/6H2O/6Agua-BF3/acidity/water CONF47

Title:	/6H2O/6Agua-BF3/acidity/water CONF47_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498541
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 CONF47_orca
B	-1.573086	0.207705	-0.191925
F	-1.245116	-0.858863	-1.023593
F	-0.892073	1.351257	-0.704789
F	-2.933005	0.472675	-0.269945
O	-1.137781	-0.074551	1.146889
H	-1.490029	0.579562	1.748406
H	1.753430	0.376490	0.395239
H	0.910768	1.926350	1.776626
H	2.119728	-1.457962	1.241953
O	1.273041	-2.132787	-1.496686
H	0.341869	-1.913203	-1.364297
O	1.817884	0.538377	-1.339358
H	0.926684	0.903952	-1.393380
H	1.616348	-2.364469	-0.613595
H	1.710517	-0.411749	-1.557535
O	0.338480	2.704849	1.698289
H	-0.169675	2.545000	0.896141
O	1.525556	0.121697	1.318458
H	0.554194	-0.046271	1.284695
O	2.530079	-2.320741	0.979944
H	3.412149	-2.092528	0.681837

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	1.387687
B1	O5	1.435821
B1	F2	1.391691
B1	F3	1.426366
O5	H6	0.955911
H7	O18	0.984469
H8	O16	0.969387
H9	O20	0.990669
O10	H14	0.975390
O10	H11	0.965829
O12	H15	0.980749
O12	H13	0.964780
O16	H17	0.962920
O18	H19	0.986356
O20	H21	0.958643

Solvation input


CPCM Dielectric	-0.10956106Eh
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	-781.27770098	Eh
Nuclear Repulsion	674.62950743	Eh
Electronic Energy	-1455.90720841	Eh
One Electron Energy	-2442.04435664	Eh
Two Electron Energy	986.13714823	Eh
Potential Energy	-1557.95593779	Eh
Kinetic Energy	776.67823681	Eh
Virial Ratio	2.00592197

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.94430	-16.42559	0.51871
y	-2.90236	2.57171	-0.33066
z	4.93541	-4.81235	0.12306
μ [Debye]			1.59453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27770098	Eh
Dispersion correction	-0.00871549	Eh
Final Single Point Energy	-781.2028663	Eh
CPCM Dielectric	-0.10956106	Eh
Nuclear Repulsion	674.62950743	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF47_orca
B	-1.601701	0.207343	-0.205733
F	-1.297513	-0.879211	-1.035141
F	-0.930300	1.352744	-0.740497
F	-2.969583	0.467753	-0.266809
O	-1.159868	-0.099941	1.130578
H	-1.484614	0.559144	1.752872
H	1.748403	0.351930	0.400592
H	0.904717	1.950805	1.775508
H	2.157280	-1.454359	1.230422
O	1.268731	-2.156900	-1.520390
H	0.346596	-1.927757	-1.345719
O	1.844489	0.552094	-1.362412
H	0.952625	0.920595	-1.397901
H	1.659778	-2.332151	-0.637959
H	1.714026	-0.410036	-1.522625
O	0.368867	2.755495	1.704269
H	-0.168481	2.588718	0.923711
O	1.536183	0.127685	1.337610
H	0.562388	-0.031693	1.319020
O	2.523613	-2.340980	0.990929
H	3.414343	-2.146434	0.683015

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	1.393788
B1	O5	1.440613
B1	F2	1.400374
B1	F3	1.431326
O5	H6	0.962862
H7	O18	0.986573
H8	O16	0.969400
H9	O20	0.988764
O10	H14	0.980977
O10	H11	0.966100
O12	H15	0.984064
O12	H13	0.965647
O16	H17	0.962200
O18	H19	0.986926
O20	H21	0.962320

Solvation input


CPCM Dielectric	-0.11272111Eh
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	-781.27773279	Eh
Nuclear Repulsion	667.84661202	Eh
Electronic Energy	-1449.12434481	Eh
One Electron Energy	-2428.30076495	Eh
Two Electron Energy	979.17642014	Eh
Potential Energy	-1557.83599511	Eh
Kinetic Energy	776.55826232	Eh
Virial Ratio	2.00607742

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.27837	-16.63207	0.64630
y	-2.84132	2.54790	-0.29342
z	5.11832	-4.84726	0.27106
μ [Debye]			1.93121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27773279	Eh
Dispersion correction	-0.00857635	Eh
Final Single Point Energy	-781.20612216	Eh
CPCM Dielectric	-0.11272111	Eh
Nuclear Repulsion	667.84661202	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF47_orca
B	-1.645812	0.192017	-0.219850
F	-1.368071	-0.921238	-1.040313
F	-0.978436	1.327668	-0.783837
F	-3.020211	0.460342	-0.260164
O	-1.185511	-0.120304	1.112436
H	-1.470022	0.550441	1.749128
H	1.757218	0.365060	0.436645
H	0.926978	2.006721	1.760962
H	2.189834	-1.470353	1.225163
O	1.281875	-2.156838	-1.531143
H	0.358935	-1.948906	-1.336198
O	1.871603	0.561636	-1.358083
H	0.989508	0.951671	-1.406981
H	1.687598	-2.324444	-0.654720
H	1.714164	-0.390772	-1.531132
O	0.391215	2.812841	1.726219
H	-0.161925	2.656351	0.955282
O	1.542429	0.128127	1.366732
H	0.573864	-0.043383	1.326538
O	2.513622	-2.371228	0.981958
H	3.421143	-2.210491	0.694643

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	1.400927
B1	O5	1.443748
B1	F2	1.410545
B1	F3	1.432891
O5	H6	0.967586
H7	O18	0.983531
H8	O16	0.968545
H9	O20	0.987706
O10	H14	0.980214
O10	H11	0.965949
O12	H15	0.980721
O12	H13	0.965717
O16	H17	0.961664
O18	H19	0.984454
O20	H21	0.965391

Solvation input


CPCM Dielectric	-0.11453059Eh
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	-781.27567957	Eh
Nuclear Repulsion	660.98621650	Eh
Electronic Energy	-1442.26189606	Eh
One Electron Energy	-2414.62685136	Eh
Two Electron Energy	972.36495530	Eh
Potential Energy	-1557.76685212	Eh
Kinetic Energy	776.49117255	Eh
Virial Ratio	2.00616170

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.75532	-16.90451	0.85080
y	-2.64314	2.41323	-0.22991
z	5.22877	-4.91460	0.31417
μ [Debye]			2.37822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27567957	Eh
Dispersion correction	-0.00839984	Eh
Final Single Point Energy	-781.20760585	Eh
CPCM Dielectric	-0.11453059	Eh
Nuclear Repulsion	660.9862165	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF47_orca
B	-1.685750	0.168245	-0.229470
F	-1.425524	-0.969118	-1.032628
F	-1.025625	1.287990	-0.827085
F	-3.064061	0.441645	-0.252876
O	-1.202308	-0.120648	1.099766
H	-1.457338	0.562719	1.733699
H	1.771964	0.372858	0.461815
H	0.934460	2.040512	1.765841
H	2.187485	-1.508770	1.214215
O	1.298236	-2.144472	-1.539128
H	0.370389	-1.967237	-1.342267
O	1.889916	0.586489	-1.355680
H	1.008329	0.972179	-1.418767
H	1.700492	-2.324419	-0.666662
H	1.735411	-0.365427	-1.522647
O	0.427063	2.866128	1.738204
H	-0.153624	2.719708	0.984063
O	1.557335	0.129081	1.387202
H	0.591263	-0.039288	1.341545
O	2.508200	-2.403796	0.966803
H	3.423708	-2.249354	0.707265

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	1.405360
B1	O5	1.443622
B1	F2	1.416466
B1	F3	1.430642
O5	H6	0.966386
H7	O18	0.980731
H8	O16	0.969462
H9	O20	0.982417
O10	H14	0.977439
O10	H11	0.964918
O12	H15	0.978721
O12	H13	0.964330
O16	H17	0.962998
O18	H19	0.981696
O20	H21	0.964037

Solvation input


CPCM Dielectric	-0.11607569Eh
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	-781.27361536	Eh
Nuclear Repulsion	655.68927118	Eh
Electronic Energy	-1436.96288654	Eh
One Electron Energy	-2404.05477293	Eh
Two Electron Energy	967.09188638	Eh
Potential Energy	-1557.75724099	Eh
Kinetic Energy	776.48362562	Eh
Virial Ratio	2.00616882

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.12466	-17.17670	0.94796
y	-2.40890	2.18170	-0.22720
z	5.32286	-4.95030	0.37257
μ [Debye]			2.65257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27361536	Eh
Dispersion correction	-0.00825081	Eh
Final Single Point Energy	-781.20819114	Eh
CPCM Dielectric	-0.11607569	Eh
Nuclear Repulsion	655.68927118	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF47_orca
B	-1.711602	0.148046	-0.233463
F	-1.457250	-1.004994	-1.016657
F	-1.060801	1.253355	-0.859301
F	-3.091659	0.417415	-0.248606
O	-1.214008	-0.108692	1.095540
H	-1.454816	0.587088	1.715985
H	1.785365	0.380884	0.478053
H	0.951464	2.070565	1.769827
H	2.196164	-1.530738	1.220465
O	1.308695	-2.132829	-1.551526
H	0.378498	-1.974326	-1.351676
O	1.899330	0.604041	-1.351529
H	1.019362	0.991219	-1.420522
H	1.712330	-2.325680	-0.681758
H	1.743851	-0.347121	-1.518546
O	0.433160	2.885564	1.755579
H	-0.136152	2.761046	0.993147
O	1.565138	0.135512	1.400021
H	0.602735	-0.036874	1.348815
O	2.497608	-2.426304	0.954005
H	3.422618	-2.292082	0.715294

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	1.406181
B1	O5	1.442138
B1	F2	1.416894
B1	F3	1.427208
O5	H6	0.962835
H7	O18	0.979149
H8	O16	0.965953
H9	O20	0.981788
O10	H14	0.978064
O10	H11	0.964536
O12	H15	0.978150
O12	H13	0.963852
O16	H17	0.959648
O18	H19	0.979060
O20	H21	0.964698

Solvation input


CPCM Dielectric	-0.11671957Eh
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	-781.27245650	Eh
Nuclear Repulsion	652.91107647	Eh
Electronic Energy	-1434.18353296	Eh
One Electron Energy	-2398.57433918	Eh
Two Electron Energy	964.39080622	Eh
Potential Energy	-1557.77734680	Eh
Kinetic Energy	776.50489031	Eh
Virial Ratio	2.00613978

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.40409	-17.32708	1.07701
y	-2.19052	1.98162	-0.20890
z	5.35446	-4.97054	0.38392
μ [Debye]			2.95437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2724565	Eh
Dispersion correction	-0.00815509	Eh
Final Single Point Energy	-781.20843224	Eh
CPCM Dielectric	-0.11671957	Eh
Nuclear Repulsion	652.91107647	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF47_orca
B	-1.720400	0.136105	-0.234783
F	-1.464199	-1.023528	-1.002220
F	-1.076448	1.232322	-0.876458
F	-3.100975	0.397694	-0.248144
O	-1.218470	-0.096212	1.095712
H	-1.453789	0.612298	1.701751
H	1.792786	0.387323	0.483170
H	0.946532	2.070338	1.778227
H	2.194053	-1.548847	1.221502
O	1.316686	-2.124621	-1.556398
H	0.385065	-1.972568	-1.363402
O	1.900239	0.610905	-1.347833
H	1.022071	1.002220	-1.416264
H	1.714803	-2.324220	-0.684429
H	1.742256	-0.338943	-1.520442
O	0.451616	2.900860	1.754297
H	-0.139531	2.780548	1.004385
O	1.571794	0.138105	1.403472
H	0.610317	-0.032684	1.355075
O	2.495847	-2.440591	0.950399
H	3.419790	-2.311361	0.715493

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	1.405203
B1	O5	1.440875
B1	F2	1.413983
B1	F3	1.424118
O5	H6	0.961584
H7	O18	0.978725
H8	O16	0.967099
H9	O20	0.979686
O10	H14	0.979115
O10	H11	0.963476
O12	H15	0.978245
O12	H13	0.963841
O16	H17	0.962444
O18	H19	0.977727
O20	H21	0.962056

Solvation input


CPCM Dielectric	-0.11708874Eh
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	-781.27218047	Eh
Nuclear Repulsion	652.02876983	Eh
Electronic Energy	-1433.30095030	Eh
One Electron Energy	-2396.81973660	Eh
Two Electron Energy	963.51878630	Eh
Potential Energy	-1557.79224312	Eh
Kinetic Energy	776.52006265	Eh
Virial Ratio	2.00611976

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.46243	-17.39355	1.06888
y	-2.06029	1.84911	-0.21119
z	5.36667	-4.97595	0.39072
μ [Debye]			2.94209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27218047	Eh
Dispersion correction	-0.00811937	Eh
Final Single Point Energy	-781.20854133	Eh
CPCM Dielectric	-0.11708874	Eh
Nuclear Repulsion	652.02876983	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF47_orca
B	-1.717654	0.133776	-0.233852
F	-1.457619	-1.026406	-0.994249
F	-1.076150	1.227871	-0.878706
F	-3.098391	0.390314	-0.249009
O	-1.217668	-0.089678	1.098468
H	-1.451233	0.628043	1.695884
H	1.794822	0.386918	0.480461
H	0.944716	2.067308	1.778642
H	2.196523	-1.549252	1.222445
O	1.318418	-2.118113	-1.558700
H	0.385436	-1.968624	-1.368810
O	1.894514	0.613251	-1.346081
H	1.014518	1.000229	-1.412564
H	1.714039	-2.323347	-0.686582
H	1.742359	-0.337887	-1.518906
O	0.445991	2.894754	1.756025
H	-0.139608	2.779901	1.002785
O	1.573675	0.142317	1.402483
H	0.612463	-0.031013	1.356147
O	2.491443	-2.442462	0.947605
H	3.419448	-2.322750	0.719618

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	1.404449
B1	O5	1.440484
B1	F2	1.411327
B1	F3	1.422817
O5	H6	0.962591
H7	O18	0.979214
H8	O16	0.966388
H9	O20	0.979969
O10	H14	0.979401
O10	H11	0.963774
O12	H15	0.978613
O12	H13	0.963621
O16	H17	0.960983
O18	H19	0.977813
O20	H21	0.963069

Solvation input


CPCM Dielectric	-0.11696904Eh
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	-781.27252693	Eh
Nuclear Repulsion	652.62527880	Eh
Electronic Energy	-1433.89780573	Eh
One Electron Energy	-2398.03713610	Eh
Two Electron Energy	964.13933037	Eh
Potential Energy	-1557.80378144	Eh
Kinetic Energy	776.53125452	Eh
Virial Ratio	2.00610571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.44954	-17.36363	1.08590
y	-2.03520	1.81145	-0.22374
z	5.35201	-4.97250	0.37951
μ [Debye]			2.97865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27252693	Eh
Dispersion correction	-0.00812997	Eh
Final Single Point Energy	-781.20859234	Eh
CPCM Dielectric	-0.11696904	Eh
Nuclear Repulsion	652.6252788	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF47_orca
B	-1.711443	0.135430	-0.233239
F	-1.448274	-1.024642	-0.990525
F	-1.071037	1.230266	-0.878199
F	-3.092647	0.389235	-0.250846
O	-1.214303	-0.085521	1.101038
H	-1.447594	0.637328	1.693275
H	1.793364	0.387231	0.477008
H	0.939701	2.059138	1.776339
H	2.195432	-1.549157	1.221890
O	1.318657	-2.115758	-1.559094
H	0.385539	-1.964000	-1.369608
O	1.888669	0.611110	-1.344015
H	1.007972	0.997491	-1.408417
H	1.714776	-2.320163	-0.686681
H	1.737532	-0.340655	-1.517831
O	0.445479	2.889676	1.751813
H	-0.147779	2.771113	1.005049
O	1.574401	0.143578	1.400369
H	0.612985	-0.030822	1.355921
O	2.490726	-2.442306	0.948998
H	3.417883	-2.323424	0.719858

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	1.404440
B1	O5	1.440924
B1	F2	1.410144
B1	F3	1.422940
O5	H6	0.963161
H7	O18	0.979748
H8	O16	0.966773
H9	O20	0.979481
O10	H14	0.979692
O10	H11	0.964181
O12	H15	0.979240
O12	H13	0.963880
O16	H17	0.961077
O18	H19	0.978116
O20	H21	0.962423

Solvation input


CPCM Dielectric	-0.11688990Eh
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	-781.27292374	Eh
Nuclear Repulsion	653.35698278	Eh
Electronic Energy	-1434.62990653	Eh
One Electron Energy	-2399.48186552	Eh
Two Electron Energy	964.85195899	Eh
Potential Energy	-1557.80245498	Eh
Kinetic Energy	776.52953123	Eh
Virial Ratio	2.00610845

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.38881	-17.32507	1.06374
y	-2.04763	1.81368	-0.23396
z	5.34562	-4.97236	0.37326
μ [Debye]			2.92650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27292374	Eh
Dispersion correction	-0.00815351	Eh
Final Single Point Energy	-781.20860422	Eh
CPCM Dielectric	-0.1168899	Eh
Nuclear Repulsion	653.35698278	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF47_orca
B	-1.711443	0.135430	-0.233239
F	-1.448274	-1.024642	-0.990525
F	-1.071037	1.230266	-0.878199
F	-3.092647	0.389235	-0.250846
O	-1.214303	-0.085521	1.101038
H	-1.447594	0.637328	1.693275
H	1.793364	0.387231	0.477008
H	0.939701	2.059138	1.776339
H	2.195432	-1.549157	1.221890
O	1.318657	-2.115758	-1.559094
H	0.385539	-1.964000	-1.369608
O	1.888669	0.611110	-1.344015
H	1.007972	0.997491	-1.408417
H	1.714776	-2.320163	-0.686681
H	1.737532	-0.340655	-1.517831
O	0.445479	2.889676	1.751813
H	-0.147779	2.771113	1.005049
O	1.574401	0.143578	1.400369
H	0.612985	-0.030822	1.355921
O	2.490726	-2.442306	0.948998
H	3.417883	-2.323424	0.719858

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	1.404440
B1	O5	1.440924
B1	F2	1.410144
B1	F3	1.422940
O5	H6	0.963161
H7	O18	0.979748
H8	O16	0.966773
H9	O20	0.979481
O10	H14	0.979692
O10	H11	0.964181
O12	H15	0.979240
O12	H13	0.963880
O16	H17	0.961077
O18	H19	0.978116
O20	H21	0.962423

Solvation input


CPCM Dielectric	-0.11689047Eh
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	-781.27291921	Eh
Nuclear Repulsion	653.35698278	Eh
Electronic Energy	-1434.62990199	Eh
One Electron Energy	-2399.48148279	Eh
Two Electron Energy	964.85158081	Eh
Potential Energy	-1557.80228957	Eh
Kinetic Energy	776.52937036	Eh
Virial Ratio	2.00610865

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.38881	-17.32517	1.06364
y	-2.04763	1.81337	-0.23426
z	5.34562	-4.97267	0.37295
μ [Debye]			2.92616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27291921	Eh
Dispersion correction	-0.00815351	Eh
Final Single Point Energy	-781.20859968	Eh
CPCM Dielectric	-0.11689047	Eh
Nuclear Repulsion	653.35698278	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