/6H2O/6Agua-BF3/basicity/water CONF34

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF34_orca
B	0.225133	-0.005355	-0.822142
F	0.100186	-0.916306	0.245174
F	-0.986902	-0.020129	-1.556104
F	0.454138	1.269639	-0.316247
O	1.337008	-0.363554	-1.702202
H	-2.443252	0.474910	-0.653419
H	2.538951	-0.696663	-1.123578
H	1.909726	-2.019876	1.561729
H	-1.141374	3.041512	0.259561
H	-2.018994	0.055122	2.748142
O	3.466208	-0.998851	-0.667681
H	3.982633	-0.205247	-0.458785
O	-3.006334	0.841606	0.062138
H	-2.661445	1.817930	0.196304
H	3.245634	-1.479155	0.226792
H	-2.752535	0.291226	0.912879
O	-2.096879	3.161389	0.342350
H	-2.346480	3.673117	-0.437129
O	2.861831	-2.155769	1.477493
H	2.964926	-3.108283	1.360125
O	-2.289339	-0.534283	2.033269
H	-1.461634	-0.902114	1.693653
H	1.110896	-1.068700	-2.323893

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	F2	1.408761
B1	F4	1.390677
B1	O5	1.462559
B1	F3	1.417021
O5	H23	0.966880
H6	O13	0.981605
H7	O11	1.076552
H8	O19	0.965436
H9	O17	0.966548
H10	O21	0.965157
O11	H12	0.969608
O11	H15	1.038955
O13	H14	1.044106
O13	H16	1.044554
O17	H18	0.965274
O19	H20	0.965239
O21	H22	0.967334

Solvation input


CPCM Dielectric	-0.14495976Eh
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	-782.16679956	Eh
Nuclear Repulsion	674.72410240	Eh
Electronic Energy	-1456.89090196	Eh
One Electron Energy	-2413.82420517	Eh
Two Electron Energy	956.93330322	Eh
Potential Energy	-1559.36991505	Eh
Kinetic Energy	777.20311549	Eh
Virial Ratio	2.00638660

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.12862	0.29314	1.42176
y	-0.68862	0.30805	-0.38056
z	6.41754	-5.44122	0.97632
μ [Debye]			4.48930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16679956	Eh
Dispersion correction	-0.00803777	Eh
Final Single Point Energy	-782.10118694	Eh
CPCM Dielectric	-0.14495976	Eh
Nuclear Repulsion	674.7241024	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF34_orca
B	0.226357	-0.007520	-0.825939
F	0.102146	-0.915510	0.243950
F	-0.986574	-0.024966	-1.558880
F	0.455562	1.268973	-0.323302
O	1.338223	-0.367738	-1.705346
H	-2.441889	0.475813	-0.654207
H	2.542028	-0.698945	-1.125153
H	1.911968	-2.020736	1.562172
H	-1.144123	3.048440	0.265065
H	-2.023280	0.056642	2.749727
O	3.468494	-0.996861	-0.667153
H	3.979549	-0.201113	-0.455394
O	-3.005158	0.842799	0.061304
H	-2.661285	1.818936	0.197796
H	3.247674	-1.479972	0.225737
H	-2.753943	0.291638	0.911940
O	-2.099879	3.163778	0.344752
H	-2.348571	3.677437	-0.433962
O	2.863917	-2.157088	1.476477
H	2.965729	-3.109391	1.357698
O	-2.293019	-0.532766	2.034441
H	-1.465312	-0.903610	1.698538
H	1.113501	-1.076075	-2.321837

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	F2	1.408736
B1	F4	1.390904
B1	O5	1.462655
B1	F3	1.417289
O5	H23	0.965558
H6	O13	0.981787
H7	O11	1.075573
H8	O19	0.965475
H9	O17	0.965983
H10	O21	0.965295
O11	H12	0.969141
O11	H15	1.038947
O13	H14	1.043898
O13	H16	1.044255
O17	H18	0.965447
O19	H20	0.965067
O21	H22	0.967189

Solvation input


CPCM Dielectric	-0.14507622Eh
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	-782.16671894	Eh
Nuclear Repulsion	674.40645583	Eh
Electronic Energy	-1456.57317477	Eh
One Electron Energy	-2413.20720369	Eh
Two Electron Energy	956.63402892	Eh
Potential Energy	-1559.37351466	Eh
Kinetic Energy	777.20679572	Eh
Virial Ratio	2.00638173

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.11560	0.30076	1.41636
y	-0.67358	0.29704	-0.37654
z	6.45775	-5.45784	0.99990
μ [Debye]			4.50958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16671894	Eh
Dispersion correction	-0.00802849	Eh
Final Single Point Energy	-782.10125262	Eh
CPCM Dielectric	-0.14507622	Eh
Nuclear Repulsion	674.40645583	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF34_orca
B	0.231714	-0.015400	-0.840135
F	0.109484	-0.914659	0.237002
F	-0.983860	-0.038412	-1.569884
F	0.462638	1.265659	-0.348167
O	1.342670	-0.382959	-1.718143
H	-2.435635	0.475711	-0.655863
H	2.552180	-0.705889	-1.125603
H	1.920858	-2.026824	1.561638
H	-1.156145	3.069717	0.282340
H	-2.042764	0.061327	2.758465
O	3.476119	-0.992384	-0.664438
H	3.975191	-0.190147	-0.450998
O	-2.999010	0.846138	0.058040
H	-2.663932	1.825073	0.192217
H	3.255238	-1.475462	0.228386
H	-2.750957	0.301126	0.912428
O	-2.112850	3.172707	0.356144
H	-2.360350	3.694821	-0.417662
O	2.872626	-2.163287	1.473555
H	2.972094	-3.114750	1.347816
O	-2.311084	-0.527013	2.041515
H	-1.483872	-0.908965	1.718159
H	1.121804	-1.103966	-2.318413

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	F2	1.408485
B1	F4	1.391571
B1	O5	1.462949
B1	F3	1.417986
O5	H23	0.963824
H6	O13	0.981970
H7	O11	1.071642
H8	O19	0.965527
H9	O17	0.965059
H10	O21	0.965483
O11	H12	0.968614
O11	H15	1.038888
O13	H14	1.043357
O13	H16	1.043335
O17	H18	0.965730
O19	H20	0.964876
O21	H22	0.966812

Solvation input


CPCM Dielectric	-0.14574510Eh
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	-782.16629584	Eh
Nuclear Repulsion	673.11057350	Eh
Electronic Energy	-1455.27686934	Eh
One Electron Energy	-2410.68336102	Eh
Two Electron Energy	955.40649168	Eh
Potential Energy	-1559.37585318	Eh
Kinetic Energy	777.20955734	Eh
Virial Ratio	2.00637761

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.06363	0.34227	1.40590
y	-0.61438	0.25961	-0.35477
z	6.60294	-5.52454	1.07839
μ [Debye]			4.59310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16629584	Eh
Dispersion correction	-0.00799183	Eh
Final Single Point Energy	-782.10136412	Eh
CPCM Dielectric	-0.1457451	Eh
Nuclear Repulsion	673.1105735	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF34_orca
B	0.240206	-0.024011	-0.857613
F	0.121099	-0.909490	0.230681
F	-0.979345	-0.053766	-1.581807
F	0.473498	1.264043	-0.383277
O	1.347679	-0.403161	-1.735211
H	-2.423317	0.480994	-0.659532
H	2.567345	-0.714219	-1.128994
H	1.933049	-2.033974	1.558836
H	-1.171461	3.100194	0.304203
H	-2.070245	0.074012	2.768040
O	3.487561	-0.985615	-0.662393
H	3.968262	-0.174104	-0.439194
O	-2.989714	0.851680	0.051349
H	-2.657836	1.829359	0.197209
H	3.266437	-1.478821	0.225361
H	-2.758286	0.300729	0.905939
O	-2.130542	3.185974	0.370583
H	-2.379201	3.713961	-0.398840
O	2.884618	-2.170379	1.467998
H	2.982261	-3.121331	1.336356
O	-2.337583	-0.517062	2.052932
H	-1.512088	-0.918981	1.749133
H	1.129803	-1.143877	-2.313394

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	F2	1.408064
B1	F4	1.392301
B1	O5	1.463021
B1	F3	1.418678
O5	H23	0.964586
H6	O13	0.981614
H7	O11	1.066850
H8	O19	0.965578
H9	O17	0.965195
H10	O21	0.965514
O11	H12	0.969248
O11	H15	1.039353
O13	H14	1.042724
O13	H16	1.042799
O17	H18	0.965719
O19	H20	0.964973
O21	H22	0.967096

Solvation input


CPCM Dielectric	-0.14660427Eh
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	-782.16575612	Eh
Nuclear Repulsion	671.34888690	Eh
Electronic Energy	-1453.51464302	Eh
One Electron Energy	-2407.26397987	Eh
Two Electron Energy	953.74933684	Eh
Potential Energy	-1559.36830406	Eh
Kinetic Energy	777.20254794	Eh
Virial Ratio	2.00638599

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.98156	0.40742	1.38898
y	-0.57683	0.21676	-0.36007
z	6.79031	-5.60167	1.18864
μ [Debye]			4.73606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16575612	Eh
Dispersion correction	-0.00794276	Eh
Final Single Point Energy	-782.1014778	Eh
CPCM Dielectric	-0.14660427	Eh
Nuclear Repulsion	671.3488869	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF34_orca
B	0.241416	-0.023012	-0.857095
F	0.121789	-0.904233	0.234272
F	-0.978864	-0.052614	-1.579931
F	0.475783	1.266317	-0.387706
O	1.346852	-0.405499	-1.735300
H	-2.419027	0.480385	-0.659542
H	2.569806	-0.715042	-1.131937
H	1.934368	-2.035100	1.557047
H	-1.172245	3.102803	0.306449
H	-2.075676	0.074814	2.768419
O	3.488989	-0.985121	-0.662844
H	3.967645	-0.172781	-0.437530
O	-2.987564	0.850480	0.049568
H	-2.658334	1.829707	0.191642
H	3.266871	-1.480246	0.224068
H	-2.754568	0.303417	0.906049
O	-2.132124	3.185597	0.371782
H	-2.382152	3.714204	-0.396508
O	2.885923	-2.171381	1.465987
H	2.984496	-3.122351	1.334313
O	-2.341875	-0.517143	2.053781
H	-1.516736	-0.921995	1.753726
H	1.127434	-1.149051	-2.310351

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	F2	1.407815
B1	F4	1.391985
B1	O5	1.462713
B1	F3	1.418609
O5	H23	0.965245
H6	O13	0.981347
H7	O11	1.066718
H8	O19	0.965568
H9	O17	0.965656
H10	O21	0.965392
O11	H12	0.969420
O11	H15	1.039759
O13	H14	1.042815
O13	H16	1.042653
O17	H18	0.965510
O19	H20	0.965090
O21	H22	0.966847

Solvation input


CPCM Dielectric	-0.14668547Eh
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	-782.16566661	Eh
Nuclear Repulsion	671.32655948	Eh
Electronic Energy	-1453.49222608	Eh
One Electron Energy	-2407.22492200	Eh
Two Electron Energy	953.73269592	Eh
Potential Energy	-1559.36575144	Eh
Kinetic Energy	777.20008483	Eh
Virial Ratio	2.00638906

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.97244	0.41877	1.39120
y	-0.59542	0.22962	-0.36581
z	6.79012	-5.59563	1.19448
μ [Debye]			4.75259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16566661	Eh
Dispersion correction	-0.00794093	Eh
Final Single Point Energy	-782.10139272	Eh
CPCM Dielectric	-0.14668547	Eh
Nuclear Repulsion	671.32655948	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF34_orca
B	0.236887	-0.013256	-0.840591
F	0.114198	-0.898851	0.245970
F	-0.981847	-0.035962	-1.565403
F	0.471158	1.271898	-0.364656
O	1.340584	-0.392213	-1.720659
H	-2.416362	0.479195	-0.657615
H	2.559933	-0.708515	-1.129745
H	1.929873	-2.031597	1.554999
H	-1.161490	3.084405	0.289384
H	-2.067879	0.070903	2.760030
O	3.481715	-0.991636	-0.666385
H	3.975750	-0.186791	-0.449738
O	-2.989067	0.845052	0.050351
H	-2.656000	1.824513	0.187821
H	3.260283	-1.478207	0.226169
H	-2.750085	0.299298	0.906715
O	-2.120605	3.175691	0.361190
H	-2.375832	3.695080	-0.410991
O	2.881355	-2.168881	1.465302
H	2.982427	-3.120227	1.336807
O	-2.332216	-0.524191	2.047672
H	-1.506380	-0.918178	1.739483
H	1.115772	-1.125378	-2.307740

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	F2	1.407106
B1	F4	1.390330
B1	O5	1.461600
B1	F3	1.418161
O5	H23	0.965782
H6	O13	0.981355
H7	O11	1.069833
H8	O19	0.965510
H9	O17	0.966122
H10	O21	0.965124
O11	H12	0.968908
O11	H15	1.040402
O13	H14	1.043636
O13	H16	1.043225
O17	H18	0.964971
O19	H20	0.965290
O21	H22	0.965511

Solvation input


CPCM Dielectric	-0.14612386Eh
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	-782.16622278	Eh
Nuclear Repulsion	672.75627945	Eh
Electronic Energy	-1454.92250223	Eh
One Electron Energy	-2410.00613305	Eh
Two Electron Energy	955.08363082	Eh
Potential Energy	-1559.38007044	Eh
Kinetic Energy	777.21384766	Eh
Virial Ratio	2.00637196

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.02153	0.39387	1.41540
y	-0.67092	0.28752	-0.38340
z	6.62760	-5.50880	1.11879
μ [Debye]			4.68826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16622278	Eh
Dispersion correction	-0.00797862	Eh
Final Single Point Energy	-782.10140669	Eh
CPCM Dielectric	-0.14612386	Eh
Nuclear Repulsion	672.75627945	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF34_orca
B	0.239733	-0.014139	-0.845216
F	0.119401	-0.895127	0.245177
F	-0.980835	-0.040454	-1.567932
F	0.475020	1.273487	-0.375359
O	1.341937	-0.397510	-1.725329
H	-2.410621	0.480451	-0.658837
H	2.562986	-0.710414	-1.128452
H	1.934502	-2.034087	1.553817
H	-1.166022	3.093197	0.294572
H	-2.077787	0.075512	2.763004
O	3.484712	-0.990220	-0.666661
H	3.974470	-0.183206	-0.447907
O	-2.985792	0.846415	0.047522
H	-2.653414	1.825234	0.190467
H	3.264412	-1.479702	0.224950
H	-2.754099	0.297880	0.904022
O	-2.125511	3.179247	0.364680
H	-2.381423	3.700399	-0.406302
O	2.885846	-2.171575	1.462545
H	2.985946	-3.122694	1.332081
O	-2.342184	-0.520854	2.051627
H	-1.516945	-0.922836	1.750670
H	1.117847	-1.136856	-2.304781

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	F2	1.406974
B1	F4	1.390721
B1	O5	1.461652
B1	F3	1.418731
O5	H23	0.965719
H6	O13	0.981679
H7	O11	1.068233
H8	O19	0.965551
H9	O17	0.965888
H10	O21	0.965202
O11	H12	0.969014
O11	H15	1.040718
O13	H14	1.043549
O13	H16	1.043151
O17	H18	0.965144
O19	H20	0.965230
O21	H22	0.966015

Solvation input


CPCM Dielectric	-0.14635159Eh
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	-782.16608022	Eh
Nuclear Repulsion	672.22416958	Eh
Electronic Energy	-1454.39024980	Eh
One Electron Energy	-2408.97345262	Eh
Two Electron Energy	954.58320282	Eh
Potential Energy	-1559.37803933	Eh
Kinetic Energy	777.21195911	Eh
Virial Ratio	2.00637422

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.99217	0.41732	1.40949
y	-0.67406	0.28265	-0.39141
z	6.68143	-5.52669	1.15474
μ [Debye]			4.73708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16608022	Eh
Dispersion correction	-0.00796422	Eh
Final Single Point Energy	-782.10145228	Eh
CPCM Dielectric	-0.14635159	Eh
Nuclear Repulsion	672.22416958	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF34_orca
B	0.243067	-0.011761	-0.846372
F	0.124177	-0.889494	0.246681
F	-0.979777	-0.039918	-1.567437
F	0.481437	1.277738	-0.381300
O	1.343085	-0.400303	-1.727423
H	-2.403287	0.478158	-0.658857
H	2.567642	-0.713664	-1.131672
H	1.938392	-2.037420	1.551430
H	-1.170700	3.097474	0.295322
H	-2.091214	0.077143	2.768914
O	3.488378	-0.990524	-0.669156
H	3.974755	-0.182040	-0.445848
O	-2.982648	0.845880	0.044420
H	-2.653991	1.825710	0.189674
H	3.268103	-1.487105	0.219394
H	-2.756839	0.298627	0.903139
O	-2.129936	3.181365	0.365314
H	-2.385256	3.705450	-0.404393
O	2.890005	-2.172307	1.459085
H	2.991749	-3.123342	1.330591
O	-2.354284	-0.518665	2.056384
H	-1.528334	-0.926832	1.762968
H	1.117654	-1.142025	-2.302511

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	F2	1.406881
B1	F4	1.391373
B1	O5	1.461935
B1	F3	1.419886
O5	H23	0.965244
H6	O13	0.982587
H7	O11	1.066924
H8	O19	0.965551
H9	O17	0.965438
H10	O21	0.965346
O11	H12	0.969575
O11	H15	1.041458
O13	H14	1.043638
O13	H16	1.043012
O17	H18	0.965558
O19	H20	0.965054
O21	H22	0.966895

Solvation input


CPCM Dielectric	-0.14644245Eh
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	-782.16595062	Eh
Nuclear Repulsion	671.73379479	Eh
Electronic Energy	-1453.89974540	Eh
One Electron Energy	-2408.02230841	Eh
Two Electron Energy	954.12256301	Eh
Potential Energy	-1559.36869539	Eh
Kinetic Energy	777.20274478	Eh
Virial Ratio	2.00638599

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.95850	0.44714	1.40564
y	-0.70786	0.29511	-0.41274
z	6.70439	-5.52370	1.18068
μ [Debye]			4.78249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16595062	Eh
Dispersion correction	-0.00795139	Eh
Final Single Point Energy	-782.10147689	Eh
CPCM Dielectric	-0.14644245	Eh
Nuclear Repulsion	671.73379479	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF34_orca
B	0.247980	-0.006895	-0.845692
F	0.130176	-0.874934	0.254789
F	-0.978534	-0.038337	-1.563001
F	0.489146	1.286565	-0.392293
O	1.343354	-0.403844	-1.728646
H	-2.389389	0.477014	-0.659185
H	2.572856	-0.717009	-1.133706
H	1.946071	-2.043252	1.548596
H	-1.175375	3.106107	0.297039
H	-2.111979	0.081491	2.774140
O	3.492358	-0.992686	-0.671582
H	3.979310	-0.183714	-0.451667
O	-2.976654	0.844063	0.038922
H	-2.651747	1.824452	0.188701
H	3.271795	-1.485636	0.219996
H	-2.760711	0.296541	0.899734
O	-2.135582	3.183084	0.365159
H	-2.392402	3.707701	-0.403742
O	2.897412	-2.178253	1.453031
H	2.998359	-3.128845	1.319868
O	-2.372575	-0.516678	2.062591
H	-1.546600	-0.933416	1.780624
H	1.114908	-1.151383	-2.295353

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	F2	1.406566
B1	F4	1.391679
B1	O5	1.461855
B1	F3	1.421217
O5	H23	0.965484
H6	O13	0.983340
H7	O11	1.065383
H8	O19	0.965613
H9	O17	0.965693
H10	O21	0.965411
O11	H12	0.969495
O11	H15	1.042381
O13	H14	1.043629
O13	H16	1.042789
O17	H18	0.965603
O19	H20	0.965167
O21	H22	0.967166

Solvation input


CPCM Dielectric	-0.14658878Eh
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	-782.16582235	Eh
Nuclear Repulsion	671.23627967	Eh
Electronic Energy	-1453.40210203	Eh
One Electron Energy	-2407.06009288	Eh
Two Electron Energy	953.65799085	Eh
Potential Energy	-1559.36605951	Eh
Kinetic Energy	777.20023716	Eh
Virial Ratio	2.00638907

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.91707	0.49275	1.40983
y	-0.77099	0.33122	-0.43976
z	6.71385	-5.50818	1.20567
μ [Debye]			4.84586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16582235	Eh
Dispersion correction	-0.00793742	Eh
Final Single Point Energy	-782.10148643	Eh
CPCM Dielectric	-0.14658878	Eh
Nuclear Repulsion	671.23627967	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF34_orca
B	0.247980	-0.006895	-0.845692
F	0.130176	-0.874934	0.254789
F	-0.978534	-0.038337	-1.563001
F	0.489146	1.286565	-0.392293
O	1.343354	-0.403844	-1.728646
H	-2.389389	0.477014	-0.659185
H	2.572856	-0.717009	-1.133706
H	1.946071	-2.043252	1.548596
H	-1.175375	3.106107	0.297039
H	-2.111979	0.081491	2.774140
O	3.492358	-0.992686	-0.671582
H	3.979310	-0.183714	-0.451667
O	-2.976654	0.844063	0.038922
H	-2.651747	1.824452	0.188701
H	3.271795	-1.485636	0.219996
H	-2.760711	0.296541	0.899734
O	-2.135582	3.183084	0.365159
H	-2.392402	3.707701	-0.403742
O	2.897412	-2.178253	1.453031
H	2.998359	-3.128845	1.319868
O	-2.372575	-0.516678	2.062591
H	-1.546600	-0.933416	1.780624
H	1.114908	-1.151383	-2.295353

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	F2	1.406566
B1	F4	1.391679
B1	O5	1.461855
B1	F3	1.421217
O5	H23	0.965484
H6	O13	0.983340
H7	O11	1.065383
H8	O19	0.965613
H9	O17	0.965693
H10	O21	0.965411
O11	H12	0.969495
O11	H15	1.042381
O13	H14	1.043629
O13	H16	1.042789
O17	H18	0.965603
O19	H20	0.965167
O21	H22	0.967166

Solvation input


CPCM Dielectric	-0.14658899Eh
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	-782.16580428	Eh
Nuclear Repulsion	671.23627967	Eh
Electronic Energy	-1453.40208396	Eh
One Electron Energy	-2407.05917098	Eh
Two Electron Energy	953.65708703	Eh
Potential Energy	-1559.36490442	Eh
Kinetic Energy	777.19910013	Eh
Virial Ratio	2.00639052

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.91707	0.49288	1.40996
y	-0.77099	0.33117	-0.43982
z	6.71385	-5.50814	1.20570
μ [Debye]			4.84620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16580428	Eh
Dispersion correction	-0.00793742	Eh
Final Single Point Energy	-782.10146836	Eh
CPCM Dielectric	-0.14658899	Eh
Nuclear Repulsion	671.23627967	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498254
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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 )
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