3.11530
z	-4.99941	3.60825	-1.39117
μ [Debye]			8.75344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31270755	Eh
Dispersion correction	-0.01135192	Eh
Final Single Point Energy	-934.22991852	Eh
CPCM Dielectric	-0.07763623	Eh
Nuclear Repulsion	933.02540164	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF19_orca
B	1.431932	-1.538394	0.555116
F	1.932552	-2.758002	0.990660
F	2.399351	-0.541364	0.672745
F	1.012032	-1.653111	-0.772349
O	0.279694	-1.169477	1.433727
H	0.121143	-0.162881	1.661515
H	-0.637483	-1.598767	1.194846
H	2.220834	1.265813	-0.722026
H	-1.415291	1.154123	-2.076214
O	-1.969778	-2.106966	0.859762
H	-2.503799	-1.279627	0.711829
O	-0.204093	1.173060	2.097653
H	-0.274068	1.835588	1.353559
H	-1.901031	-2.523378	-0.007015
H	0.503889	1.495114	2.665690
O	1.845883	1.948934	-1.289230
H	2.601810	2.421025	-1.653538
O	-2.139474	1.536586	-1.522121
H	-2.696286	2.045288	-2.119914
O	-0.392258	2.913056	0.137025
H	0.435239	2.736550	-0.344184
H	-1.083609	2.525350	-0.436964
O	-0.019351	0.595747	-2.880409
H	0.093287	-0.303989	-2.557085
H	0.679529	1.097719	-2.419054
O	-3.283059	0.170895	0.542220
H	-2.895085	0.620027	-0.238084
H	-2.979518	0.691544	1.292845

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	1.394204
B1	F4	1.397011
B1	F2	1.388439
B1	O5	1.495229
O5	H6	1.044156
O5	H7	1.040465
H8	O16	0.963827
H9	O18	0.988806
O10	H11	0.995767
O10	H14	0.964068
O12	H13	0.998757
O12	H15	0.963132
O16	H17	0.962817
O18	H19	0.962379
O20	H22	0.978645
O20	H21	0.973380
O23	H25	0.976349
O23	H24	0.962679
O26	H27	0.980366
O26	H28	0.962627

Solvation input


CPCM Dielectric	-0.07816891Eh
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	-934.31246081	Eh
Nuclear Repulsion	932.38528159	Eh
Electronic Energy	-1866.69774240	Eh
One Electron Energy	-3152.49317421	Eh
Two Electron Energy	1285.79543181	Eh
Potential Energy	-1862.84128712	Eh
Kinetic Energy	928.52882631	Eh
Virial Ratio	2.00622882

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.96538	15.47217	-0.49321
y	18.06668	-14.95035	3.11634
z	-5.22669	3.75963	-1.46706
μ [Debye]			8.84425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31246081	Eh
Dispersion correction	-0.01134332	Eh
Final Single Point Energy	-934.22992162	Eh
CPCM Dielectric	-0.07816891	Eh
Nuclear Repulsion	932.38528159	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF19_orca
B	1.431932	-1.538394	0.555116
F	1.932552	-2.758002	0.990660
F	2.399351	-0.541364	0.672745
F	1.012032	-1.653111	-0.772349
O	0.279694	-1.169477	1.433727
H	0.121143	-0.162881	1.661515
H	-0.637483	-1.598767	1.194846
H	2.220834	1.265813	-0.722026
H	-1.415291	1.154123	-2.076214
O	-1.969778	-2.106966	0.859762
H	-2.503799	-1.279627	0.711829
O	-0.204093	1.173060	2.097653
H	-0.274068	1.835588	1.353559
H	-1.901031	-2.523378	-0.007015
H	0.503889	1.495114	2.665690
O	1.845883	1.948934	-1.289230
H	2.601810	2.421025	-1.653538
O	-2.139474	1.536586	-1.522121
H	-2.696286	2.045288	-2.119914
O	-0.392258	2.913056	0.137025
H	0.435239	2.736550	-0.344184
H	-1.083609	2.525350	-0.436964
O	-0.019351	0.595747	-2.880409
H	0.093287	-0.303989	-2.557085
H	0.679529	1.097719	-2.419054
O	-3.283059	0.170895	0.542220
H	-2.895085	0.620027	-0.238084
H	-2.979518	0.691544	1.292845

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	1.394204
B1	F4	1.397011
B1	F2	1.388439
B1	O5	1.495229
O5	H6	1.044156
O5	H7	1.040465
H8	O16	0.963827
H9	O18	0.988806
O10	H11	0.995767
O10	H14	0.964068
O12	H13	0.998757
O12	H15	0.963132
O16	H17	0.962817
O18	H19	0.962379
O20	H22	0.978645
O20	H21	0.973380
O23	H25	0.976349
O23	H24	0.962679
O26	H27	0.980366
O26	H28	0.962627

Solvation input


CPCM Dielectric	-0.07816921Eh
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	-934.31246439	Eh
Nuclear Repulsion	932.38528159	Eh
Electronic Energy	-1866.69774598	Eh
One Electron Energy	-3152.49350665	Eh
Two Electron Energy	1285.79576068	Eh
Potential Energy	-1862.84132089	Eh
Kinetic Energy	928.52885650	Eh
Virial Ratio	2.00622879

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.96538	15.47209	-0.49329
y	18.06668	-14.95028	3.11640
z	-5.22669	3.75956	-1.46713
μ [Debye]			8.84450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31246439	Eh
Dispersion correction	-0.01134332	Eh
Final Single Point Energy	-934.2299252	Eh
CPCM Dielectric	-0.07816921	Eh
Nuclear Repulsion	932.38528159	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495871
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