/7H2O/7H2O-BF3/water CONF113

Title:	/7H2O/7H2O-BF3/water CONF113_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496323
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 CONF113_orca
O	0.780425	1.573005	1.224654
H	1.506674	0.925136	1.570158
H	1.012686	1.840319	0.238227
H	2.330099	-0.344808	2.875239
O	1.961454	-1.971400	0.281073
H	1.947892	-1.464136	-0.552129
O	-1.431211	0.275939	1.153962
H	-0.093831	1.059469	1.196307
H	1.031902	-2.145711	0.467133
H	-1.771207	0.199711	2.054695
O	2.547644	-0.036751	1.989805
H	2.372035	-0.807605	1.393566
O	-1.380043	2.198478	-1.877463
H	-1.845594	2.631382	-1.158038
H	-1.477069	1.257108	-1.681551
O	1.253193	2.209163	-1.151616
H	1.537000	1.355029	-1.538805
H	0.329099	2.320578	-1.479856
O	1.712106	-0.392682	-2.030632
H	0.801522	-0.605377	-2.243398
H	2.200950	-0.585204	-2.832488
B	-1.723100	-0.888085	0.353176
F	-1.364803	-0.590823	-0.978910
F	-0.982815	-2.019413	0.766365
F	-3.075667	-1.222607	0.398698

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	1.014321
O1	H3	1.048065
O1	H2	1.032737
H4	O11	0.962402
O5	H9	0.963883
O5	H6	0.975565
O7	H10	0.965778
O7	B22	1.442709
O11	H12	0.990230
O13	H15	0.966423
O13	H14	0.960060
O16	H17	0.979799
O16	H18	0.986967
O19	H20	0.958995
O19	H21	0.958648
B22	F24	1.413736
B22	F23	1.411097
B22	F25	1.394064

Solvation input


CPCM Dielectric	-0.07601835Eh
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	-858.02688052	Eh
Nuclear Repulsion	808.27289375	Eh
Electronic Energy	-1666.29977427	Eh
One Electron Energy	-2799.41923849	Eh
Two Electron Energy	1133.11946421	Eh
Potential Energy	-1710.78989903	Eh
Kinetic Energy	852.76301850	Eh
Virial Ratio	2.00617271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.91036	-15.39715	1.51321
y	10.32003	-9.54436	0.77568
z	-1.98625	1.92498	-0.06127
μ [Debye]			4.32497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02688052	Eh
Dispersion correction	-0.01012439	Eh
Final Single Point Energy	-857.95020077	Eh
CPCM Dielectric	-0.07601835	Eh
Nuclear Repulsion	808.27289375	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF113_orca
O	0.778883	1.577991	1.231399
H	1.521936	0.937949	1.563909
H	1.000503	1.870934	0.250403
H	2.318554	-0.351169	2.878433
O	1.959614	-1.977807	0.277785
H	1.945792	-1.473467	-0.557236
O	-1.430234	0.277276	1.159500
H	-0.088019	1.050356	1.200068
H	1.027239	-2.136304	0.471714
H	-1.764964	0.196777	2.059503
O	2.547809	-0.039433	1.995985
H	2.379817	-0.809716	1.391130
O	-1.384566	2.198391	-1.887145
H	-1.837899	2.638944	-1.161025
H	-1.482592	1.258560	-1.684068
O	1.245327	2.200475	-1.149688
H	1.533442	1.349004	-1.537953
H	0.324301	2.311282	-1.483777
O	1.713636	-0.394334	-2.028822
H	0.798461	-0.603843	-2.245144
H	2.208263	-0.590101	-2.831660
B	-1.720885	-0.888105	0.352378
F	-1.364805	-0.587619	-0.980641
F	-0.974722	-2.021804	0.752480
F	-3.075553	-1.223519	0.400638

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	1.015332
O1	H3	1.047513
O1	H2	1.035541
H4	O11	0.963562
O5	H9	0.965429
O5	H6	0.975607
O7	H10	0.963602
O7	B22	1.447079
O11	H12	0.993683
O13	H15	0.966505
O13	H14	0.962729
O16	H17	0.979164
O16	H18	0.985993
O19	H20	0.963449
O19	H21	0.963083
B22	F24	1.414961
B22	F23	1.412099
B22	F25	1.396409

Solvation input


CPCM Dielectric	-0.07581490Eh
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	-858.02713980	Eh
Nuclear Repulsion	807.78189223	Eh
Electronic Energy	-1665.80903203	Eh
One Electron Energy	-2798.46903616	Eh
Two Electron Energy	1132.66000413	Eh
Potential Energy	-1710.74159460	Eh
Kinetic Energy	852.71445479	Eh
Virial Ratio	2.00623032

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.90476	-15.37612	1.52864
y	10.34243	-9.53683	0.80560
z	-1.96215	1.90498	-0.05716
μ [Debye]			4.39444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0271398	Eh
Dispersion correction	-0.01011392	Eh
Final Single Point Energy	-857.95041955	Eh
CPCM Dielectric	-0.0758149	Eh
Nuclear Repulsion	807.78189223	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF113_orca
O	0.780403	1.577234	1.230347
H	1.520413	0.935310	1.568558
H	0.999658	1.850175	0.244743
H	2.314917	-0.350347	2.880385
O	1.958966	-1.979768	0.275849
H	1.945515	-1.477001	-0.560276
O	-1.429708	0.279798	1.165112
H	-0.088282	1.050868	1.206859
H	1.024880	-2.129284	0.472812
H	-1.760432	0.194536	2.065339
O	2.549375	-0.039385	1.998577
H	2.379126	-0.809805	1.392582
O	-1.388895	2.199593	-1.896588
H	-1.833458	2.645481	-1.166908
H	-1.489168	1.260939	-1.688691
O	1.238933	2.201137	-1.147829
H	1.531170	1.351462	-1.536063
H	0.318885	2.308539	-1.484013
O	1.715085	-0.392773	-2.028205
H	0.798689	-0.602127	-2.247028
H	2.213691	-0.593117	-2.829510
B	-1.717627	-0.886111	0.352831
F	-1.364293	-0.581159	-0.980430
F	-0.965561	-2.019393	0.745415
F	-3.072940	-1.224087	0.404285

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	1.015985
O1	H3	1.045937
O1	H2	1.036372
H4	O11	0.963978
O5	H9	0.966264
O5	H6	0.975736
O7	H10	0.962838
O7	B22	1.449842
O11	H12	0.994868
O13	H15	0.966616
O13	H14	0.963787
O16	H17	0.978813
O16	H18	0.985415
O19	H20	0.965139
O19	H21	0.964798
B22	F24	1.415646
B22	F23	1.412595
B22	F25	1.397766

Solvation input


CPCM Dielectric	-0.07616852Eh
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	-858.02721720	Eh
Nuclear Repulsion	807.70045512	Eh
Electronic Energy	-1665.72767232	Eh
One Electron Energy	-2798.28297719	Eh
Two Electron Energy	1132.55530487	Eh
Potential Energy	-1710.72338631	Eh
Kinetic Energy	852.69616911	Eh
Virial Ratio	2.00625199

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.87423	-15.35190	1.52233
y	10.30963	-9.52583	0.78380
z	-1.95135	1.90429	-0.04706
μ [Debye]			4.35385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0272172	Eh
Dispersion correction	-0.01011705	Eh
Final Single Point Energy	-857.9504684	Eh
CPCM Dielectric	-0.07616852	Eh
Nuclear Repulsion	807.70045512	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF113_orca
O	0.780379	1.576043	1.233674
H	1.518420	0.930651	1.569477
H	0.998691	1.852366	0.248576
H	2.311226	-0.351673	2.879394
O	1.958391	-1.980379	0.274977
H	1.946997	-1.476733	-0.560757
O	-1.429142	0.280806	1.168812
H	-0.089498	1.051277	1.208086
H	1.023504	-2.125933	0.470689
H	-1.757359	0.191841	2.069973
O	2.549221	-0.041208	1.998452
H	2.378087	-0.810975	1.392757
O	-1.391007	2.201380	-1.902908
H	-1.832466	2.649937	-1.173571
H	-1.494856	1.263443	-1.693305
O	1.235526	2.198025	-1.146517
H	1.529144	1.348711	-1.534504
H	0.316380	2.305871	-1.485245
O	1.716710	-0.394215	-2.029041
H	0.801063	-0.602257	-2.249857
H	2.216405	-0.595125	-2.828819
B	-1.714734	-0.884538	0.353990
F	-1.363735	-0.575385	-0.978757
F	-0.958671	-2.015686	0.744839
F	-3.069318	-1.225541	0.407718

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	1.016228
O1	H3	1.046151
O1	H2	1.036339
H4	O11	0.963893
O5	H9	0.966180
O5	H6	0.975828
O7	H10	0.963189
O7	B22	1.450353
O11	H12	0.994331
O13	H15	0.966666
O13	H14	0.963339
O16	H17	0.978815
O16	H18	0.985493
O19	H20	0.964599
O19	H21	0.964212
B22	F24	1.415588
B22	F23	1.412441
B22	F25	1.397880

Solvation input


CPCM Dielectric	-0.07614567Eh
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	-858.02722998	Eh
Nuclear Repulsion	807.80503461	Eh
Electronic Energy	-1665.83226460	Eh
One Electron Energy	-2798.48223571	Eh
Two Electron Energy	1132.64997111	Eh
Potential Energy	-1710.72138169	Eh
Kinetic Energy	852.69415171	Eh
Virial Ratio	2.00625439

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.84415	-15.33027	1.51388
y	10.29300	-9.50963	0.78337
z	-1.96674	1.91304	-0.05370
μ [Debye]			4.33479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02722998	Eh
Dispersion correction	-0.01011745	Eh
Final Single Point Energy	-857.9504387	Eh
CPCM Dielectric	-0.07614567	Eh
Nuclear Repulsion	807.80503461	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF113_orca
O	0.781147	1.574832	1.239223
H	1.521226	0.930719	1.572613
H	0.994351	1.850922	0.252541
H	2.302551	-0.360853	2.878877
O	1.959387	-1.979099	0.271609
H	1.946937	-1.474922	-0.563910
O	-1.426001	0.283916	1.175061
H	-0.088267	1.047964	1.217034
H	1.024971	-2.126503	0.465646
H	-1.755537	0.192490	2.076175
O	2.545653	-0.046764	2.000894
H	2.377537	-0.813549	1.392296
O	-1.395346	2.206055	-1.914269
H	-1.839573	2.653047	-1.187422
H	-1.498793	1.267990	-1.705342
O	1.228552	2.193173	-1.145012
H	1.522472	1.345048	-1.535616
H	0.309421	2.303299	-1.483426
O	1.720992	-0.395029	-2.032426
H	0.807411	-0.605266	-2.253648
H	2.220632	-0.595514	-2.830606
B	-1.708936	-0.880356	0.358191
F	-1.354618	-0.569125	-0.972298
F	-0.953812	-2.010147	0.752995
F	-3.062933	-1.221686	0.408866

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	1.016840
O1	H3	1.046529
O1	H2	1.036218
H4	O11	0.963641
O5	H9	0.965666
O5	H6	0.975931
O7	H10	0.963825
O7	B22	1.450123
O11	H12	0.993284
O13	H15	0.966601
O13	H14	0.962001
O16	H17	0.978916
O16	H18	0.985623
O19	H20	0.963208
O19	H21	0.962770
B22	F24	1.415101
B22	F23	1.411597
B22	F25	1.397277

Solvation input


CPCM Dielectric	-0.07598607Eh
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	-858.02728169	Eh
Nuclear Repulsion	808.01601046	Eh
Electronic Energy	-1666.04329214	Eh
One Electron Energy	-2798.91130864	Eh
Two Electron Energy	1132.86801650	Eh
Potential Energy	-1710.73930902	Eh
Kinetic Energy	852.71202733	Eh
Virial Ratio	2.00623335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.78478	-15.29040	1.49437
y	10.24616	-9.48043	0.76573
z	-2.01561	1.94334	-0.07227
μ [Debye]			4.27197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02728169	Eh
Dispersion correction	-0.01011491	Eh
Final Single Point Energy	-857.95050048	Eh
CPCM Dielectric	-0.07598607	Eh
Nuclear Repulsion	808.01601046	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF113_orca
O	0.781403	1.573948	1.244472
H	1.521261	0.928373	1.576205
H	0.990402	1.847172	0.256310
H	2.294316	-0.369913	2.879704
O	1.961361	-1.980725	0.267251
H	1.951853	-1.475363	-0.567745
O	-1.424339	0.288519	1.184196
H	-0.089558	1.047698	1.225479
H	1.025701	-2.123310	0.459969
H	-1.751915	0.191785	2.085530
O	2.542040	-0.052827	2.004063
H	2.376550	-0.817640	1.392342
O	-1.401015	2.210102	-1.928976
H	-1.843743	2.661019	-1.203571
H	-1.508247	1.273186	-1.717267
O	1.219630	2.187699	-1.142856
H	1.516407	1.340879	-1.533982
H	0.301623	2.298145	-1.483988
O	1.725291	-0.396331	-2.035234
H	0.812818	-0.608047	-2.259475
H	2.227995	-0.596435	-2.831571
B	-1.702633	-0.874850	0.363563
F	-1.347721	-0.558788	-0.964905
F	-0.944607	-2.003257	0.756398
F	-3.055387	-1.220448	0.412051

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	1.017778
O1	H3	1.046325
O1	H2	1.036438
H4	O11	0.963669
O5	H9	0.965883
O5	H6	0.976063
O7	H10	0.963881
O7	B22	1.450625
O11	H12	0.993241
O13	H15	0.966505
O13	H14	0.962053
O16	H17	0.978857
O16	H18	0.985549
O19	H20	0.963179
O19	H21	0.962759
B22	F24	1.415000
B22	F23	1.410916
B22	F25	1.397044

Solvation input


CPCM Dielectric	-0.07593515Eh
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	-858.02730636	Eh
Nuclear Repulsion	808.12886276	Eh
Electronic Energy	-1666.15616912	Eh
One Electron Energy	-2799.14372450	Eh
Two Electron Energy	1132.98755537	Eh
Potential Energy	-1710.73770455	Eh
Kinetic Energy	852.71039818	Eh
Virial Ratio	2.00623530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.72243	-15.24431	1.47812
y	10.19425	-9.44066	0.75359
z	-2.06245	1.97624	-0.08621
μ [Debye]			4.22288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02730636	Eh
Dispersion correction	-0.01011011	Eh
Final Single Point Energy	-857.95051091	Eh
CPCM Dielectric	-0.07593515	Eh
Nuclear Repulsion	808.12886276	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF113_orca
O	0.781505	1.572748	1.250558
H	1.517830	0.922012	1.580210
H	0.987672	1.843729	0.261759
H	2.284131	-0.382616	2.881056
O	1.965811	-1.983079	0.260639
H	1.958876	-1.476440	-0.573680
O	-1.424303	0.295966	1.196294
H	-0.093779	1.051144	1.233644
H	1.029351	-2.124251	0.451738
H	-1.749544	0.193278	2.097571
O	2.537300	-0.061024	2.008448
H	2.374891	-0.822868	1.391514
O	-1.406033	2.214876	-1.946072
H	-1.853722	2.670422	-1.225916
H	-1.520872	1.279237	-1.733399
O	1.210679	2.181384	-1.139629
H	1.508991	1.335728	-1.531701
H	0.293979	2.293538	-1.483046
O	1.729909	-0.397742	-2.039400
H	0.818551	-0.613418	-2.267089
H	2.237211	-0.595541	-2.834218
B	-1.694390	-0.867227	0.372053
F	-1.336643	-0.546563	-0.953741
F	-0.932586	-1.993295	0.764563
F	-3.045238	-1.219485	0.415688

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	1.019058
O1	H3	1.045782
O1	H2	1.036486
H4	O11	0.963826
O5	H9	0.966129
O5	H6	0.976125
O7	H10	0.963653
O7	B22	1.450978
O11	H12	0.993675
O13	H15	0.966353
O13	H14	0.962586
O16	H17	0.978695
O16	H18	0.985319
O19	H20	0.963811
O19	H21	0.963439
B22	F24	1.415075
B22	F23	1.410155
B22	F25	1.396703

Solvation input


CPCM Dielectric	-0.07577136Eh
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	-858.02730051	Eh
Nuclear Repulsion	808.22713117	Eh
Electronic Energy	-1666.25443168	Eh
One Electron Energy	-2799.36928472	Eh
Two Electron Energy	1133.11485304	Eh
Potential Energy	-1710.73595810	Eh
Kinetic Energy	852.70865759	Eh
Virial Ratio	2.00623735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.62848	-15.18392	1.44456
y	10.12566	-9.38790	0.73776
z	-2.14113	2.02791	-0.11322
μ [Debye]			4.13295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02730051	Eh
Dispersion correction	-0.01010106	Eh
Final Single Point Energy	-857.95052085	Eh
CPCM Dielectric	-0.07577136	Eh
Nuclear Repulsion	808.22713117	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF113_orca
O	0.781505	1.572748	1.250558
H	1.517830	0.922012	1.580210
H	0.987672	1.843729	0.261759
H	2.284131	-0.382616	2.881056
O	1.965811	-1.983079	0.260639
H	1.958876	-1.476440	-0.573680
O	-1.424303	0.295966	1.196294
H	-0.093779	1.051144	1.233644
H	1.029351	-2.124251	0.451738
H	-1.749544	0.193278	2.097571
O	2.537300	-0.061024	2.008448
H	2.374891	-0.822868	1.391514
O	-1.406033	2.214876	-1.946072
H	-1.853722	2.670422	-1.225916
H	-1.520872	1.279237	-1.733399
O	1.210679	2.181384	-1.139629
H	1.508991	1.335728	-1.531701
H	0.293979	2.293538	-1.483046
O	1.729909	-0.397742	-2.039400
H	0.818551	-0.613418	-2.267089
H	2.237211	-0.595541	-2.834218
B	-1.694390	-0.867227	0.372053
F	-1.336643	-0.546563	-0.953741
F	-0.932586	-1.993295	0.764563
F	-3.045238	-1.219485	0.415688

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	1.019058
O1	H3	1.045782
O1	H2	1.036486
H4	O11	0.963826
O5	H9	0.966129
O5	H6	0.976125
O7	H10	0.963653
O7	B22	1.450978
O11	H12	0.993675
O13	H15	0.966353
O13	H14	0.962586
O16	H17	0.978695
O16	H18	0.985319
O19	H20	0.963811
O19	H21	0.963439
B22	F24	1.415075
B22	F23	1.410155
B22	F25	1.396703

Solvation input


CPCM Dielectric	-0.07577088Eh
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	-858.02731591	Eh
Nuclear Repulsion	808.22713117	Eh
Electronic Energy	-1666.25444708	Eh
One Electron Energy	-2799.36984026	Eh
Two Electron Energy	1133.11539318	Eh
Potential Energy	-1710.73686638	Eh
Kinetic Energy	852.70955048	Eh
Virial Ratio	2.00623632

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.62848	-15.18403	1.44445
y	10.12566	-9.38785	0.73781
z	-2.14113	2.02775	-0.11337
μ [Debye]			4.13279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02731591	Eh
Dispersion correction	-0.01010106	Eh
Final Single Point Energy	-857.95053625	Eh
CPCM Dielectric	-0.07577088	Eh
Nuclear Repulsion	808.22713117	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