/6H2O/6Agua-BF3/basicity/water CONF64

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF64_orca
B	0.230868	-0.363634	-0.854268
F	1.102754	-1.373399	-1.330868
F	0.221893	-0.377938	0.553417
F	0.726414	0.873829	-1.294681
O	-1.127630	-0.616207	-1.294736
H	-2.160587	0.356430	-0.753906
H	2.815801	-1.601809	-0.680874
H	1.769354	-0.532757	1.757097
H	-1.664774	3.651135	-1.415870
H	-2.188633	0.169271	2.410194
O	3.588542	-1.589561	-0.080236
H	4.209029	-0.939431	-0.447164
O	-2.788078	1.060825	-0.351704
H	-2.296062	1.953497	-0.435180
H	3.179659	-1.189907	0.956310
H	-2.891689	0.859982	0.650284
O	-1.445954	3.230292	-0.574985
H	-0.547891	2.896009	-0.699652
O	2.691266	-0.753193	1.981658
H	2.645247	-1.455017	2.649913
O	-3.014884	0.584745	2.136062
H	-3.686272	-0.098665	2.252749
H	-1.197127	-0.675420	-2.253584

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	1.407786
B1	F4	1.403868
B1	F2	1.416671
B1	O5	1.450283
O5	H23	0.963185
H6	O13	1.025516
H7	O11	0.978798
H8	O19	0.974136
H9	O17	0.965442
H10	O21	0.964602
O11	H12	0.970726
O11	H15	1.183780
O13	H14	1.022698
O13	H16	1.027158
H15	O19	1.216793
O17	H18	0.966335
O19	H20	0.970175
O21	H22	0.965105

Solvation input


CPCM Dielectric	-0.14807986Eh
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	-782.16394413	Eh
Nuclear Repulsion	668.15189546	Eh
Electronic Energy	-1450.31583959	Eh
One Electron Energy	-2401.55294356	Eh
Two Electron Energy	951.23710397	Eh
Potential Energy	-1559.35683540	Eh
Kinetic Energy	777.19289127	Eh
Virial Ratio	2.00639616

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.28647	5.34340	1.05693
y	3.63276	-4.07982	-0.44706
z	7.10398	-5.52966	1.57432
μ [Debye]			4.95192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16394413	Eh
Dispersion correction	-0.00781771	Eh
Final Single Point Energy	-782.09937435	Eh
CPCM Dielectric	-0.14807986	Eh
Nuclear Repulsion	668.15189546	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF64_orca
B	0.231882	-0.359553	-0.852746
F	1.108806	-1.365234	-1.331850
F	0.221953	-0.379223	0.555783
F	0.724579	0.879243	-1.289556
O	-1.127076	-0.614361	-1.291581
H	-2.157263	0.357249	-0.751236
H	2.809332	-1.597405	-0.674469
H	1.768160	-0.533061	1.752587
H	-1.669972	3.647252	-1.417884
H	-2.185712	0.163033	2.406368
O	3.583583	-1.596507	-0.075917
H	4.212394	-0.958350	-0.447407
O	-2.786517	1.062591	-0.351503
H	-2.296225	1.955294	-0.437596
H	3.183606	-1.181117	0.957197
H	-2.890025	0.861797	0.649966
O	-1.446576	3.228581	-0.578024
H	-0.549556	2.895721	-0.706558
O	2.689569	-0.749764	1.981666
H	2.643060	-1.454865	2.644765
O	-3.012165	0.579481	2.134000
H	-3.682504	-0.103422	2.255143
H	-1.202152	-0.668351	-2.251099

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	1.408701
B1	F4	1.402914
B1	F2	1.417720
B1	O5	1.450610
O5	H23	0.963964
H6	O13	1.026282
H7	O11	0.978637
H8	O19	0.973875
H9	O17	0.964653
H10	O21	0.964696
O11	H12	0.969872
O11	H15	1.183155
O13	H14	1.022114
O13	H16	1.026632
H15	O19	1.216419
O17	H18	0.965382
O19	H20	0.969036
O21	H22	0.964565

Solvation input


CPCM Dielectric	-0.14797972Eh
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	-782.16416925	Eh
Nuclear Repulsion	668.49314506	Eh
Electronic Energy	-1450.65731431	Eh
One Electron Energy	-2402.20810815	Eh
Two Electron Energy	951.55079384	Eh
Potential Energy	-1559.37044317	Eh
Kinetic Energy	777.20627393	Eh
Virial Ratio	2.00637912

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.29645	5.34959	1.05313
y	3.60141	-4.05096	-0.44955
z	7.07851	-5.52917	1.54933
μ [Debye]			4.89692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16416925	Eh
Dispersion correction	-0.0078279	Eh
Final Single Point Energy	-782.09948416	Eh
CPCM Dielectric	-0.14797972	Eh
Nuclear Repulsion	668.49314506	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF64_orca
B	0.235599	-0.350949	-0.849090
F	1.118842	-1.352264	-1.331342
F	0.224952	-0.377153	0.560860
F	0.724637	0.888654	-1.282248
O	-1.124032	-0.609024	-1.285068
H	-2.151006	0.360662	-0.748971
H	2.800087	-1.596133	-0.671143
H	1.768976	-0.527543	1.743496
H	-1.679226	3.642007	-1.425198
H	-2.179987	0.150304	2.400981
O	3.575836	-1.609635	-0.074050
H	4.209434	-0.975534	-0.441447
O	-2.783643	1.065699	-0.350185
H	-2.295962	1.959265	-0.437189
H	3.176837	-1.197882	0.959630
H	-2.885909	0.860742	0.649771
O	-1.449272	3.227886	-0.585776
H	-0.553456	2.896334	-0.718949
O	2.689500	-0.743172	1.976923
H	2.639825	-1.441449	2.645204
O	-3.006892	0.568168	2.131657
H	-3.675289	-0.115004	2.257507
H	-1.208803	-0.655040	-2.245177

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	1.410234
B1	F4	1.401214
B1	F2	1.419619
B1	O5	1.450957
O5	H23	0.964942
H6	O13	1.027783
H7	O11	0.979024
H8	O19	0.973832
H9	O17	0.963849
H10	O21	0.964841
O11	H12	0.968768
O11	H15	1.182047
O13	H14	1.021696
O13	H16	1.025855
H15	O19	1.216200
O17	H18	0.964442
O19	H20	0.967811
O21	H22	0.964011

Solvation input


CPCM Dielectric	-0.14781833Eh
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	-782.16442231	Eh
Nuclear Repulsion	669.05142510	Eh
Electronic Energy	-1451.21584741	Eh
One Electron Energy	-2403.27299960	Eh
Two Electron Energy	952.05715219	Eh
Potential Energy	-1559.37815277	Eh
Kinetic Energy	777.21373046	Eh
Virial Ratio	2.00636979

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.34186	5.36616	1.02429
y	3.53205	-3.99065	-0.45860
z	7.04371	-5.51631	1.52739
μ [Debye]			4.81764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16442231	Eh
Dispersion correction	-0.00784525	Eh
Final Single Point Energy	-782.09952605	Eh
CPCM Dielectric	-0.14781833	Eh
Nuclear Repulsion	669.0514251	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF64_orca
B	0.240849	-0.341336	-0.845301
F	1.126739	-1.340670	-1.331076
F	0.230589	-0.373278	0.565568
F	0.727174	0.898820	-1.275121
O	-1.118599	-0.602196	-1.279729
H	-2.144426	0.362610	-0.744656
H	2.787294	-1.597168	-0.666197
H	1.766672	-0.519899	1.736002
H	-1.691506	3.640270	-1.435033
H	-2.172195	0.134654	2.395626
O	3.564993	-1.625081	-0.070320
H	4.211033	-1.004808	-0.441065
O	-2.781047	1.067138	-0.347573
H	-2.295063	1.962440	-0.434662
H	3.174076	-1.199118	0.960591
H	-2.883829	0.859031	0.651251
O	-1.453551	3.230106	-0.595641
H	-0.557956	2.899484	-0.734523
O	2.686081	-0.735995	1.975260
H	2.632052	-1.432605	2.645370
O	-2.999981	0.554826	2.132340
H	-3.667529	-0.129178	2.258876
H	-1.210982	-0.639217	-2.239612

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	1.411268
B1	F4	1.399730
B1	F2	1.421072
B1	O5	1.450819
O5	H23	0.965029
H6	O13	1.029233
H7	O11	0.980135
H8	O19	0.974297
H9	O17	0.964073
H10	O21	0.964932
O11	H12	0.969308
O11	H15	1.181964
O13	H14	1.022414
O13	H16	1.025437
H15	O19	1.217446
O17	H18	0.964723
O19	H20	0.968107
O21	H22	0.964102

Solvation input


CPCM Dielectric	-0.14758546Eh
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	-782.16470797	Eh
Nuclear Repulsion	669.49871543	Eh
Electronic Energy	-1451.66342340	Eh
One Electron Energy	-2404.13458869	Eh
Two Electron Energy	952.47116529	Eh
Potential Energy	-1559.37407828	Eh
Kinetic Energy	777.20937030	Eh
Virial Ratio	2.00637581

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.39172	5.39076	0.99904
y	3.45891	-3.92862	-0.46970
z	7.00089	-5.51027	1.49062
μ [Debye]			4.71478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16470797	Eh
Dispersion correction	-0.00785955	Eh
Final Single Point Energy	-782.09955763	Eh
CPCM Dielectric	-0.14758546	Eh
Nuclear Repulsion	669.49871543	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF64_orca
B	0.248752	-0.329352	-0.841755
F	1.133984	-1.329659	-1.329446
F	0.239503	-0.364424	0.569356
F	0.734525	0.910574	-1.268922
O	-1.109624	-0.591787	-1.276261
H	-2.136546	0.364228	-0.738106
H	2.771125	-1.601747	-0.662081
H	1.762852	-0.507008	1.727607
H	-1.710882	3.641530	-1.446641
H	-2.159983	0.112905	2.390118
O	3.549123	-1.646061	-0.065527
H	4.213193	-1.045577	-0.440179
O	-2.778144	1.066687	-0.342110
H	-2.296177	1.965361	-0.433066
H	3.168284	-1.201178	0.961236
H	-2.879362	0.857658	0.656331
O	-1.461614	3.235314	-0.607806
H	-0.565688	2.906925	-0.755415
O	2.680423	-0.726926	1.973494
H	2.619058	-1.419121	2.648921
O	-2.989125	0.537136	2.137526
H	-3.656761	-0.148293	2.258774
H	-1.206268	-0.618520	-2.235398

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	1.411577
B1	F4	1.398522
B1	F2	1.422003
B1	O5	1.450122
O5	H23	0.964364
H6	O13	1.030490
H7	O11	0.981387
H8	O19	0.975070
H9	O17	0.964775
H10	O21	0.965014
O11	H12	0.970533
O11	H15	1.182033
O13	H14	1.023807
O13	H16	1.025096
H15	O19	1.219668
O17	H18	0.965563
O19	H20	0.969072
O21	H22	0.964496

Solvation input


CPCM Dielectric	-0.14728676Eh
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	-782.16504024	Eh
Nuclear Repulsion	669.96352568	Eh
Electronic Energy	-1452.12856592	Eh
One Electron Energy	-2405.03329103	Eh
Two Electron Energy	952.90472510	Eh
Potential Energy	-1559.36465667	Eh
Kinetic Energy	777.19961642	Eh
Virial Ratio	2.00638887

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.46249	5.42752	0.96503
y	3.36959	-3.85333	-0.48374
z	6.95312	-5.51076	1.44236
μ [Debye]			4.57925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16504024	Eh
Dispersion correction	-0.00787318	Eh
Final Single Point Energy	-782.09958367	Eh
CPCM Dielectric	-0.14728676	Eh
Nuclear Repulsion	669.96352568	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF64_orca
B	0.254605	-0.320694	-0.841203
F	1.138081	-1.322932	-1.328378
F	0.245794	-0.354857	0.569549
F	0.741317	0.918686	-1.268336
O	-1.102615	-0.583445	-1.276975
H	-2.131768	0.366779	-0.735714
H	2.760716	-1.609142	-0.659141
H	1.760335	-0.497123	1.722773
H	-1.726840	3.643340	-1.454870
H	-2.149906	0.098051	2.388848
O	3.537366	-1.661284	-0.060963
H	4.211953	-1.074059	-0.437761
O	-2.775901	1.065367	-0.336389
H	-2.298328	1.966713	-0.429691
H	3.162598	-1.205146	0.962214
H	-2.872767	0.854317	0.661739
O	-1.470080	3.240074	-0.616605
H	-0.573727	2.914470	-0.769768
O	2.676221	-0.721374	1.972566
H	2.608810	-1.408459	2.653091
O	-2.979738	0.525201	2.143772
H	-3.647837	-0.161303	2.258022
H	-1.197832	-0.604652	-2.235891

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	1.411193
B1	F4	1.398354
B1	F2	1.422094
B1	O5	1.449476
O5	H23	0.963865
H6	O13	1.030724
H7	O11	0.981693
H8	O19	0.975465
H9	O17	0.965006
H10	O21	0.964956
O11	H12	0.970504
O11	H15	1.181272
O13	H14	1.024307
O13	H16	1.024785
H15	O19	1.221233
O17	H18	0.965881
O19	H20	0.969404
O21	H22	0.964726

Solvation input


CPCM Dielectric	-0.14712703Eh
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	-782.16521541	Eh
Nuclear Repulsion	670.22033445	Eh
Electronic Energy	-1452.38554986	Eh
One Electron Energy	-2405.52427945	Eh
Two Electron Energy	953.13872959	Eh
Potential Energy	-1559.36293216	Eh
Kinetic Energy	777.19771675	Eh
Virial Ratio	2.00639155

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.51310	5.45487	0.94177
y	3.29973	-3.80041	-0.50068
z	6.93690	-5.52118	1.41572
μ [Debye]			4.50541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16521541	Eh
Dispersion correction	-0.00787947	Eh
Final Single Point Energy	-782.09959543	Eh
CPCM Dielectric	-0.14712703	Eh
Nuclear Repulsion	670.22033445	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF64_orca
B	0.266787	-0.301033	-0.843891
F	1.148244	-1.305834	-1.329842
F	0.258395	-0.332978	0.566174
F	0.754735	0.937765	-1.271708
O	-1.088346	-0.564847	-1.281994
H	-2.122913	0.370237	-0.727328
H	2.739913	-1.624368	-0.651991
H	1.756782	-0.475755	1.713857
H	-1.763338	3.645667	-1.470967
H	-2.125332	0.067031	2.387201
O	3.512209	-1.695719	-0.048709
H	4.209701	-1.136493	-0.426931
O	-2.771759	1.061937	-0.323662
H	-2.305158	1.968280	-0.426075
H	3.148807	-1.220205	0.966509
H	-2.859584	0.851365	0.674586
O	-1.490538	3.249083	-0.634352
H	-0.593324	2.931074	-0.799085
O	2.668484	-0.710442	1.971419
H	2.587297	-1.384210	2.663935
O	-2.956513	0.500311	2.157850
H	-3.625137	-0.188296	2.257830
H	-1.179411	-0.574370	-2.241343

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	1.410452
B1	F4	1.398478
B1	F2	1.422231
B1	O5	1.448419
O5	H23	0.963708
H6	O13	1.030726
H7	O11	0.982589
H8	O19	0.976021
H9	O17	0.965206
H10	O21	0.964985
O11	H12	0.970711
O11	H15	1.178491
O13	H14	1.024530
O13	H16	1.023989
H15	O19	1.224913
O17	H18	0.966054
O19	H20	0.969605
O21	H22	0.965004

Solvation input


CPCM Dielectric	-0.14688844Eh
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	-782.16547891	Eh
Nuclear Repulsion	670.62207292	Eh
Electronic Energy	-1452.78755183	Eh
One Electron Energy	-2406.29235683	Eh
Two Electron Energy	953.50480499	Eh
Potential Energy	-1559.36334235	Eh
Kinetic Energy	777.19786344	Eh
Virial Ratio	2.00639170

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.62021	5.51335	0.89314
y	3.13700	-3.67735	-0.54035
z	6.94069	-5.56484	1.37585
μ [Debye]			4.38976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16547891	Eh
Dispersion correction	-0.00788897	Eh
Final Single Point Energy	-782.09958519	Eh
CPCM Dielectric	-0.14688844	Eh
Nuclear Repulsion	670.62207292	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF64_orca
B	0.268524	-0.296810	-0.849467
F	1.150107	-1.302081	-1.333109
F	0.260029	-0.325176	0.560230
F	0.756805	0.941658	-1.280342
O	-1.086493	-0.560945	-1.287991
H	-2.124010	0.372672	-0.731072
H	2.738609	-1.631355	-0.648714
H	1.757230	-0.473641	1.716378
H	-1.771186	3.645219	-1.473340
H	-2.118901	0.066960	2.391852
O	3.508733	-1.701298	-0.043643
H	4.205960	-1.144435	-0.421481
O	-2.771707	1.060092	-0.320364
H	-2.309014	1.967538	-0.422914
H	3.146133	-1.225039	0.969038
H	-2.852927	0.846369	0.677680
O	-1.497899	3.250869	-0.636402
H	-0.600171	2.935155	-0.800199
O	2.667719	-0.711715	1.973789
H	2.584065	-1.382678	2.667759
O	-2.950069	0.498887	2.161719
H	-3.618068	-0.190287	2.259950
H	-1.173583	-0.571850	-2.247690

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	1.410008
B1	F4	1.399241
B1	F2	1.421854
B1	O5	1.448496
O5	H23	0.963704
H6	O13	1.029922
H7	O11	0.981883
H8	O19	0.975669
H9	O17	0.964709
H10	O21	0.964553
O11	H12	0.969012
O11	H15	1.176361
O13	H14	1.023748
O13	H16	1.023897
H15	O19	1.225523
O17	H18	0.965619
O19	H20	0.968909
O21	H22	0.964797

Solvation input


CPCM Dielectric	-0.14697220Eh
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	-782.16540570	Eh
Nuclear Repulsion	670.49740586	Eh
Electronic Energy	-1452.66281156	Eh
One Electron Energy	-2406.04406535	Eh
Two Electron Energy	953.38125379	Eh
Potential Energy	-1559.37664883	Eh
Kinetic Energy	777.21124313	Eh
Virial Ratio	2.00637428

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.63402	5.52535	0.89133
y	3.09255	-3.65228	-0.55973
z	6.99124	-5.59846	1.39278
μ [Debye]			4.43731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1654057	Eh
Dispersion correction	-0.00788418	Eh
Final Single Point Energy	-782.09959299	Eh
CPCM Dielectric	-0.1469722	Eh
Nuclear Repulsion	670.49740586	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF64_orca
B	0.268524	-0.296810	-0.849467
F	1.150107	-1.302081	-1.333109
F	0.260029	-0.325176	0.560230
F	0.756805	0.941658	-1.280342
O	-1.086493	-0.560945	-1.287991
H	-2.124010	0.372672	-0.731072
H	2.738609	-1.631355	-0.648714
H	1.757230	-0.473641	1.716378
H	-1.771186	3.645219	-1.473340
H	-2.118901	0.066960	2.391852
O	3.508733	-1.701298	-0.043643
H	4.205960	-1.144435	-0.421481
O	-2.771707	1.060092	-0.320364
H	-2.309014	1.967538	-0.422914
H	3.146133	-1.225039	0.969038
H	-2.852927	0.846369	0.677680
O	-1.497899	3.250869	-0.636402
H	-0.600171	2.935155	-0.800199
O	2.667719	-0.711715	1.973789
H	2.584065	-1.382678	2.667759
O	-2.950069	0.498887	2.161719
H	-3.618068	-0.190287	2.259950
H	-1.173583	-0.571850	-2.247690

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	1.410008
B1	F4	1.399241
B1	F2	1.421854
B1	O5	1.448496
O5	H23	0.963704
H6	O13	1.029922
H7	O11	0.981883
H8	O19	0.975669
H9	O17	0.964709
H10	O21	0.964553
O11	H12	0.969012
O11	H15	1.176361
O13	H14	1.023748
O13	H16	1.023897
H15	O19	1.225523
O17	H18	0.965619
O19	H20	0.968909
O21	H22	0.964797

Solvation input


CPCM Dielectric	-0.14697331Eh
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	-782.16536845	Eh
Nuclear Repulsion	670.49740586	Eh
Electronic Energy	-1452.66277431	Eh
One Electron Energy	-2406.04185053	Eh
Two Electron Energy	953.37907622	Eh
Potential Energy	-1559.37400731	Eh
Kinetic Energy	777.20863886	Eh
Virial Ratio	2.00637760

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.63402	5.52544	0.89142
y	3.09255	-3.65244	-0.55989
z	6.99124	-5.59851	1.39273
μ [Debye]			4.43747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16536845	Eh
Dispersion correction	-0.00788418	Eh
Final Single Point Energy	-782.09955575	Eh
CPCM Dielectric	-0.14697331	Eh
Nuclear Repulsion	670.49740586	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF64_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498316
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 )

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