/8H2O/8h2O-BF3/water CONF55

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF55_orca
B	-1.000477	-0.815991	-0.914903
F	-2.139272	-0.438206	-1.623733
F	-0.747739	-2.169403	-1.101755
F	0.095778	-0.060284	-1.335626
O	-1.260846	-0.588991	0.542706
H	-0.484491	-0.914806	1.178270
H	-1.467588	0.404894	0.782698
H	1.106964	3.630935	0.559341
H	-4.204876	2.266454	-0.740616
O	-1.709242	1.817818	1.086012
H	-0.843551	2.237842	0.909131
O	0.592715	-1.320598	2.032599
H	1.209317	-0.555551	2.022895
H	-2.300199	2.121650	0.359123
H	1.074140	-2.016362	1.523627
O	0.846061	2.708055	0.462891
H	0.915534	2.523683	-0.481513
O	-3.306252	2.454536	-1.031292
H	-3.065859	1.685499	-1.559726
O	2.001495	-3.013146	0.423849
H	1.329200	-3.192492	-0.240864
H	2.511931	-2.260775	0.050953
O	3.247758	-0.745098	-0.502573
H	2.599354	-0.481948	-1.163581
H	3.038136	-0.181433	0.267466
O	2.345081	0.754216	1.664683
H	2.908691	1.110469	2.358799
H	1.863147	1.518070	1.284882

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	1.497980
B1	F3	1.389429
B1	F2	1.393562
B1	F4	1.396380
O5	H7	1.043142
O5	H6	1.054905
H8	O16	0.963888
H9	O18	0.963012
O10	H14	0.984841
O10	H11	0.978329
O12	H13	0.982644
O12	H15	0.987375
O16	H17	0.964738
O18	H19	0.963561
O20	H22	0.982679
O20	H21	0.962283
O23	H24	0.962604
O23	H25	0.977046
O26	H28	0.979787
O26	H27	0.962481

Solvation input


CPCM Dielectric	-0.08661346Eh
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	-934.31439984	Eh
Nuclear Repulsion	937.53398456	Eh
Electronic Energy	-1871.84838440	Eh
One Electron Energy	-3163.22870386	Eh
Two Electron Energy	1291.38031946	Eh
Potential Energy	-1862.82517639	Eh
Kinetic Energy	928.51077655	Eh
Virial Ratio	2.00625046

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.92889	-9.05236	0.87652
y	11.53824	-6.77661	4.76163
z	11.46939	-10.98052	0.48887
μ [Debye]			12.36904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31439984	Eh
Dispersion correction	-0.01154368	Eh
Final Single Point Energy	-934.2308197	Eh
CPCM Dielectric	-0.08661346	Eh
Nuclear Repulsion	937.53398456	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF55_orca
B	-1.000676	-0.816055	-0.914955
F	-2.141735	-0.439903	-1.622389
F	-0.745084	-2.169247	-1.103038
F	0.092573	-0.056736	-1.336874
O	-1.261028	-0.590571	0.542516
H	-0.484539	-0.916163	1.177603
H	-1.467927	0.403164	0.783396
H	1.104271	3.630593	0.569477
H	-4.203000	2.268162	-0.744501
O	-1.709837	1.815956	1.087100
H	-0.845168	2.237012	0.907196
O	0.593953	-1.319499	2.033495
H	1.209881	-0.553815	2.022491
H	-2.301781	2.120108	0.361157
H	1.076349	-2.015622	1.525457
O	0.845364	2.708565	0.462673
H	0.919487	2.535453	-0.482710
O	-3.302551	2.453440	-1.031388
H	-3.063653	1.684282	-1.560289
O	2.000923	-3.014368	0.425731
H	1.326988	-3.194131	-0.237619
H	2.510624	-2.262504	0.050897
O	3.247107	-0.747168	-0.502870
H	2.600135	-0.484579	-1.165411
H	3.035218	-0.182307	0.265539
O	2.345341	0.755044	1.662506
H	2.910781	1.111178	2.355229
H	1.862885	1.518794	1.283305

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	1.497614
B1	F3	1.389903
B1	F2	1.394263
B1	F4	1.396343
O5	H7	1.043235
O5	H6	1.054647
H8	O16	0.963626
H9	O18	0.963037
O10	H14	0.984835
O10	H11	0.978420
O12	H13	0.982731
O12	H15	0.987621
O16	H17	0.963956
O18	H19	0.963542
O20	H22	0.982647
O20	H21	0.962568
O23	H24	0.962542
O23	H25	0.976943
O26	H28	0.979730
O26	H27	0.962507

Solvation input


CPCM Dielectric	-0.08667527Eh
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	-934.31437918	Eh
Nuclear Repulsion	937.50732664	Eh
Electronic Energy	-1871.82170581	Eh
One Electron Energy	-3163.18824146	Eh
Two Electron Energy	1291.36653565	Eh
Potential Energy	-1862.82444078	Eh
Kinetic Energy	928.51006160	Eh
Virial Ratio	2.00625122

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.93354	-9.05854	0.87500
y	11.54212	-6.76942	4.77270
z	11.47132	-10.98299	0.48834
μ [Debye]			12.39572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31437918	Eh
Dispersion correction	-0.0115413	Eh
Final Single Point Energy	-934.23081349	Eh
CPCM Dielectric	-0.08667527	Eh
Nuclear Repulsion	937.50732664	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF55_orca
B	-1.001855	-0.816496	-0.915104
F	-2.144410	-0.441788	-1.621873
F	-0.744499	-2.169557	-1.103550
F	0.089404	-0.055494	-1.338428
O	-1.261384	-0.591725	0.542377
H	-0.485140	-0.916632	1.177506
H	-1.468477	0.401983	0.783552
H	1.103113	3.634525	0.575249
H	-4.199841	2.266607	-0.745713
O	-1.711562	1.814126	1.087481
H	-0.845704	2.234691	0.911900
O	0.595117	-1.318704	2.033854
H	1.211409	-0.553267	2.021197
H	-2.298673	2.119616	0.357956
H	1.076446	-2.015507	1.525688
O	0.844345	2.712857	0.465731
H	0.920023	2.543084	-0.480174
O	-3.300051	2.453561	-1.033486
H	-3.059698	1.683617	-1.560663
O	1.999971	-3.015728	0.427897
H	1.326862	-3.194928	-0.236422
H	2.511014	-2.264473	0.053603
O	3.245825	-0.749313	-0.504504
H	2.598568	-0.485968	-1.166473
H	3.034437	-0.184557	0.264237
O	2.345417	0.756420	1.659086
H	2.911845	1.111603	2.351485
H	1.862393	1.520564	1.281295

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	1.497374
B1	F3	1.390150
B1	F2	1.394762
B1	F4	1.396128
O5	H7	1.043316
O5	H6	1.054281
H8	O16	0.963549
H9	O18	0.963009
O10	H14	0.985003
O10	H11	0.978475
O12	H13	0.982787
O12	H15	0.987646
O16	H17	0.963995
O18	H19	0.963586
O20	H22	0.982672
O20	H21	0.962553
O23	H24	0.962546
O23	H25	0.977035
O26	H28	0.979773
O26	H27	0.962503

Solvation input


CPCM Dielectric	-0.08674592Eh
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	-934.31433923	Eh
Nuclear Repulsion	937.38203973	Eh
Electronic Energy	-1871.69637896	Eh
One Electron Energy	-3162.93200099	Eh
Two Electron Energy	1291.23562203	Eh
Potential Energy	-1862.82267769	Eh
Kinetic Energy	928.50833845	Eh
Virial Ratio	2.00625304

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.95393	-9.06782	0.88611
y	11.54568	-6.77094	4.77473
z	11.47837	-10.98426	0.49411
μ [Debye]			12.40737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31433923	Eh
Dispersion correction	-0.01153862	Eh
Final Single Point Energy	-934.23079127	Eh
CPCM Dielectric	-0.08674592	Eh
Nuclear Repulsion	937.38203973	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF55_orca
B	-1.003661	-0.817528	-0.915577
F	-2.146967	-0.442632	-1.621765
F	-0.746441	-2.170679	-1.104434
F	0.086833	-0.056529	-1.339748
O	-1.261753	-0.593338	0.542051
H	-0.485745	-0.917835	1.176825
H	-1.468306	0.400511	0.783674
H	1.102089	3.641473	0.582230
H	-4.195100	2.267123	-0.749476
O	-1.711018	1.811436	1.089718
H	-0.847027	2.233904	0.910129
O	0.596294	-1.318282	2.034009
H	1.212036	-0.552391	2.020054
H	-2.301314	2.115414	0.361796
H	1.077601	-2.015275	1.526165
O	0.843932	2.719811	0.470839
H	0.920422	2.552340	-0.475751
O	-3.294090	2.452505	-1.034520
H	-3.054358	1.682870	-1.562535
O	2.000121	-3.017199	0.430447
H	1.326282	-3.197811	-0.232611
H	2.510052	-2.266233	0.054125
O	3.244598	-0.751574	-0.505924
H	2.597588	-0.488835	-1.168475
H	3.033046	-0.185607	0.262024
O	2.345002	0.758153	1.655147
H	2.912456	1.112376	2.347163
H	1.862320	1.523000	1.278102

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	1.497181
B1	F3	1.390269
B1	F2	1.395133
B1	F4	1.395786
O5	H7	1.043447
O5	H6	1.053767
H8	O16	0.963594
H9	O18	0.963035
O10	H14	0.985252
O10	H11	0.978372
O12	H13	0.982813
O12	H15	0.987604
O16	H17	0.964329
O18	H19	0.963644
O20	H22	0.982648
O20	H21	0.962458
O23	H24	0.962615
O23	H25	0.977147
O26	H28	0.979865
O26	H27	0.962478

Solvation input


CPCM Dielectric	-0.08679618Eh
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	-934.31431616	Eh
Nuclear Repulsion	937.23986638	Eh
Electronic Energy	-1871.55418253	Eh
One Electron Energy	-3162.65081592	Eh
Two Electron Energy	1291.09663339	Eh
Potential Energy	-1862.82183406	Eh
Kinetic Energy	928.50751791	Eh
Virial Ratio	2.00625391

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.96867	-9.08701	0.88166
y	11.55654	-6.77542	4.78112
z	11.47957	-10.99143	0.48814
μ [Debye]			12.41966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31431616	Eh
Dispersion correction	-0.01153391	Eh
Final Single Point Energy	-934.23078886	Eh
CPCM Dielectric	-0.08679618	Eh
Nuclear Repulsion	937.23986638	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF55_orca
B	-1.004135	-0.818487	-0.915616
F	-2.147395	-0.443478	-1.621313
F	-0.747140	-2.171470	-1.104724
F	0.086500	-0.057275	-1.338979
O	-1.262307	-0.594255	0.542080
H	-0.485747	-0.918361	1.176110
H	-1.468964	0.399695	0.784007
H	1.100855	3.643789	0.586473
H	-4.192330	2.267179	-0.749804
O	-1.711072	1.810692	1.089459
H	-0.846519	2.233678	0.914177
O	0.596311	-1.318079	2.033970
H	1.211016	-0.551490	2.019699
H	-2.299208	2.116321	0.360605
H	1.078943	-2.015182	1.527482
O	0.843240	2.722114	0.472326
H	0.919558	2.556941	-0.474641
O	-3.291482	2.451710	-1.035955
H	-3.052751	1.681672	-1.563794
O	2.000232	-3.017805	0.430682
H	1.325500	-3.198983	-0.231330
H	2.509413	-2.267016	0.053049
O	3.244040	-0.752438	-0.506155
H	2.597684	-0.491673	-1.170137
H	3.031671	-0.184511	0.260022
O	2.344913	0.758876	1.653404
H	2.912617	1.113240	2.345122
H	1.861443	1.523786	1.277450

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	1.497268
B1	F3	1.390098
B1	F2	1.394878
B1	F4	1.395767
O5	H7	1.043634
O5	H6	1.053605
H8	O16	0.963784
H9	O18	0.963048
O10	H14	0.985160
O10	H11	0.978311
O12	H13	0.982713
O12	H15	0.987632
O16	H17	0.964289
O18	H19	0.963621
O20	H22	0.982627
O20	H21	0.962470
O23	H24	0.962625
O23	H25	0.977072
O26	H28	0.979884
O26	H27	0.962463

Solvation input


CPCM Dielectric	-0.08676388Eh
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	-934.31437007	Eh
Nuclear Repulsion	937.23768514	Eh
Electronic Energy	-1871.55205522	Eh
One Electron Energy	-3162.65355742	Eh
Two Electron Energy	1291.10150220	Eh
Potential Energy	-1862.82385519	Eh
Kinetic Energy	928.50948511	Eh
Virial Ratio	2.00625183

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.97250	-9.09198	0.88052
y	11.56670	-6.77964	4.78706
z	11.48040	-10.98940	0.49100
μ [Debye]			12.43465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31437007	Eh
Dispersion correction	-0.01153251	Eh
Final Single Point Energy	-934.23084317	Eh
CPCM Dielectric	-0.08676388	Eh
Nuclear Repulsion	937.23768514	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF55_orca
B	-1.004930	-0.819600	-0.914959
F	-2.149296	-0.446624	-1.619505
F	-0.746359	-2.172126	-1.104157
F	0.084282	-0.056776	-1.339179
O	-1.262825	-0.595061	0.542910
H	-0.485806	-0.918275	1.176331
H	-1.469773	0.399064	0.784892
H	1.098586	3.647236	0.594068
H	-4.189382	2.266172	-0.753834
O	-1.710919	1.809977	1.089952
H	-0.846461	2.233409	0.915695
O	0.596813	-1.317699	2.034457
H	1.211679	-0.551464	2.018255
H	-2.298774	2.115329	0.360853
H	1.078112	-2.015648	1.527889
O	0.842138	2.725797	0.474396
H	0.920047	2.565296	-0.473122
O	-3.287762	2.451037	-1.037318
H	-3.047034	1.681265	-1.564624
O	1.999538	-3.018978	0.431490
H	1.325685	-3.199973	-0.231497
H	2.509942	-2.268736	0.054328
O	3.242352	-0.754105	-0.508244
H	2.595495	-0.492939	-1.171469
H	3.030602	-0.187043	0.258714
O	2.344759	0.760133	1.650012
H	2.913449	1.113918	2.341235
H	1.860723	1.525653	1.276069

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	1.497434
B1	F3	1.389957
B1	F2	1.394658
B1	F4	1.395796
O5	H7	1.043871
O5	H6	1.053303
H8	O16	0.963917
H9	O18	0.963046
O10	H14	0.985088
O10	H11	0.978237
O12	H13	0.982567
O12	H15	0.987620
O16	H17	0.964168
O18	H19	0.963613
O20	H22	0.982663
O20	H21	0.962491
O23	H24	0.962548
O23	H25	0.977048
O26	H28	0.979870
O26	H27	0.962477

Solvation input


CPCM Dielectric	-0.08675819Eh
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	-934.31433172	Eh
Nuclear Repulsion	937.22041361	Eh
Electronic Energy	-1871.53474533	Eh
One Electron Energy	-3162.62305082	Eh
Two Electron Energy	1291.08830549	Eh
Potential Energy	-1862.82430141	Eh
Kinetic Energy	928.50996968	Eh
Virial Ratio	2.00625127

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.98340	-9.09983	0.88357
y	11.57814	-6.78592	4.79222
z	11.47647	-10.98395	0.49252
μ [Debye]			12.44928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31433172	Eh
Dispersion correction	-0.01153094	Eh
Final Single Point Energy	-934.23081047	Eh
CPCM Dielectric	-0.08675819	Eh
Nuclear Repulsion	937.22041361	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF55_orca
B	-1.005072	-0.819433	-0.914594
F	-2.149082	-0.445730	-1.619446
F	-0.747092	-2.172139	-1.103735
F	0.084568	-0.057325	-1.339091
O	-1.262853	-0.594847	0.543381
H	-0.486296	-0.918688	1.177061
H	-1.468981	0.399426	0.785326
H	1.098488	3.648011	0.593893
H	-4.188804	2.266473	-0.754046
O	-1.711111	1.810100	1.089979
H	-0.846426	2.233107	0.915488
O	0.597132	-1.318296	2.034386
H	1.211890	-0.551929	2.018499
H	-2.298318	2.114593	0.359918
H	1.078335	-2.015743	1.527128
O	0.841950	2.726732	0.475516
H	0.919192	2.565312	-0.471812
O	-3.287368	2.450954	-1.038277
H	-3.047069	1.680587	-1.564911
O	2.000253	-3.019266	0.431324
H	1.325400	-3.201086	-0.230467
H	2.509090	-2.268432	0.053256
O	3.242095	-0.754053	-0.508139
H	2.596023	-0.493223	-1.172279
H	3.029872	-0.186009	0.258008
O	2.344218	0.760260	1.650284
H	2.913454	1.113689	2.341264
H	1.861391	1.526209	1.275713

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	1.497525
B1	F3	1.390015
B1	F2	1.394715
B1	F4	1.395823
O5	H7	1.043841
O5	H6	1.053311
H8	O16	0.963628
H9	O18	0.963020
O10	H14	0.985148
O10	H11	0.978296
O12	H13	0.982598
O12	H15	0.987572
O16	H17	0.964081
O18	H19	0.963614
O20	H22	0.982651
O20	H21	0.962524
O23	H24	0.962561
O23	H25	0.977084
O26	H28	0.979849
O26	H27	0.962494

Solvation input


CPCM Dielectric	-0.08679552Eh
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	-934.31434578	Eh
Nuclear Repulsion	937.20028514	Eh
Electronic Energy	-1871.51463092	Eh
One Electron Energy	-3162.57870010	Eh
Two Electron Energy	1291.06406918	Eh
Potential Energy	-1862.82435336	Eh
Kinetic Energy	928.51000758	Eh
Virial Ratio	2.00625124

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.98399	-9.10095	0.88304
y	11.57600	-6.78500	4.79100
z	11.47263	-10.98287	0.48976
μ [Debye]			12.44529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31434578	Eh
Dispersion correction	-0.01153064	Eh
Final Single Point Energy	-934.23082776	Eh
CPCM Dielectric	-0.08679552	Eh
Nuclear Repulsion	937.20028514	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF55_orca
B	-1.005072	-0.819433	-0.914594
F	-2.149082	-0.445730	-1.619446
F	-0.747092	-2.172139	-1.103735
F	0.084568	-0.057325	-1.339091
O	-1.262853	-0.594847	0.543381
H	-0.486296	-0.918688	1.177061
H	-1.468981	0.399426	0.785326
H	1.098488	3.648011	0.593893
H	-4.188804	2.266473	-0.754046
O	-1.711111	1.810100	1.089979
H	-0.846426	2.233107	0.915488
O	0.597132	-1.318296	2.034386
H	1.211890	-0.551929	2.018499
H	-2.298318	2.114593	0.359918
H	1.078335	-2.015743	1.527128
O	0.841950	2.726732	0.475516
H	0.919192	2.565312	-0.471812
O	-3.287368	2.450954	-1.038277
H	-3.047069	1.680587	-1.564911
O	2.000253	-3.019266	0.431324
H	1.325400	-3.201086	-0.230467
H	2.509090	-2.268432	0.053256
O	3.242095	-0.754053	-0.508139
H	2.596023	-0.493223	-1.172279
H	3.029872	-0.186009	0.258008
O	2.344218	0.760260	1.650284
H	2.913454	1.113689	2.341264
H	1.861391	1.526209	1.275713

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	1.497525
B1	F3	1.390015
B1	F2	1.394715
B1	F4	1.395823
O5	H7	1.043841
O5	H6	1.053311
H8	O16	0.963628
H9	O18	0.963020
O10	H14	0.985148
O10	H11	0.978296
O12	H13	0.982598
O12	H15	0.987572
O16	H17	0.964081
O18	H19	0.963614
O20	H22	0.982651
O20	H21	0.962524
O23	H24	0.962561
O23	H25	0.977084
O26	H28	0.979849
O26	H27	0.962494

Solvation input


CPCM Dielectric	-0.08678973Eh
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	-934.31433825	Eh
Nuclear Repulsion	937.20028514	Eh
Electronic Energy	-1871.51462339	Eh
One Electron Energy	-3162.57872283	Eh
Two Electron Energy	1291.06409944	Eh
Potential Energy	-1862.82426023	Eh
Kinetic Energy	928.50992197	Eh
Virial Ratio	2.00625132

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.98399	-9.10108	0.88291
y	11.57600	-6.78485	4.79115
z	11.47263	-10.98295	0.48968
μ [Debye]			12.44557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31433825	Eh
Dispersion correction	-0.01153064	Eh
Final Single Point Energy	-934.23082023	Eh
CPCM Dielectric	-0.08678973	Eh
Nuclear Repulsion	937.20028514	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF55_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495939
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