/7H2O/7H2O-BF3/water CONF122

Title:	/7H2O/7H2O-BF3/water CONF122_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496331
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF122_orca
O	0.979265	1.435558	-0.987545
H	1.387810	1.718233	-0.080639
H	1.637770	0.779617	-1.437712
H	2.184587	1.284802	1.677656
O	-0.321892	2.872019	2.471920
H	-0.884809	2.119471	2.239253
O	-1.149514	0.148902	-0.528143
H	0.108990	0.918187	-0.781645
H	-0.650729	3.592171	1.923360
H	-1.159050	-0.541327	-1.221020
O	1.931729	2.109632	1.247280
H	1.135704	2.422610	1.747739
O	-1.062536	-1.962893	-2.321908
H	-1.760693	-2.595250	-2.123622
H	-1.119894	-1.811192	-3.271032
O	2.565500	-0.214061	-2.065706
H	3.418883	-0.123842	-1.627092
H	2.201987	-1.079273	-1.745685
O	1.414506	-2.444316	-1.138046
H	0.551280	-2.371925	-1.588308
H	1.221985	-2.192842	-0.228190
B	-1.431996	-0.431186	0.772760
F	-2.424189	-1.414970	0.673261
F	-0.289619	-1.004836	1.365147
F	-1.892777	0.594423	1.633199

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	H8	1.033173
O1	H3	1.032733
O1	H2	1.034066
H4	O11	0.964108
O5	H9	0.963157
O5	H6	0.968162
O7	B22	1.452118
O7	H10	0.978052
O11	H12	0.990995
O13	H15	0.962881
O13	H14	0.962609
O16	H17	0.963735
O16	H18	0.991538
O19	H20	0.976287
O19	H21	0.963401
B22	F25	1.415821
B22	F24	1.408908
B22	F23	1.400778

Solvation input


CPCM Dielectric	-0.08569462Eh
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	-858.02226671	Eh
Nuclear Repulsion	794.44494498	Eh
Electronic Energy	-1652.46721169	Eh
One Electron Energy	-2772.82225223	Eh
Two Electron Energy	1120.35504054	Eh
Potential Energy	-1710.73355500	Eh
Kinetic Energy	852.71128829	Eh
Virial Ratio	2.00622834

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.42572	-12.71540	1.71032
y	4.33903	-4.52330	-0.18427
z	-11.06922	8.54505	-2.52418
μ [Debye]			7.76419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02226671	Eh
Dispersion correction	-0.00972927	Eh
Final Single Point Energy	-857.94836887	Eh
CPCM Dielectric	-0.08569462	Eh
Nuclear Repulsion	794.44494498	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF122_orca
O	0.980469	1.437347	-0.986368
H	1.389515	1.720169	-0.079934
H	1.638410	0.780961	-1.436522
H	2.191304	1.286679	1.676833
O	-0.320489	2.871724	2.471025
H	-0.886087	2.122704	2.234721
O	-1.143584	0.144374	-0.527403
H	0.110446	0.919839	-0.779750
H	-0.648202	3.596803	1.928223
H	-1.151983	-0.543059	-1.223307
O	1.934346	2.110817	1.247368
H	1.137973	2.420462	1.749318
O	-1.062629	-1.969623	-2.325038
H	-1.768452	-2.593433	-2.122587
H	-1.123248	-1.813862	-3.273810
O	2.561554	-0.214189	-2.067613
H	3.418318	-0.114966	-1.637306
H	2.204454	-1.077940	-1.736383
O	1.413171	-2.442901	-1.132082
H	0.552353	-2.371896	-1.587128
H	1.216389	-2.186435	-0.224495
B	-1.433064	-0.435407	0.771519
F	-2.427799	-1.417127	0.667513
F	-0.296309	-1.014324	1.368452
F	-1.894558	0.590995	1.630019

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	H8	1.033173
O1	H3	1.032651
O1	H2	1.033890
H4	O11	0.964195
O5	H9	0.963208
O5	H6	0.967870
O7	B22	1.451600
O7	H10	0.978221
O11	H12	0.990981
O13	H15	0.963382
O13	H14	0.963489
O16	H17	0.963874
O16	H18	0.991615
O19	H20	0.976277
O19	H21	0.963438
B22	F25	1.415450
B22	F24	1.408434
B22	F23	1.401460

Solvation input


CPCM Dielectric	-0.08574418Eh
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	-858.02224312	Eh
Nuclear Repulsion	794.26178334	Eh
Electronic Energy	-1652.28402646	Eh
One Electron Energy	-2772.46349510	Eh
Two Electron Energy	1120.17946864	Eh
Potential Energy	-1710.73125345	Eh
Kinetic Energy	852.70901033	Eh
Virial Ratio	2.00623100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.45178	-12.73296	1.71882
y	4.40213	-4.54214	-0.14001
z	-11.05439	8.53600	-2.51839
μ [Debye]			7.75821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02224312	Eh
Dispersion correction	-0.00972507	Eh
Final Single Point Energy	-857.94839508	Eh
CPCM Dielectric	-0.08574418	Eh
Nuclear Repulsion	794.26178334	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF122_orca
O	0.980958	1.440049	-0.983532
H	1.392945	1.720110	-0.077629
H	1.637513	0.785354	-1.438258
H	2.195133	1.288687	1.679857
O	-0.317854	2.873510	2.470046
H	-0.883483	2.124915	2.233358
O	-1.137967	0.138503	-0.527084
H	0.113044	0.919338	-0.775687
H	-0.645911	3.599637	1.928957
H	-1.145765	-0.545833	-1.225795
O	1.939080	2.112064	1.248460
H	1.142635	2.424185	1.748780
O	-1.064976	-1.974532	-2.329618
H	-1.773456	-2.594573	-2.123906
H	-1.125900	-1.819355	-3.278526
O	2.560614	-0.209327	-2.068796
H	3.416291	-0.113887	-1.635909
H	2.199583	-1.074610	-1.745942
O	1.411417	-2.435741	-1.124646
H	0.550097	-2.371313	-1.579541
H	1.213131	-2.178748	-0.217490
B	-1.434310	-0.441313	0.769746
F	-2.432386	-1.420344	0.661394
F	-0.302755	-1.025498	1.370941
F	-1.895382	0.586430	1.626071

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	H8	1.033254
O1	H3	1.032698
O1	H2	1.033841
H4	O11	0.964166
O5	H9	0.963151
O5	H6	0.967653
O7	B22	1.451128
O7	H10	0.978046
O11	H12	0.990992
O13	H15	0.963441
O13	H14	0.963697
O16	H17	0.963682
O16	H18	0.991611
O19	H20	0.976193
O19	H21	0.963481
B22	F25	1.414968
B22	F24	1.408234
B22	F23	1.402283

Solvation input


CPCM Dielectric	-0.08562699Eh
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	-858.02212766	Eh
Nuclear Repulsion	794.04976627	Eh
Electronic Energy	-1652.07189393	Eh
One Electron Energy	-2772.04725303	Eh
Two Electron Energy	1119.97535909	Eh
Potential Energy	-1710.73062852	Eh
Kinetic Energy	852.70850086	Eh
Virial Ratio	2.00623147

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.47317	-12.74996	1.72321
y	4.45577	-4.58057	-0.12480
z	-11.03784	8.52246	-2.51539
μ [Debye]			7.75653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02212766	Eh
Dispersion correction	-0.00972129	Eh
Final Single Point Energy	-857.94835524	Eh
CPCM Dielectric	-0.08562699	Eh
Nuclear Repulsion	794.04976627	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF122_orca
O	0.981396	1.442101	-0.981193
H	1.393634	1.724499	-0.075886
H	1.639083	0.788274	-1.435898
H	2.199992	1.291254	1.681296
O	-0.315327	2.876208	2.469741
H	-0.880320	2.127510	2.232335
O	-1.133239	0.131693	-0.527845
H	0.115762	0.917597	-0.772644
H	-0.642142	3.602245	1.927957
H	-1.141354	-0.550776	-1.227725
O	1.943139	2.114367	1.249995
H	1.147054	2.426603	1.750553
O	-1.068261	-1.977672	-2.335292
H	-1.776896	-2.595826	-2.127723
H	-1.129148	-1.824817	-3.284134
O	2.557309	-0.207618	-2.070442
H	3.415780	-0.109188	-1.643827
H	2.197764	-1.070250	-1.739601
O	1.407226	-2.430915	-1.116845
H	0.547686	-2.368562	-1.574717
H	1.205531	-2.172199	-0.210861
B	-1.434824	-0.447974	0.767639
F	-2.436259	-1.423993	0.655949
F	-0.306702	-1.036031	1.372169
F	-1.894585	0.581179	1.622246

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	H8	1.033402
O1	H3	1.032859
O1	H2	1.034055
H4	O11	0.964110
O5	H9	0.963051
O5	H6	0.967537
O7	B22	1.450947
O7	H10	0.977580
O11	H12	0.990859
O13	H15	0.963002
O13	H14	0.962997
O16	H17	0.963671
O16	H18	0.991394
O19	H20	0.975881
O19	H21	0.963546
B22	F25	1.414528
B22	F24	1.408519
B22	F23	1.402840

Solvation input


CPCM Dielectric	-0.08564935Eh
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	-858.02204466	Eh
Nuclear Repulsion	793.87240533	Eh
Electronic Energy	-1651.89444999	Eh
One Electron Energy	-2771.69239741	Eh
Two Electron Energy	1119.79794742	Eh
Potential Energy	-1710.73145882	Eh
Kinetic Energy	852.70941416	Eh
Virial Ratio	2.00623029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.49209	-12.75470	1.73739
y	4.51796	-4.61916	-0.10120
z	-11.01651	8.50718	-2.50933
μ [Debye]			7.76205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02204466	Eh
Dispersion correction	-0.00971869	Eh
Final Single Point Energy	-857.94832393	Eh
CPCM Dielectric	-0.08564935	Eh
Nuclear Repulsion	793.87240533	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF122_orca
O	0.982097	1.445298	-0.977243
H	1.397738	1.720739	-0.071324
H	1.636562	0.792006	-1.438064
H	2.208655	1.298557	1.684470
O	-0.312244	2.879375	2.469058
H	-0.878021	2.132553	2.228454
O	-1.126263	0.122131	-0.529322
H	0.116040	0.920526	-0.771569
H	-0.637377	3.607962	1.929557
H	-1.134751	-0.558935	-1.230298
O	1.947997	2.119769	1.251864
H	1.151637	2.429758	1.752776
O	-1.070387	-1.983965	-2.343066
H	-1.784928	-2.594100	-2.133020
H	-1.134027	-1.830507	-3.291433
O	2.553694	-0.205624	-2.070839
H	3.413897	-0.104766	-1.648242
H	2.195382	-1.065484	-1.732298
O	1.401558	-2.424928	-1.105744
H	0.545783	-2.368441	-1.570645
H	1.192475	-2.158995	-0.203346
B	-1.433714	-0.457354	0.764886
F	-2.438680	-1.429489	0.648831
F	-0.309226	-1.050653	1.372670
F	-1.891597	0.572274	1.619131

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	H8	1.033316
O1	H3	1.033185
O1	H2	1.034077
H4	O11	0.964095
O5	H9	0.963126
O5	H6	0.967335
O7	B22	1.450966
O7	H10	0.977390
O11	H12	0.990553
O13	H15	0.962808
O13	H14	0.962784
O16	H17	0.963696
O16	H18	0.991139
O19	H20	0.975538
O19	H21	0.963721
B22	F25	1.414046
B22	F24	1.409212
B22	F23	1.403022

Solvation input


CPCM Dielectric	-0.08561343Eh
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	-858.02197178	Eh
Nuclear Repulsion	793.69358275	Eh
Electronic Energy	-1651.71555453	Eh
One Electron Energy	-2771.33512549	Eh
Two Electron Energy	1119.61957097	Eh
Potential Energy	-1710.72993797	Eh
Kinetic Energy	852.70796619	Eh
Virial Ratio	2.00623192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.48803	-12.75258	1.73545
y	4.61218	-4.67301	-0.06083
z	-10.99462	8.48695	-2.50767
μ [Debye]			7.75307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02197178	Eh
Dispersion correction	-0.00971672	Eh
Final Single Point Energy	-857.94827673	Eh
CPCM Dielectric	-0.08561343	Eh
Nuclear Repulsion	793.69358275	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF122_orca
O	0.981263	1.444652	-0.977852
H	1.393736	1.727878	-0.073050
H	1.639888	0.791893	-1.433010
H	2.206853	1.298176	1.682871
O	-0.312242	2.879857	2.468908
H	-0.878179	2.133211	2.228243
O	-1.126897	0.122568	-0.529560
H	0.117254	0.917504	-0.771098
H	-0.637969	3.608569	1.929804
H	-1.135692	-0.559186	-1.230337
O	1.947256	2.120199	1.251074
H	1.151611	2.430634	1.752934
O	-1.069836	-1.983661	-2.343236
H	-1.785716	-2.593237	-2.134228
H	-1.133852	-1.828991	-3.291727
O	2.553821	-0.206197	-2.069474
H	3.414023	-0.108498	-1.646148
H	2.194813	-1.066797	-1.733713
O	1.400738	-2.425429	-1.105712
H	0.545568	-2.369933	-1.571822
H	1.190446	-2.157657	-0.204196
B	-1.432387	-0.457614	0.764961
F	-2.436421	-1.429968	0.649671
F	-0.306384	-1.050918	1.370494
F	-1.889401	0.570654	1.621453

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	H8	1.033027
O1	H3	1.032981
O1	H2	1.033933
H4	O11	0.964137
O5	H9	0.963199
O5	H6	0.967308
O7	B22	1.451110
O7	H10	0.977729
O11	H12	0.990598
O13	H15	0.963149
O13	H14	0.963199
O16	H17	0.963690
O16	H18	0.991088
O19	H20	0.975528
O19	H21	0.963668
B22	F25	1.414134
B22	F24	1.409455
B22	F23	1.402444

Solvation input


CPCM Dielectric	-0.08556968Eh
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	-858.02199905	Eh
Nuclear Repulsion	793.79297370	Eh
Electronic Energy	-1651.81497275	Eh
One Electron Energy	-2771.53538560	Eh
Two Electron Energy	1119.72041285	Eh
Potential Energy	-1710.72941468	Eh
Kinetic Energy	852.70741563	Eh
Virial Ratio	2.00623260

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.46888	-12.74050	1.72839
y	4.61939	-4.67593	-0.05653
z	-10.99656	8.48833	-2.50824
μ [Debye]			7.74384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02199905	Eh
Dispersion correction	-0.00971912	Eh
Final Single Point Energy	-857.94826341	Eh
CPCM Dielectric	-0.08556968	Eh
Nuclear Repulsion	793.7929737	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF122_orca
O	0.981444	1.445226	-0.977030
H	1.395776	1.726045	-0.072482
H	1.638826	0.793243	-1.435104
H	2.208046	1.300969	1.685366
O	-0.312055	2.881016	2.469047
H	-0.876967	2.133684	2.228257
O	-1.124811	0.121162	-0.529006
H	0.118255	0.917122	-0.769642
H	-0.637820	3.609003	1.929111
H	-1.133444	-0.559633	-1.230812
O	1.948199	2.121561	1.250981
H	1.151973	2.433212	1.751468
O	-1.070999	-1.982974	-2.344970
H	-1.786257	-2.593050	-2.135173
H	-1.134700	-1.829984	-3.293839
O	2.552469	-0.206586	-2.069454
H	3.413775	-0.106498	-1.648687
H	2.195034	-1.066308	-1.729488
O	1.398826	-2.424621	-1.103605
H	0.544679	-2.369528	-1.571580
H	1.186135	-2.156978	-0.202681
B	-1.431890	-0.460106	0.764611
F	-2.436938	-1.431095	0.647831
F	-0.307003	-1.055344	1.370831
F	-1.888256	0.568176	1.621301

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	H8	1.032956
O1	H3	1.032988
O1	H2	1.033798
H4	O11	0.964148
O5	H9	0.963130
O5	H6	0.967270
O7	B22	1.451074
O7	H10	0.977798
O11	H12	0.990752
O13	H15	0.963232
O13	H14	0.963225
O16	H17	0.963800
O16	H18	0.991190
O19	H20	0.975501
O19	H21	0.963605
B22	F25	1.414055
B22	F24	1.409674
B22	F23	1.402348

Solvation input


CPCM Dielectric	-0.08556817Eh
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	-858.02201188	Eh
Nuclear Repulsion	793.77059227	Eh
Electronic Energy	-1651.79260415	Eh
One Electron Energy	-2771.49274013	Eh
Two Electron Energy	1119.70013598	Eh
Potential Energy	-1710.72925827	Eh
Kinetic Energy	852.70724640	Eh
Virial Ratio	2.00623281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.46950	-12.73804	1.73146
y	4.64237	-4.69368	-0.05131
z	-10.99426	8.48442	-2.50984
μ [Debye]			7.75140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02201188	Eh
Dispersion correction	-0.00971889	Eh
Final Single Point Energy	-857.94827751	Eh
CPCM Dielectric	-0.08556817	Eh
Nuclear Repulsion	793.77059227	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF122_orca
O	0.981444	1.445226	-0.977030
H	1.395776	1.726045	-0.072482
H	1.638826	0.793243	-1.435104
H	2.208046	1.300969	1.685366
O	-0.312055	2.881016	2.469047
H	-0.876967	2.133684	2.228257
O	-1.124811	0.121162	-0.529006
H	0.118255	0.917122	-0.769642
H	-0.637820	3.609003	1.929111
H	-1.133444	-0.559633	-1.230812
O	1.948199	2.121561	1.250981
H	1.151973	2.433212	1.751468
O	-1.070999	-1.982974	-2.344970
H	-1.786257	-2.593050	-2.135173
H	-1.134700	-1.829984	-3.293839
O	2.552469	-0.206586	-2.069454
H	3.413775	-0.106498	-1.648687
H	2.195034	-1.066308	-1.729488
O	1.398826	-2.424621	-1.103605
H	0.544679	-2.369528	-1.571580
H	1.186135	-2.156978	-0.202681
B	-1.431890	-0.460106	0.764611
F	-2.436938	-1.431095	0.647831
F	-0.307003	-1.055344	1.370831
F	-1.888256	0.568176	1.621301

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	H8	1.032956
O1	H3	1.032988
O1	H2	1.033798
H4	O11	0.964148
O5	H9	0.963130
O5	H6	0.967270
O7	B22	1.451074
O7	H10	0.977798
O11	H12	0.990752
O13	H15	0.963232
O13	H14	0.963225
O16	H17	0.963800
O16	H18	0.991190
O19	H20	0.975501
O19	H21	0.963605
B22	F25	1.414055
B22	F24	1.409674
B22	F23	1.402348

Solvation input


CPCM Dielectric	-0.08556054Eh
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	-858.02201213	Eh
Nuclear Repulsion	793.77059227	Eh
Electronic Energy	-1651.79260440	Eh
One Electron Energy	-2771.49253687	Eh
Two Electron Energy	1119.69993247	Eh
Potential Energy	-1710.72925918	Eh
Kinetic Energy	852.70724705	Eh
Virial Ratio	2.00623281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.46950	-12.73815	1.73135
y	4.64237	-4.69346	-0.05109
z	-10.99426	8.48469	-2.50957
μ [Debye]			7.75066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02201213	Eh
Dispersion correction	-0.00971889	Eh
Final Single Point Energy	-857.94827776	Eh
CPCM Dielectric	-0.08556054	Eh
Nuclear Repulsion	793.77059227	Eh

Report data

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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