/7H2O/7H2O-BF3/water CONF174

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF174_orca
O	-0.178245	2.410305	-0.479390
H	-0.148775	2.657832	0.507128
H	0.815937	2.337648	-0.827298
H	-0.999652	2.809602	2.365064
O	2.671685	-0.310484	-0.720831
H	2.313053	-0.400219	0.168584
O	-1.178116	0.039092	-0.552613
H	-0.595717	1.483929	-0.534847
H	2.006241	-0.766999	-1.292330
H	-2.043806	0.063515	-0.976618
O	-0.109331	2.970174	2.032018
H	0.417341	2.265000	2.424074
O	0.211141	-3.826757	-0.837980
H	-0.354911	-3.340478	-0.224162
H	-0.409312	-4.303476	-1.400762
O	2.157560	2.206974	-1.289524
H	2.720581	2.755115	-0.731132
H	2.409098	1.263283	-1.077527
O	0.726532	-1.439452	-2.205652
H	0.017715	-0.911354	-1.804906
H	0.608111	-2.322652	-1.802632
B	-1.211727	-0.622636	0.754137
F	-2.174073	-0.049591	1.592109
F	-1.515855	-1.997029	0.619842
F	0.057230	-0.493457	1.327233

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.017524
O1	H8	1.017610
O1	H3	1.055802
H4	O11	0.964041
O5	H6	0.963187
O5	H9	0.988854
O7	H10	0.964259
O7	B22	1.465131
O11	H12	0.963515
O13	H15	0.963819
O13	H14	0.966258
O16	H18	0.999383
O16	H17	0.963978
O19	H20	0.970519
O19	H21	0.978004
B22	F24	1.414032
B22	F23	1.398816
B22	F25	1.398348

Solvation input


CPCM Dielectric	-0.07995978Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02008598	Eh
Nuclear Repulsion	796.11770011	Eh
Electronic Energy	-1654.13778609	Eh
One Electron Energy	-2775.41388099	Eh
Two Electron Energy	1121.27609489	Eh
Potential Energy	-1710.72345830	Eh
Kinetic Energy	852.70337232	Eh
Virial Ratio	2.00623513

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.00831	-11.45805	-0.44974
y	7.15251	-4.90674	2.24577
z	-9.05892	9.69883	0.63992
μ [Debye]			6.04459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02008598	Eh
Dispersion correction	-0.00979011	Eh
Final Single Point Energy	-857.94690218	Eh
CPCM Dielectric	-0.07995978	Eh
Nuclear Repulsion	796.11770011	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF174_orca
O	-0.178777	2.408643	-0.482912
H	-0.155646	2.655971	0.503347
H	0.818534	2.338525	-0.823385
H	-0.999837	2.809673	2.364912
O	2.672321	-0.311133	-0.719764
H	2.312213	-0.400442	0.168956
O	-1.177470	0.037260	-0.550200
H	-0.593092	1.481246	-0.538723
H	2.007759	-0.767291	-1.292289
H	-2.043188	0.060718	-0.974594
O	-0.110082	2.968956	2.027993
H	0.420507	2.267087	2.423386
O	0.210591	-3.824408	-0.840877
H	-0.355995	-3.342200	-0.224381
H	-0.408692	-4.299981	-1.403798
O	2.158006	2.206611	-1.288790
H	2.720738	2.755617	-0.730707
H	2.409981	1.263144	-1.076440
O	0.727153	-1.437641	-2.206981
H	0.018442	-0.910414	-1.804760
H	0.607191	-2.321394	-1.806288
B	-1.212111	-0.622244	0.757609
F	-2.174071	-0.047677	1.594873
F	-1.518443	-1.996756	0.624404
F	0.056606	-0.494064	1.331528

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.017061
O1	H8	1.017269
O1	H3	1.056157
H4	O11	0.964650
O5	H6	0.963056
O5	H9	0.988690
O7	H10	0.964432
O7	B22	1.465097
O11	H12	0.964614
O13	H15	0.962580
O13	H14	0.966236
O16	H18	0.999357
O16	H17	0.964122
O19	H20	0.970578
O19	H21	0.977735
B22	F24	1.414520
B22	F23	1.398751
B22	F25	1.398376

Solvation input


CPCM Dielectric	-0.08000473Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02001545	Eh
Nuclear Repulsion	796.05485363	Eh
Electronic Energy	-1654.07486909	Eh
One Electron Energy	-2775.29763111	Eh
Two Electron Energy	1121.22276202	Eh
Potential Energy	-1710.72279414	Eh
Kinetic Energy	852.70277869	Eh
Virial Ratio	2.00623574

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.01711	-11.46070	-0.44359
y	7.14983	-4.90298	2.24685
z	-9.08586	9.72631	0.64044
μ [Debye]			6.04462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02001545	Eh
Dispersion correction	-0.00978872	Eh
Final Single Point Energy	-857.94689312	Eh
CPCM Dielectric	-0.08000473	Eh
Nuclear Repulsion	796.05485363	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF174_orca
O	-0.179731	2.407329	-0.487293
H	-0.146402	2.652451	0.498549
H	0.815499	2.336215	-0.836075
H	-1.002387	2.808902	2.357465
O	2.672958	-0.312101	-0.718274
H	2.312612	-0.401950	0.170158
O	-1.176723	0.035261	-0.544960
H	-0.595625	1.480747	-0.537626
H	2.008713	-0.767302	-1.291485
H	-2.042328	0.055904	-0.970146
O	-0.110910	2.968108	2.023306
H	0.421389	2.268042	2.422217
O	0.209644	-3.823091	-0.845455
H	-0.356375	-3.341051	-0.228498
H	-0.409576	-4.294691	-1.409519
O	2.159607	2.206675	-1.285745
H	2.717466	2.756509	-0.723217
H	2.411525	1.263342	-1.073066
O	0.727305	-1.435042	-2.209446
H	0.018928	-0.908713	-1.805227
H	0.607865	-2.318195	-1.807994
B	-1.212374	-0.622019	0.763860
F	-2.174432	-0.046808	1.600445
F	-1.519992	-1.997056	0.631514
F	0.055848	-0.493811	1.338905

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.016405
O1	H8	1.016885
O1	H3	1.056972
H4	O11	0.965267
O5	H6	0.962930
O5	H9	0.988433
O7	H10	0.964615
O7	B22	1.465025
O11	H12	0.965694
O13	H15	0.961253
O13	H14	0.966114
O16	H18	0.999286
O16	H17	0.964345
O19	H20	0.970677
O19	H21	0.977440
B22	F24	1.415228
B22	F23	1.398677
B22	F25	1.398392

Solvation input


CPCM Dielectric	-0.08006501Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01995611	Eh
Nuclear Repulsion	795.89212626	Eh
Electronic Energy	-1653.91208236	Eh
One Electron Energy	-2774.96127550	Eh
Two Electron Energy	1121.04919314	Eh
Potential Energy	-1710.72138781	Eh
Kinetic Energy	852.70143171	Eh
Virial Ratio	2.00623726

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.02425	-11.46076	-0.43651
y	7.14885	-4.90035	2.24851
z	-9.14413	9.76794	0.62380
μ [Debye]			6.03401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01995611	Eh
Dispersion correction	-0.00978754	Eh
Final Single Point Energy	-857.9469165	Eh
CPCM Dielectric	-0.08006501	Eh
Nuclear Repulsion	795.89212626	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF174_orca
O	-0.179641	2.407222	-0.488243
H	-0.150971	2.654046	0.497500
H	0.817313	2.336067	-0.832123
H	-1.001558	2.809631	2.357355
O	2.673083	-0.312199	-0.717467
H	2.313090	-0.402100	0.171178
O	-1.177214	0.035003	-0.543873
H	-0.595032	1.480308	-0.538818
H	2.008546	-0.767256	-1.290461
H	-2.042874	0.055517	-0.968732
O	-0.110630	2.968711	2.022652
H	0.420507	2.266650	2.418036
O	0.209511	-3.822795	-0.846320
H	-0.356428	-3.339689	-0.230183
H	-0.410087	-4.295422	-1.410216
O	2.159549	2.206355	-1.285216
H	2.719393	2.756009	-0.724656
H	2.411490	1.262954	-1.073016
O	0.727338	-1.434200	-2.209445
H	0.018771	-0.907916	-1.805586
H	0.607920	-2.317440	-1.807882
B	-1.212306	-0.622601	0.764759
F	-2.174208	-0.047554	1.601659
F	-1.519213	-1.997741	0.632411
F	0.056131	-0.493935	1.339135

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.016579
O1	H8	1.016994
O1	H3	1.056993
H4	O11	0.964928
O5	H6	0.962999
O5	H9	0.988437
O7	H10	0.964517
O7	B22	1.464989
O11	H12	0.965052
O13	H15	0.961903
O13	H14	0.966076
O16	H18	0.999254
O16	H17	0.964247
O19	H20	0.970641
O19	H21	0.977561
B22	F24	1.415174
B22	F23	1.398691
B22	F25	1.398354

Solvation input


CPCM Dielectric	-0.08008847Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01999378	Eh
Nuclear Repulsion	795.89209905	Eh
Electronic Energy	-1653.91209283	Eh
One Electron Energy	-2774.95856647	Eh
Two Electron Energy	1121.04647364	Eh
Potential Energy	-1710.72252327	Eh
Kinetic Energy	852.70252949	Eh
Virial Ratio	2.00623601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.02078	-11.45810	-0.43731
y	7.15280	-4.90481	2.24798
z	-9.15245	9.77194	0.61949
μ [Debye]			6.03025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01999378	Eh
Dispersion correction	-0.009788	Eh
Final Single Point Energy	-857.94695687	Eh
CPCM Dielectric	-0.08008847	Eh
Nuclear Repulsion	795.89209905	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF174_orca
O	-0.179500	2.404363	-0.494035
H	-0.155883	2.654065	0.491240
H	0.820248	2.333955	-0.831768
H	-1.001209	2.807069	2.353332
O	2.674049	-0.312969	-0.713748
H	2.310975	-0.403209	0.173712
O	-1.177202	0.031267	-0.538833
H	-0.593013	1.476433	-0.542586
H	2.010433	-0.765661	-1.289624
H	-2.042793	0.050274	-0.963616
O	-0.112393	2.970062	2.016618
H	0.423065	2.273903	2.414551
O	0.207669	-3.818907	-0.852158
H	-0.357732	-3.341534	-0.231021
H	-0.412723	-4.289511	-1.418714
O	2.160956	2.205378	-1.283627
H	2.718389	2.756082	-0.721931
H	2.413226	1.262482	-1.069800
O	0.727832	-1.429740	-2.210267
H	0.019861	-0.904591	-1.804224
H	0.606828	-2.314910	-1.812881
B	-1.212091	-0.624324	0.770656
F	-2.173461	-0.046968	1.606563
F	-1.519727	-1.999643	0.640407
F	0.056506	-0.495936	1.344549

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.016698
O1	H8	1.017057
O1	H3	1.057600
H4	O11	0.964332
O5	H6	0.963095
O5	H9	0.988408
O7	H10	0.964391
O7	B22	1.464848
O11	H12	0.964211
O13	H15	0.962985
O13	H14	0.966113
O16	H18	0.999207
O16	H17	0.964110
O19	H20	0.970503
O19	H21	0.977795
B22	F24	1.415312
B22	F23	1.398683
B22	F25	1.398276

Solvation input


CPCM Dielectric	-0.08017232Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01992749	Eh
Nuclear Repulsion	795.84128614	Eh
Electronic Energy	-1653.86121363	Eh
One Electron Energy	-2774.86218090	Eh
Two Electron Energy	1121.00096727	Eh
Potential Energy	-1710.72272877	Eh
Kinetic Energy	852.70280128	Eh
Virial Ratio	2.00623561

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.01946	-11.45336	-0.43390
y	7.16329	-4.91682	2.24647
z	-9.20204	9.81299	0.61096
μ [Debye]			6.01937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01992749	Eh
Dispersion correction	-0.00978783	Eh
Final Single Point Energy	-857.94693526	Eh
CPCM Dielectric	-0.08017232	Eh
Nuclear Repulsion	795.84128614	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF174_orca
O	-0.179959	2.403755	-0.494792
H	-0.154770	2.653200	0.490279
H	0.819557	2.333641	-0.833796
H	-1.001217	2.811651	2.352200
O	2.673625	-0.312615	-0.713535
H	2.312721	-0.402489	0.174805
O	-1.176819	0.030417	-0.537519
H	-0.593198	1.475803	-0.542620
H	2.009472	-0.767027	-1.287319
H	-2.042444	0.048906	-0.962405
O	-0.111327	2.970340	2.015398
H	0.420912	2.271257	2.413300
O	0.207097	-3.818741	-0.853956
H	-0.358609	-3.338722	-0.235268
H	-0.412800	-4.289960	-1.419607
O	2.160878	2.205526	-1.283048
H	2.718257	2.755700	-0.720646
H	2.413173	1.262342	-1.070315
O	0.727674	-1.429221	-2.210655
H	0.019778	-0.903543	-1.805067
H	0.607549	-2.313469	-1.811128
B	-1.211596	-0.624877	0.772149
F	-2.173122	-0.047813	1.608115
F	-1.519458	-2.000083	0.641924
F	0.056887	-0.496594	1.346383

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.016475
O1	H8	1.016931
O1	H3	1.057767
H4	O11	0.964636
O5	H6	0.963056
O5	H9	0.988341
O7	H10	0.964457
O7	B22	1.464872
O11	H12	0.964532
O13	H15	0.962435
O13	H14	0.966031
O16	H18	0.999252
O16	H17	0.964188
O19	H20	0.970544
O19	H21	0.977725
B22	F24	1.415249
B22	F23	1.398704
B22	F25	1.398303

Solvation input


CPCM Dielectric	-0.08018913Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01995128	Eh
Nuclear Repulsion	795.83465268	Eh
Electronic Energy	-1653.85460396	Eh
One Electron Energy	-2774.84423340	Eh
Two Electron Energy	1120.98962943	Eh
Potential Energy	-1710.72343514	Eh
Kinetic Energy	852.70348386	Eh
Virial Ratio	2.00623484

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.01601	-11.44875	-0.43274
y	7.16982	-4.92066	2.24916
z	-9.21534	9.82345	0.60811
μ [Debye]			6.02346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01995128	Eh
Dispersion correction	-0.00978862	Eh
Final Single Point Energy	-857.94696424	Eh
CPCM Dielectric	-0.08018913	Eh
Nuclear Repulsion	795.83465268	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF174_orca
O	-0.180245	2.402418	-0.496788
H	-0.155162	2.653810	0.487722
H	0.819788	2.331719	-0.835276
H	-1.002224	2.810809	2.350165
O	2.674105	-0.313459	-0.710961
H	2.311297	-0.403763	0.176523
O	-1.176488	0.028667	-0.535061
H	-0.593527	1.474462	-0.542442
H	2.010092	-0.765649	-1.286676
H	-2.042228	0.046097	-0.959843
O	-0.113085	2.972926	2.012525
H	0.421960	2.274383	2.408403
O	0.205573	-3.817614	-0.858022
H	-0.359277	-3.337821	-0.238384
H	-0.414954	-4.287390	-1.423523
O	2.161266	2.204119	-1.281532
H	2.718616	2.755802	-0.720459
H	2.414168	1.261439	-1.067057
O	0.727967	-1.426921	-2.210285
H	0.019872	-0.901941	-1.804084
H	0.607383	-2.311819	-1.812364
B	-1.210613	-0.625947	0.774970
F	-2.172098	-0.048927	1.611062
F	-1.517970	-2.001325	0.645628
F	0.057941	-0.496811	1.348849

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.016409
O1	H8	1.016852
O1	H3	1.058130
H4	O11	0.964806
O5	H6	0.963022
O5	H9	0.988351
O7	H10	0.964494
O7	B22	1.464877
O11	H12	0.964860
O13	H15	0.962047
O13	H14	0.966027
O16	H18	0.999302
O16	H17	0.964259
O19	H20	0.970568
O19	H21	0.977715
B22	F24	1.415225
B22	F23	1.398733
B22	F25	1.398300

Solvation input


CPCM Dielectric	-0.08022675Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01995392	Eh
Nuclear Repulsion	795.84962511	Eh
Electronic Energy	-1653.86957903	Eh
One Electron Energy	-2774.86890891	Eh
Two Electron Energy	1120.99932987	Eh
Potential Energy	-1710.72328152	Eh
Kinetic Energy	852.70332759	Eh
Virial Ratio	2.00623502

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.00739	-11.43954	-0.43216
y	7.17803	-4.92803	2.25000
z	-9.24314	9.84204	0.59890
μ [Debye]			6.01924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01995392	Eh
Dispersion correction	-0.00979061	Eh
Final Single Point Energy	-857.94695891	Eh
CPCM Dielectric	-0.08022675	Eh
Nuclear Repulsion	795.84962511	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF174_orca
O	-0.180621	2.398968	-0.501646
H	-0.157514	2.653851	0.481991
H	0.820923	2.328687	-0.837713
H	-1.003243	2.815183	2.345109
O	2.674257	-0.313599	-0.707435
H	2.311716	-0.403579	0.180217
O	-1.175864	0.024160	-0.529975
H	-0.592412	1.470328	-0.544144
H	2.010160	-0.766141	-1.282742
H	-2.041878	0.040065	-0.954217
O	-0.114461	2.976523	2.006293
H	0.420711	2.278803	2.403277
O	0.202558	-3.813994	-0.865164
H	-0.362725	-3.337986	-0.242918
H	-0.417559	-4.281571	-1.433192
O	2.162478	2.203433	-1.279217
H	2.718039	2.753778	-0.715087
H	2.415184	1.260055	-1.066901
O	0.728290	-1.422014	-2.210485
H	0.021125	-0.897726	-1.801755
H	0.606411	-2.308387	-1.815999
B	-1.208644	-0.628710	0.780934
F	-2.169280	-0.050090	1.617005
F	-1.516148	-2.004178	0.653789
F	0.060437	-0.498834	1.353499

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.016386
O1	H8	1.016735
O1	H3	1.058759
H4	O11	0.964759
O5	H6	0.963046
O5	H9	0.988331
O7	H10	0.964476
O7	B22	1.464854
O11	H12	0.964789
O13	H15	0.962200
O13	H14	0.966084
O16	H18	0.999450
O16	H17	0.964246
O19	H20	0.970577
O19	H21	0.977819
B22	F24	1.415145
B22	F23	1.398799
B22	F25	1.398308

Solvation input


CPCM Dielectric	-0.08026817Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01995539	Eh
Nuclear Repulsion	795.87696316	Eh
Electronic Energy	-1653.89691855	Eh
One Electron Energy	-2774.92358652	Eh
Two Electron Energy	1121.02666797	Eh
Potential Energy	-1710.72331461	Eh
Kinetic Energy	852.70335922	Eh
Virial Ratio	2.00623499

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98727	-11.42235	-0.43508
y	7.19496	-4.94779	2.24717
z	-9.29508	9.88418	0.58909
μ [Debye]			6.00753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01995539	Eh
Dispersion correction	-0.00979338	Eh
Final Single Point Energy	-857.94695922	Eh
CPCM Dielectric	-0.08026817	Eh
Nuclear Repulsion	795.87696316	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF174_orca
O	-0.180621	2.398968	-0.501646
H	-0.157514	2.653851	0.481991
H	0.820923	2.328687	-0.837713
H	-1.003243	2.815183	2.345109
O	2.674257	-0.313599	-0.707435
H	2.311716	-0.403579	0.180217
O	-1.175864	0.024160	-0.529975
H	-0.592412	1.470328	-0.544144
H	2.010160	-0.766141	-1.282742
H	-2.041878	0.040065	-0.954217
O	-0.114461	2.976523	2.006293
H	0.420711	2.278803	2.403277
O	0.202558	-3.813994	-0.865164
H	-0.362725	-3.337986	-0.242918
H	-0.417559	-4.281571	-1.433192
O	2.162478	2.203433	-1.279217
H	2.718039	2.753778	-0.715087
H	2.415184	1.260055	-1.066901
O	0.728290	-1.422014	-2.210485
H	0.021125	-0.897726	-1.801755
H	0.606411	-2.308387	-1.815999
B	-1.208644	-0.628710	0.780934
F	-2.169280	-0.050090	1.617005
F	-1.516148	-2.004178	0.653789
F	0.060437	-0.498834	1.353499

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.016386
O1	H8	1.016735
O1	H3	1.058759
H4	O11	0.964759
O5	H6	0.963046
O5	H9	0.988331
O7	H10	0.964476
O7	B22	1.464854
O11	H12	0.964789
O13	H15	0.962200
O13	H14	0.966084
O16	H18	0.999450
O16	H17	0.964246
O19	H20	0.970577
O19	H21	0.977819
B22	F24	1.415145
B22	F23	1.398799
B22	F25	1.398308

Solvation input


CPCM Dielectric	-0.08027357Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.01997642	Eh
Nuclear Repulsion	795.87696316	Eh
Electronic Energy	-1653.89693958	Eh
One Electron Energy	-2774.92377345	Eh
Two Electron Energy	1121.02683387	Eh
Potential Energy	-1710.72325710	Eh
Kinetic Energy	852.70328068	Eh
Virial Ratio	2.00623511

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.98727	-11.42171	-0.43444
y	7.19496	-4.94786	2.24710
z	-9.29508	9.88417	0.58909
μ [Debye]			6.00706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.01997642	Eh
Dispersion correction	-0.00979338	Eh
Final Single Point Energy	-857.94698024	Eh
CPCM Dielectric	-0.08027357	Eh
Nuclear Repulsion	795.87696316	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF174_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496395
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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