/6H2O/6Agua-BF3/acidity/water CONF2

Title:	/6H2O/6Agua-BF3/acidity/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498481
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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 )

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF2_orca
B	-1.561264	-0.125513	-0.194186
F	-2.855161	-0.600309	-0.363779
F	-1.613119	1.265380	-0.040259
F	-1.017435	-0.661942	0.975339
O	-0.716467	-0.496595	-1.315806
H	-1.224712	-0.479209	-2.123407
H	0.349032	-2.584940	0.575590
H	-0.012094	2.395112	0.391284
H	0.616391	0.056775	1.863663
O	2.856358	-0.832538	0.065688
H	2.584280	-0.158382	-0.593212
O	1.633690	0.987044	-1.550708
H	0.798717	0.487199	-1.516452
H	2.242798	-1.574359	-0.084558
H	1.506725	1.704022	-0.896359
O	0.916643	2.608616	0.538700
H	1.217356	1.942824	1.194105
O	0.732483	-2.591780	-0.305492
H	0.231908	-1.895134	-0.773447
O	1.490660	0.415528	2.054310
H	2.094720	-0.039748	1.425001

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.400345
B1	F2	1.388655
B1	F4	1.396888
B1	O5	1.452383
O5	H6	0.954377
H7	O18	0.960930
H8	O16	0.964297
H9	O20	0.964052
O10	H11	0.981153
O10	H14	0.974335
O12	H13	0.973755
O12	H15	0.978954
O16	H17	0.981460
O18	H19	0.977176
O20	H21	0.983969

Solvation input


CPCM Dielectric	-0.10501952Eh
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	-781.28482902	Eh
Nuclear Repulsion	684.73344665	Eh
Electronic Energy	-1466.01827566	Eh
One Electron Energy	-2462.26482736	Eh
Two Electron Energy	996.24655170	Eh
Potential Energy	-1557.97203671	Eh
Kinetic Energy	776.68720769	Eh
Virial Ratio	2.00591953

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.12706	-17.46937	-1.34231
y	-0.04350	-0.65171	-0.69521
z	-0.89466	0.28106	-0.61360
μ [Debye]			4.14681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28482902	Eh
Dispersion correction	-0.00894412	Eh
Final Single Point Energy	-781.20755057	Eh
CPCM Dielectric	-0.10501952	Eh
Nuclear Repulsion	684.73344665	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF2_orca
B	-1.591765	-0.103543	-0.191020
F	-2.886656	-0.590804	-0.369145
F	-1.656061	1.296434	-0.051683
F	-1.062550	-0.626679	1.000999
O	-0.720832	-0.493520	-1.290136
H	-1.203461	-0.494301	-2.123333
H	0.391126	-2.618581	0.559914
H	0.002429	2.421645	0.380410
H	0.634054	0.054383	1.896495
O	2.892294	-0.834525	0.049150
H	2.559448	-0.154028	-0.579224
O	1.641847	1.011663	-1.578048
H	0.825234	0.476257	-1.559738
H	2.235806	-1.556786	-0.037657
H	1.485248	1.685212	-0.881614
O	0.923614	2.642598	0.567608
H	1.208697	1.922237	1.174979
O	0.755534	-2.629113	-0.330727
H	0.234988	-1.940813	-0.790793
O	1.516144	0.404426	2.071393
H	2.086368	-0.050105	1.408254

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.455563
B1	F3	1.408362
B1	F2	1.394953
B1	F4	1.405222
O5	H6	0.962886
H7	O18	0.962365
H8	O16	0.965632
H9	O20	0.964988
O10	H11	0.984234
O10	H14	0.979884
O12	H13	0.976653
O12	H15	0.981434
O16	H17	0.984425
O18	H19	0.977950
O20	H21	0.985651

Solvation input


CPCM Dielectric	-0.10805129Eh
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	-781.28464739	Eh
Nuclear Repulsion	677.99014231	Eh
Electronic Energy	-1459.27478970	Eh
One Electron Energy	-2448.53123930	Eh
Two Electron Energy	989.25644960	Eh
Potential Energy	-1557.83256285	Eh
Kinetic Energy	776.54791546	Eh
Virial Ratio	2.00609973

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.35389	-17.72619	-1.37230
y	-0.30119	-0.51993	-0.82112
z	-0.92785	0.29862	-0.62922
μ [Debye]			4.36817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28464739	Eh
Dispersion correction	-0.00882084	Eh
Final Single Point Energy	-781.21051621	Eh
CPCM Dielectric	-0.10805129	Eh
Nuclear Repulsion	677.99014231	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF2_orca
B	-1.627056	-0.081247	-0.189610
F	-2.923836	-0.573851	-0.380385
F	-1.698285	1.328055	-0.081268
F	-1.119789	-0.582248	1.030629
O	-0.729093	-0.497035	-1.259649
H	-1.179219	-0.517480	-2.116290
H	0.435757	-2.660131	0.551787
H	0.008018	2.457688	0.391972
H	0.651098	0.029244	1.933592
O	2.893999	-0.830699	0.050353
H	2.574102	-0.156397	-0.585922
O	1.653509	1.014167	-1.594189
H	0.832588	0.487064	-1.586650
H	2.247763	-1.553263	-0.061662
H	1.484613	1.685238	-0.902923
O	0.937153	2.645315	0.573146
H	1.188433	1.922788	1.189122
O	0.785002	-2.661729	-0.345805
H	0.242102	-1.982308	-0.793384
O	1.528109	0.403861	2.085680
H	2.086484	-0.055031	1.417591

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.457464
B1	F3	1.415254
B1	F2	1.400247
B1	F4	1.413260
O5	H6	0.967918
H7	O18	0.963144
H8	O16	0.965049
H9	O20	0.965721
O10	H11	0.980746
O10	H14	0.975842
O12	H13	0.975605
O12	H15	0.978116
O16	H17	0.982147
O18	H19	0.978100
O20	H21	0.984229

Solvation input


CPCM Dielectric	-0.10863099Eh
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	-781.28303444	Eh
Nuclear Repulsion	672.89733903	Eh
Electronic Energy	-1454.18037347	Eh
One Electron Energy	-2438.45126372	Eh
Two Electron Energy	984.27089025	Eh
Potential Energy	-1557.78223309	Eh
Kinetic Energy	776.49919865	Eh
Virial Ratio	2.00616077

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.68776	-17.97321	-1.28545
y	-0.54497	-0.33319	-0.87816
z	-0.93264	0.27727	-0.65537
μ [Debye]			4.29336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28303444	Eh
Dispersion correction	-0.00868251	Eh
Final Single Point Energy	-781.21158014	Eh
CPCM Dielectric	-0.10863099	Eh
Nuclear Repulsion	672.89733903	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF2_orca
B	-1.655838	-0.064892	-0.191394
F	-2.954728	-0.555272	-0.390196
F	-1.726165	1.350263	-0.120811
F	-1.169429	-0.540607	1.052159
O	-0.741382	-0.506044	-1.235179
H	-1.165000	-0.537647	-2.103196
H	0.478891	-2.707132	0.543551
H	0.008059	2.480484	0.410572
H	0.658888	0.010866	1.961180
O	2.895131	-0.824974	0.048519
H	2.578572	-0.157763	-0.595484
O	1.655931	1.024707	-1.612882
H	0.836242	0.499904	-1.593817
H	2.260615	-1.555641	-0.073997
H	1.498649	1.685159	-0.910912
O	0.942690	2.648377	0.579351
H	1.190997	1.916168	1.183724
O	0.808740	-2.688011	-0.361893
H	0.254108	-2.003138	-0.783035
O	1.531857	0.399678	2.098240
H	2.084574	-0.052534	1.421676

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.456136
B1	F3	1.418658
B1	F2	1.402537
B1	F4	1.417506
O5	H6	0.966387
H7	O18	0.963844
H8	O16	0.964474
H9	O20	0.965420
O10	H11	0.979857
O10	H14	0.975446
O12	H13	0.973484
O12	H15	0.976574
O16	H17	0.981353
O18	H19	0.976744
O20	H21	0.983733

Solvation input


CPCM Dielectric	-0.10942330Eh
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	-781.28154400	Eh
Nuclear Repulsion	669.15736900	Eh
Electronic Energy	-1450.43891300	Eh
One Electron Energy	-2430.99923823	Eh
Two Electron Energy	980.56032524	Eh
Potential Energy	-1557.75767240	Eh
Kinetic Energy	776.47612841	Eh
Virial Ratio	2.00618875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.98964	-18.15521	-1.16557
y	-0.76053	-0.18501	-0.94554
z	-0.86735	0.24185	-0.62550
μ [Debye]			4.13295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.281544	Eh
Dispersion correction	-0.00857954	Eh
Final Single Point Energy	-781.21194585	Eh
CPCM Dielectric	-0.1094233	Eh
Nuclear Repulsion	669.157369	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF2_orca
B	-1.665706	-0.057627	-0.194020
F	-2.966545	-0.543172	-0.389830
F	-1.729872	1.358070	-0.143279
F	-1.185452	-0.520981	1.054311
O	-0.751245	-0.514298	-1.226232
H	-1.165590	-0.546185	-2.094305
H	0.500178	-2.740464	0.538740
H	0.012024	2.492721	0.413414
H	0.657742	0.010928	1.968907
O	2.897716	-0.822581	0.048173
H	2.582503	-0.154146	-0.594781
O	1.655313	1.030216	-1.618477
H	0.838080	0.503079	-1.596940
H	2.268364	-1.557659	-0.079322
H	1.496870	1.693871	-0.921160
O	0.948722	2.646703	0.585061
H	1.187998	1.914073	1.191076
O	0.821546	-2.696487	-0.368855
H	0.254976	-2.010715	-0.771320
O	1.532079	0.394718	2.101560
H	2.081668	-0.058139	1.423523

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.452670
B1	F3	1.418059
B1	F2	1.402240
B1	F4	1.415511
O5	H6	0.962418
H7	O18	0.963815
H8	O16	0.964664
H9	O20	0.964032
O10	H11	0.979568
O10	H14	0.976053
O12	H13	0.972732
O12	H15	0.975599
O16	H17	0.980436
O18	H19	0.976352
O20	H21	0.983291

Solvation input


CPCM Dielectric	-0.10957074Eh
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	-781.28114045	Eh
Nuclear Repulsion	668.16397445	Eh
Electronic Energy	-1449.44511490	Eh
One Electron Energy	-2429.05142339	Eh
Two Electron Energy	979.60630849	Eh
Potential Energy	-1557.78164187	Eh
Kinetic Energy	776.50050142	Eh
Virial Ratio	2.00615665

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.07437	-18.21137	-1.13700
y	-0.85394	-0.11206	-0.96600
z	-0.81820	0.21057	-0.60763
μ [Debye]			4.09469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28114045	Eh
Dispersion correction	-0.00853779	Eh
Final Single Point Energy	-781.2120925	Eh
CPCM Dielectric	-0.10957074	Eh
Nuclear Repulsion	668.16397445	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF2_orca
B	-1.670542	-0.053702	-0.196658
F	-2.973609	-0.533295	-0.389267
F	-1.727696	1.361098	-0.159394
F	-1.195581	-0.507880	1.053388
O	-0.757896	-0.525033	-1.219939
H	-1.165396	-0.554819	-2.090077
H	0.514508	-2.763162	0.537164
H	0.015732	2.498101	0.416158
H	0.653389	0.010742	1.971818
O	2.897347	-0.821129	0.046115
H	2.584409	-0.151777	-0.596248
O	1.651703	1.037915	-1.620584
H	0.837686	0.507026	-1.596271
H	2.271860	-1.559333	-0.084416
H	1.497264	1.699101	-0.918940
O	0.950881	2.650106	0.591401
H	1.193103	1.912670	1.190234
O	0.829195	-2.700416	-0.370895
H	0.256855	-2.013202	-0.759890
O	1.529551	0.391269	2.100026
H	2.078577	-0.062386	1.422544

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.412261
B1	F3	1.416444
B1	F2	1.401817
B1	O5	1.449890
O5	H6	0.961293
H7	O18	0.963087
H8	O16	0.963493
H9	O20	0.963794
O10	H11	0.979077
O10	H14	0.976329
O12	H13	0.972141
O12	H15	0.976382
O16	H17	0.980349
O18	H19	0.975271
O20	H21	0.982962

Solvation input


CPCM Dielectric	-0.10972538Eh
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	-781.28100250	Eh
Nuclear Repulsion	667.86989307	Eh
Electronic Energy	-1449.15089557	Eh
One Electron Energy	-2428.47895276	Eh
Two Electron Energy	979.32805719	Eh
Potential Energy	-1557.80298359	Eh
Kinetic Energy	776.52198109	Eh
Virial Ratio	2.00612864

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.12808	-18.22997	-1.10189
y	-0.92060	-0.07188	-0.99248
z	-0.77773	0.18529	-0.59244
μ [Debye]			4.05905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2810025	Eh
Dispersion correction	-0.00851941	Eh
Final Single Point Energy	-781.21216081	Eh
CPCM Dielectric	-0.10972538	Eh
Nuclear Repulsion	667.86989307	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF2_orca
B	-1.673725	-0.050630	-0.198186
F	-2.979460	-0.524223	-0.390263
F	-1.724246	1.363996	-0.173500
F	-1.205535	-0.495923	1.055773
O	-0.761664	-0.536460	-1.214149
H	-1.162554	-0.563271	-2.088261
H	0.530402	-2.783221	0.536501
H	0.020130	2.506641	0.416814
H	0.650237	0.011074	1.970238
O	2.898813	-0.821564	0.042667
H	2.585250	-0.150140	-0.596713
O	1.647970	1.044030	-1.620169
H	0.836470	0.510303	-1.594146
H	2.272566	-1.559545	-0.087186
H	1.495049	1.704804	-0.917875
O	0.955911	2.651107	0.596691
H	1.191572	1.911698	1.195771
O	0.836267	-2.701983	-0.373319
H	0.253066	-2.016192	-0.749221
O	1.528546	0.386732	2.097344
H	2.076253	-0.065367	1.417450

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.410638
B1	F3	1.415743
B1	F2	1.402187
B1	O5	1.449161
O5	H6	0.962031
H7	O18	0.963289
H8	O16	0.963801
H9	O20	0.963692
O10	H11	0.978743
O10	H14	0.976557
O12	H13	0.971635
O12	H15	0.976332
O16	H17	0.980387
O18	H19	0.975569
O20	H21	0.983175

Solvation input


CPCM Dielectric	-0.10994480Eh
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	-781.28089425	Eh
Nuclear Repulsion	667.58369083	Eh
Electronic Energy	-1448.86458508	Eh
One Electron Energy	-2427.92677128	Eh
Two Electron Energy	979.06218620	Eh
Potential Energy	-1557.80761614	Eh
Kinetic Energy	776.52672189	Eh
Virial Ratio	2.00612236

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.15880	-18.25213	-1.09333
y	-0.97214	-0.02918	-1.00132
z	-0.74630	0.16786	-0.57843
μ [Debye]			4.04505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28089425	Eh
Dispersion correction	-0.00850711	Eh
Final Single Point Energy	-781.2121903	Eh
CPCM Dielectric	-0.1099448	Eh
Nuclear Repulsion	667.58369083	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF2_orca
B	-1.674381	-0.049621	-0.198729
F	-2.982411	-0.518842	-0.390665
F	-1.719322	1.365069	-0.182135
F	-1.210153	-0.489158	1.058036
O	-0.762953	-0.546006	-1.210975
H	-1.160355	-0.568881	-2.087284
H	0.539713	-2.794266	0.535331
H	0.023208	2.511395	0.419357
H	0.646869	0.010899	1.965292
O	2.898148	-0.821777	0.040969
H	2.585701	-0.149766	-0.597830
O	1.644668	1.048124	-1.617872
H	0.835288	0.511430	-1.591709
H	2.271170	-1.559102	-0.089718
H	1.491676	1.707045	-0.913709
O	0.959023	2.653781	0.599542
H	1.193799	1.911842	1.196053
O	0.840254	-2.701339	-0.374534
H	0.251618	-2.015562	-0.742027
O	1.525715	0.385131	2.093497
H	2.074029	-0.068549	1.415373

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.410021
B1	F3	1.415501
B1	F2	1.402837
B1	O5	1.449738
O5	H6	0.962481
H7	O18	0.962712
H8	O16	0.963582
H9	O20	0.963772
O10	H14	0.976642
O10	H11	0.978410
O12	H13	0.971504
O12	H15	0.976437
O16	H17	0.980520
O18	H19	0.975620
O20	H21	0.983019

Solvation input


CPCM Dielectric	-0.11003857Eh
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	-781.28091858	Eh
Nuclear Repulsion	667.59446893	Eh
Electronic Energy	-1448.87538751	Eh
One Electron Energy	-2427.95075592	Eh
Two Electron Energy	979.07536841	Eh
Potential Energy	-1557.80835868	Eh
Kinetic Energy	776.52744010	Eh
Virial Ratio	2.00612146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.16845	-18.25611	-1.08766
y	-1.00228	-0.00882	-1.01110
z	-0.73011	0.16014	-0.56997
μ [Debye]			4.04313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28091858	Eh
Dispersion correction	-0.00850758	Eh
Final Single Point Energy	-781.21220163	Eh
CPCM Dielectric	-0.11003857	Eh
Nuclear Repulsion	667.59446893	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF2_orca
B	-1.674381	-0.049621	-0.198729
F	-2.982411	-0.518842	-0.390665
F	-1.719322	1.365069	-0.182135
F	-1.210153	-0.489158	1.058036
O	-0.762953	-0.546006	-1.210975
H	-1.160355	-0.568881	-2.087284
H	0.539713	-2.794266	0.535331
H	0.023208	2.511395	0.419357
H	0.646869	0.010899	1.965292
O	2.898148	-0.821777	0.040969
H	2.585701	-0.149766	-0.597830
O	1.644668	1.048124	-1.617872
H	0.835288	0.511430	-1.591709
H	2.271170	-1.559102	-0.089718
H	1.491676	1.707045	-0.913709
O	0.959023	2.653781	0.599542
H	1.193799	1.911842	1.196053
O	0.840254	-2.701339	-0.374534
H	0.251618	-2.015562	-0.742027
O	1.525715	0.385131	2.093497
H	2.074029	-0.068549	1.415373

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F4	1.410021
B1	F3	1.415501
B1	F2	1.402837
B1	O5	1.449738
O5	H6	0.962481
H7	O18	0.962712
H8	O16	0.963582
H9	O20	0.963772
O10	H14	0.976642
O10	H11	0.978410
O12	H13	0.971504
O12	H15	0.976437
O16	H17	0.980520
O18	H19	0.975620
O20	H21	0.983019

Solvation input


CPCM Dielectric	-0.11003923Eh
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	-781.28092066	Eh
Nuclear Repulsion	667.59446893	Eh
Electronic Energy	-1448.87538960	Eh
One Electron Energy	-2427.95092301	Eh
Two Electron Energy	979.07553342	Eh
Potential Energy	-1557.80846757	Eh
Kinetic Energy	776.52754691	Eh
Virial Ratio	2.00612132

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.16845	-18.25610	-1.08766
y	-1.00228	-0.00875	-1.01103
z	-0.73011	0.16039	-0.56971
μ [Debye]			4.04278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28092066	Eh
Dispersion correction	-0.00850758	Eh
Final Single Point Energy	-781.21220372	Eh
CPCM Dielectric	-0.11003923	Eh
Nuclear Repulsion	667.59446893	Eh

Report data

This HTML file

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