/6H2O/6Agua-BF3/basicity/water CONF28

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF28_orca
B	0.503551	-0.074878	0.530585
F	-0.136379	0.923792	-0.251711
F	-0.257842	-0.265438	1.692727
F	0.547518	-1.267783	-0.183795
O	1.858424	0.343633	0.849357
H	-1.793486	0.874986	-0.788413
H	3.070405	-0.113616	0.296562
H	3.370064	-2.431637	-2.263750
H	-4.485245	3.145725	-0.158012
H	-3.496468	-1.450063	0.947597
O	3.970830	-0.476078	-0.124796
H	4.571564	-0.711016	0.598998
O	-2.773102	0.824172	-0.845661
H	-3.139590	1.798410	-0.728251
H	3.728336	-1.352232	-0.632461
H	-3.052022	0.254245	-0.019520
O	-3.602962	3.158073	-0.547480
H	-3.713886	3.589870	-1.401955
O	3.257078	-2.562335	-1.314464
H	2.300831	-2.548792	-1.171005
O	-3.277290	-0.543436	1.195424
H	-2.396211	-0.597009	1.593332
H	1.927806	1.265083	1.124132

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	1.420859
B1	O5	1.453426
B1	F4	1.391149
B1	F3	1.402357
O5	H23	0.964046
H6	O13	0.982602
H7	O11	1.058152
H8	O19	0.964879
H9	O17	0.964500
H10	O21	0.965106
O11	H12	0.969513
O11	H15	1.041236
O13	H14	1.047491
O13	H16	1.041692
O17	H18	0.963784
O19	H20	0.967043
O21	H22	0.968246

Solvation input


CPCM Dielectric	-0.14169726Eh
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	-782.16382861	Eh
Nuclear Repulsion	647.96685165	Eh
Electronic Energy	-1430.13068027	Eh
One Electron Energy	-2362.18443814	Eh
Two Electron Energy	932.05375787	Eh
Potential Energy	-1559.40190449	Eh
Kinetic Energy	777.23807587	Eh
Virial Ratio	2.00633751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.25650	2.66628	-0.59021
y	2.18761	-1.30677	0.88084
z	-4.73145	3.13619	-1.59525
μ [Debye]			4.86876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16382861	Eh
Dispersion correction	-0.00738762	Eh
Final Single Point Energy	-782.09968634	Eh
CPCM Dielectric	-0.14169726	Eh
Nuclear Repulsion	647.96685165	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF28_orca
B	0.502521	-0.073674	0.533683
F	-0.129737	0.919885	-0.263396
F	-0.267623	-0.252639	1.693328
F	0.549463	-1.271884	-0.173207
O	1.857742	0.342551	0.859744
H	-1.787167	0.879117	-0.783368
H	3.065483	-0.114586	0.302347
H	3.370511	-2.430697	-2.273089
H	-4.488652	3.144833	-0.161438
H	-3.488442	-1.451695	0.941962
O	3.963312	-0.475221	-0.126660
H	4.569374	-0.707920	0.593546
O	-2.766944	0.828344	-0.841220
H	-3.135524	1.800620	-0.723393
H	3.722338	-1.352580	-0.634091
H	-3.047871	0.255174	-0.018546
O	-3.604603	3.161775	-0.547909
H	-3.717702	3.582457	-1.408928
O	3.263870	-2.561782	-1.322994
H	2.308534	-2.564805	-1.178718
O	-3.280210	-0.544293	1.195482
H	-2.403668	-0.593885	1.602022
H	1.926931	1.264583	1.132285

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	1.422056
B1	O5	1.454711
B1	F4	1.391979
B1	F3	1.403541
O5	H23	0.963955
H6	O13	0.982796
H7	O11	1.058396
H8	O19	0.965006
H9	O17	0.964982
H10	O21	0.964889
O11	H12	0.969617
O11	H15	1.041784
O13	H14	1.046449
O13	H16	1.041267
O17	H18	0.964945
O19	H20	0.966174
O21	H22	0.967502

Solvation input


CPCM Dielectric	-0.14169788Eh
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	-782.16388676	Eh
Nuclear Repulsion	647.78164313	Eh
Electronic Energy	-1429.94552988	Eh
One Electron Energy	-2361.81630112	Eh
Two Electron Energy	931.87077124	Eh
Potential Energy	-1559.39545045	Eh
Kinetic Energy	777.23156370	Eh
Virial Ratio	2.00634601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.25127	2.66573	-0.58554
y	2.15957	-1.30962	0.84995
z	-4.74360	3.14023	-1.60336
μ [Debye]			4.84681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16388676	Eh
Dispersion correction	-0.00738372	Eh
Final Single Point Energy	-782.09985323	Eh
CPCM Dielectric	-0.14169788	Eh
Nuclear Repulsion	647.78164313	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF28_orca
B	0.498544	-0.065879	0.564389
F	-0.085556	0.898162	-0.318098
F	-0.312862	-0.160229	1.715214
F	0.550065	-1.300748	-0.085741
O	1.855530	0.335283	0.923263
H	-1.744586	0.901418	-0.745534
H	3.031476	-0.114977	0.315485
H	3.381813	-2.426686	-2.325157
H	-4.508469	3.134466	-0.184934
H	-3.446543	-1.467561	0.898500
O	3.920781	-0.470961	-0.141469
H	4.542576	-0.706148	0.564876
O	-2.725252	0.849768	-0.814420
H	-3.105848	1.813077	-0.710721
H	3.688796	-1.343421	-0.667590
H	-3.024896	0.272504	-0.004361
O	-3.616821	3.179397	-0.556848
H	-3.744147	3.544021	-1.447592
O	3.302432	-2.559747	-1.371677
H	2.349511	-2.652467	-1.226523
O	-3.302163	-0.556253	1.190609
H	-2.448539	-0.580772	1.644502
H	1.926210	1.261460	1.181288

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	1.431549
B1	O5	1.459840
B1	F4	1.396505
B1	F3	1.411269
O5	H23	0.964042
H6	O13	0.984438
H7	O11	1.061318
H8	O19	0.965987
H9	O17	0.967148
H10	O21	0.967810
O11	H12	0.969982
O11	H15	1.044896
O13	H14	1.040947
O13	H16	1.038853
O17	H18	0.970869
O19	H20	0.968362
O21	H22	0.967106

Solvation input


CPCM Dielectric	-0.14209358Eh
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	-782.16359818	Eh
Nuclear Repulsion	646.25981212	Eh
Electronic Energy	-1428.42341030	Eh
One Electron Energy	-2358.78966193	Eh
Two Electron Energy	930.36625163	Eh
Potential Energy	-1559.32221518	Eh
Kinetic Energy	777.15861700	Eh
Virial Ratio	2.00644010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.24347	2.67520	-0.56827
y	1.98393	-1.30361	0.68032
z	-4.98269	3.25953	-1.72316
μ [Debye]			4.92548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16359818	Eh
Dispersion correction	-0.00735755	Eh
Final Single Point Energy	-782.1002328	Eh
CPCM Dielectric	-0.14209358	Eh
Nuclear Repulsion	646.25981212	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF28_orca
B	0.498327	-0.060586	0.578029
F	-0.060076	0.885743	-0.346251
F	-0.333549	-0.107981	1.719552
F	0.547408	-1.315572	-0.034032
O	1.854009	0.332560	0.949787
H	-1.721856	0.914264	-0.727132
H	3.016111	-0.118878	0.321291
H	3.388536	-2.416137	-2.345106
H	-4.516728	3.128963	-0.196453
H	-3.434956	-1.472957	0.885473
O	3.900852	-0.472782	-0.150161
H	4.532932	-0.703728	0.548451
O	-2.702438	0.857350	-0.804832
H	-3.094010	1.813600	-0.697713
H	3.672254	-1.347776	-0.674399
H	-3.009521	0.268002	-0.007204
O	-3.624516	3.182159	-0.564932
H	-3.754146	3.534497	-1.458416
O	3.310462	-2.560160	-1.393268
H	2.360886	-2.676341	-1.250665
O	-3.309211	-0.562075	1.184949
H	-2.466332	-0.579258	1.659956
H	1.927702	1.260826	1.200535

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	1.435843
B1	O5	1.459672
B1	F4	1.397146
B1	F3	1.413272
O5	H23	0.964356
H6	O13	0.985301
H7	O11	1.063147
H8	O19	0.965833
H9	O17	0.966772
H10	O21	0.967059
O11	H12	0.970010
O11	H15	1.045321
O13	H14	1.038854
O13	H16	1.038191
O17	H18	0.969154
O19	H20	0.967227
O21	H22	0.967663

Solvation input


CPCM Dielectric	-0.14214581Eh
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	-782.16348037	Eh
Nuclear Repulsion	645.96408169	Eh
Electronic Energy	-1428.12756205	Eh
One Electron Energy	-2358.18514058	Eh
Two Electron Energy	930.05757852	Eh
Potential Energy	-1559.30338058	Eh
Kinetic Energy	777.13990022	Eh
Virial Ratio	2.00646419

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.23990	2.69204	-0.54786
y	1.90427	-1.27953	0.62474
z	-5.07607	3.32963	-1.74644
μ [Debye]			4.91594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16348037	Eh
Dispersion correction	-0.00735119	Eh
Final Single Point Energy	-782.100333	Eh
CPCM Dielectric	-0.14214581	Eh
Nuclear Repulsion	645.96408169	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF28_orca
B	0.500232	-0.053499	0.582049
F	-0.034517	0.870946	-0.375146
F	-0.353463	-0.060478	1.700487
F	0.544870	-1.324192	0.014539
O	1.849625	0.332756	0.966504
H	-1.697009	0.921689	-0.708778
H	3.002385	-0.122660	0.324596
H	3.395907	-2.396952	-2.351656
H	-4.520848	3.117098	-0.205037
H	-3.432377	-1.475517	0.882363
O	3.883389	-0.476259	-0.156898
H	4.522657	-0.705814	0.534500
O	-2.677220	0.858144	-0.794756
H	-3.078073	1.810169	-0.696448
H	3.655702	-1.352646	-0.677350
H	-2.991382	0.268279	-0.001520
O	-3.633200	3.174563	-0.577117
H	-3.760629	3.539145	-1.456076
O	3.303446	-2.561656	-1.405245
H	2.359521	-2.683363	-1.269471
O	-3.309310	-0.569573	1.180451
H	-2.475621	-0.586869	1.668803
H	1.928150	1.260451	1.218658

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	1.434147
B1	O5	1.455287
B1	F4	1.392380
B1	F3	1.407035
O5	H23	0.964555
H6	O13	0.986024
H7	O11	1.064442
H8	O19	0.965075
H9	O17	0.964191
H10	O21	0.961632
O11	H12	0.969221
O11	H15	1.044397
O13	H14	1.037641
O13	H16	1.037238
O17	H18	0.960066
O19	H20	0.961375
O21	H22	0.966346

Solvation input


CPCM Dielectric	-0.14169721Eh
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	-782.16385018	Eh
Nuclear Repulsion	647.16022245	Eh
Electronic Energy	-1429.32407262	Eh
One Electron Energy	-2360.54746087	Eh
Two Electron Energy	931.22338825	Eh
Potential Energy	-1559.39074115	Eh
Kinetic Energy	777.22689098	Eh
Virial Ratio	2.00635202

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.23184	2.71790	-0.51393
y	1.85427	-1.23238	0.62189
z	-5.07219	3.35068	-1.72151
μ [Debye]			4.83239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16385018	Eh
Dispersion correction	-0.00736204	Eh
Final Single Point Energy	-782.10056565	Eh
CPCM Dielectric	-0.14169721	Eh
Nuclear Repulsion	647.16022245	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF28_orca
B	0.500162	-0.050956	0.579481
F	-0.025047	0.864665	-0.388965
F	-0.362740	-0.043948	1.686762
F	0.546582	-1.325121	0.026133
O	1.846640	0.334412	0.970581
H	-1.687353	0.922636	-0.703326
H	2.997914	-0.119078	0.325595
H	3.393934	-2.390835	-2.354375
H	-4.517542	3.111261	-0.202794
H	-3.422609	-1.482658	0.873308
O	3.878766	-0.473462	-0.154960
H	4.515665	-0.711613	0.535245
O	-2.667881	0.860792	-0.787664
H	-3.068111	1.812642	-0.692303
H	3.649414	-1.343795	-0.684469
H	-2.984374	0.271332	0.004953
O	-3.631437	3.174897	-0.577960
H	-3.765512	3.531695	-1.462116
O	3.301509	-2.557811	-1.408495
H	2.355775	-2.704884	-1.272943
O	-3.313370	-0.574336	1.179251
H	-2.484766	-0.582535	1.678843
H	1.926639	1.260473	1.227678

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	1.432513
B1	O5	1.454122
B1	F4	1.389908
B1	F3	1.403823
O5	H23	0.964411
H6	O13	0.986090
H7	O11	1.064153
H8	O19	0.964942
H9	O17	0.964355
H10	O21	0.964667
O11	H12	0.968886
O11	H15	1.044252
O13	H14	1.036965
O13	H16	1.037243
O17	H18	0.962815
O19	H20	0.966653
O21	H22	0.967597

Solvation input


CPCM Dielectric	-0.14150900Eh
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	-782.16408356	Eh
Nuclear Repulsion	647.63220859	Eh
Electronic Energy	-1429.79629214	Eh
One Electron Energy	-2361.51822494	Eh
Two Electron Energy	931.72193280	Eh
Potential Energy	-1559.39006874	Eh
Kinetic Energy	777.22598519	Eh
Virial Ratio	2.00635349

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.23274	2.72282	-0.50993
y	1.81222	-1.22549	0.58672
z	-5.03566	3.32721	-1.70846
μ [Debye]			4.77093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16408356	Eh
Dispersion correction	-0.00736615	Eh
Final Single Point Energy	-782.10066131	Eh
CPCM Dielectric	-0.141509	Eh
Nuclear Repulsion	647.63220859	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF28_orca
B	0.499275	-0.050232	0.568283
F	-0.029952	0.866457	-0.388514
F	-0.359670	-0.052298	1.671638
F	0.548116	-1.317508	0.008090
O	1.844699	0.338829	0.956543
H	-1.690930	0.915465	-0.712887
H	3.003373	-0.114458	0.321645
H	3.388850	-2.393091	-2.344379
H	-4.507697	3.107627	-0.191185
H	-3.430443	-1.481725	0.878965
O	3.886206	-0.474028	-0.148746
H	4.517320	-0.714969	0.545857
O	-2.672024	0.857965	-0.789013
H	-3.066427	1.812755	-0.690803
H	3.652163	-1.343436	-0.676237
H	-2.984723	0.268815	0.006148
O	-3.623391	3.172117	-0.571612
H	-3.763022	3.528150	-1.458831
O	3.290407	-2.557384	-1.398775
H	2.343983	-2.687450	-1.265142
O	-3.310512	-0.573157	1.181275
H	-2.478550	-0.586686	1.672011
H	1.925195	1.262021	1.223123

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	1.426836
B1	O5	1.453369
B1	F4	1.386431
B1	F3	1.398279
O5	H23	0.964276
H6	O13	0.985721
H7	O11	1.062992
H8	O19	0.964806
H9	O17	0.964822
H10	O21	0.965024
O11	H12	0.968933
O11	H15	1.043500
O13	H14	1.037701
O13	H16	1.037863
O17	H18	0.966133
O19	H20	0.964621
O21	H22	0.966005

Solvation input


CPCM Dielectric	-0.14133913Eh
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	-782.16437174	Eh
Nuclear Repulsion	648.55819978	Eh
Electronic Energy	-1430.72257153	Eh
One Electron Energy	-2363.35623930	Eh
Two Electron Energy	932.63366777	Eh
Potential Energy	-1559.41866556	Eh
Kinetic Energy	777.25429382	Eh
Virial Ratio	2.00631721

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.23192	2.71139	-0.52053
y	1.80799	-1.21559	0.59240
z	-4.93600	3.26444	-1.67157
μ [Debye]			4.69787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16437174	Eh
Dispersion correction	-0.00737882	Eh
Final Single Point Energy	-782.10066907	Eh
CPCM Dielectric	-0.14133913	Eh
Nuclear Repulsion	648.55819978	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF28_orca
B	0.497244	-0.047685	0.561233
F	-0.019009	0.857230	-0.417925
F	-0.374410	-0.028759	1.656649
F	0.552714	-1.324378	0.019151
O	1.841273	0.341725	0.958746
H	-1.684223	0.912161	-0.714802
H	3.001379	-0.113280	0.327919
H	3.384750	-2.391363	-2.346283
H	-4.503144	3.099985	-0.183325
H	-3.430016	-1.483805	0.876346
O	3.883064	-0.473704	-0.144517
H	4.515300	-0.718116	0.548468
O	-2.666128	0.857977	-0.785299
H	-3.057759	1.814468	-0.692075
H	3.646551	-1.340827	-0.674479
H	-2.979671	0.272696	0.012293
O	-3.619199	3.170522	-0.565322
H	-3.763963	3.522553	-1.454782
O	3.286631	-2.555244	-1.400402
H	2.340720	-2.686126	-1.267770
O	-3.310695	-0.575612	1.181574
H	-2.481198	-0.591201	1.675819
H	1.922056	1.264581	1.226231

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	1.429734
B1	O5	1.454672
B1	F4	1.388119
B1	F3	1.400027
O5	H23	0.964229
H6	O13	0.985922
H7	O11	1.063235
H8	O19	0.964974
H9	O17	0.965534
H10	O21	0.965513
O11	H12	0.969375
O11	H15	1.043408
O13	H14	1.037757
O13	H16	1.037794
O17	H18	0.967482
O19	H20	0.964090
O21	H22	0.965705

Solvation input


CPCM Dielectric	-0.14125198Eh
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	-782.16437022	Eh
Nuclear Repulsion	648.66851427	Eh
Electronic Energy	-1430.83288450	Eh
One Electron Energy	-2363.58104326	Eh
Two Electron Energy	932.74815876	Eh
Potential Energy	-1559.40118508	Eh
Kinetic Energy	777.23681486	Eh
Virial Ratio	2.00633984

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.22895	2.70913	-0.51982
y	1.77976	-1.20103	0.57872
z	-4.85397	3.20778	-1.64619
μ [Debye]			4.62795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16437022	Eh
Dispersion correction	-0.00738523	Eh
Final Single Point Energy	-782.10066216	Eh
CPCM Dielectric	-0.14125198	Eh
Nuclear Repulsion	648.66851427	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF28_orca
B	0.497506	-0.046551	0.547987
F	-0.018241	0.851764	-0.437971
F	-0.377441	-0.024622	1.640901
F	0.559826	-1.326314	0.010419
O	1.840217	0.347525	0.949543
H	-1.686598	0.906291	-0.726901
H	3.006490	-0.110047	0.331338
H	3.375023	-2.391768	-2.340685
H	-4.494722	3.098718	-0.171497
H	-3.437365	-1.482983	0.883198
O	3.888962	-0.472993	-0.137068
H	4.517108	-0.721407	0.558349
O	-2.669065	0.854140	-0.790186
H	-3.058951	1.811461	-0.687190
H	3.649040	-1.337991	-0.667878
H	-2.978636	0.263823	0.005889
O	-3.611842	3.166710	-0.555880
H	-3.756489	3.524377	-1.441182
O	3.279122	-2.551552	-1.393768
H	2.331476	-2.677075	-1.258826
O	-3.310251	-0.573951	1.180580
H	-2.481211	-0.593273	1.677824
H	1.918290	1.269525	1.220439

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	1.430062
B1	O5	1.455821
B1	F4	1.389481
B1	F3	1.400169
O5	H23	0.964139
H6	O13	0.985883
H7	O11	1.062963
H8	O19	0.965080
H9	O17	0.965324
H10	O21	0.964849
O11	H12	0.969475
O11	H15	1.042853
O13	H14	1.038789
O13	H16	1.038289
O17	H18	0.965716
O19	H20	0.965401
O21	H22	0.966919

Solvation input


CPCM Dielectric	-0.14094894Eh
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	-782.16440387	Eh
Nuclear Repulsion	648.91594873	Eh
Electronic Energy	-1431.08035260	Eh
One Electron Energy	-2364.08009683	Eh
Two Electron Energy	932.99974423	Eh
Potential Energy	-1559.39197586	Eh
Kinetic Energy	777.22757199	Eh
Virial Ratio	2.00635185

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.24655	2.70832	-0.53823
y	1.77927	-1.19797	0.58130
z	-4.71652	3.12993	-1.58659
μ [Debye]			4.50757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16440387	Eh
Dispersion correction	-0.00739106	Eh
Final Single Point Energy	-782.10066381	Eh
CPCM Dielectric	-0.14094894	Eh
Nuclear Repulsion	648.91594873	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF28_orca
B	0.497506	-0.046551	0.547987
F	-0.018241	0.851764	-0.437971
F	-0.377441	-0.024622	1.640901
F	0.559826	-1.326314	0.010419
O	1.840217	0.347525	0.949543
H	-1.686598	0.906291	-0.726901
H	3.006490	-0.110047	0.331338
H	3.375023	-2.391768	-2.340685
H	-4.494722	3.098718	-0.171497
H	-3.437365	-1.482983	0.883198
O	3.888962	-0.472993	-0.137068
H	4.517108	-0.721407	0.558349
O	-2.669065	0.854140	-0.790186
H	-3.058951	1.811461	-0.687190
H	3.649040	-1.337991	-0.667878
H	-2.978636	0.263823	0.005889
O	-3.611842	3.166710	-0.555880
H	-3.756489	3.524377	-1.441182
O	3.279122	-2.551552	-1.393768
H	2.331476	-2.677075	-1.258826
O	-3.310251	-0.573951	1.180580
H	-2.481211	-0.593273	1.677824
H	1.918290	1.269525	1.220439

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	1.430062
B1	O5	1.455821
B1	F4	1.389481
B1	F3	1.400169
O5	H23	0.964139
H6	O13	0.985883
H7	O11	1.062963
H8	O19	0.965080
H9	O17	0.965324
H10	O21	0.964849
O11	H12	0.969475
O11	H15	1.042853
O13	H14	1.038789
O13	H16	1.038289
O17	H18	0.965716
O19	H20	0.965401
O21	H22	0.966919

Solvation input


CPCM Dielectric	-0.14095003Eh
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	-782.16441381	Eh
Nuclear Repulsion	648.91594873	Eh
Electronic Energy	-1431.08036254	Eh
One Electron Energy	-2364.08134183	Eh
Two Electron Energy	933.00097930	Eh
Potential Energy	-1559.39277099	Eh
Kinetic Energy	777.22835719	Eh
Virial Ratio	2.00635084

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.24655	2.70819	-0.53836
y	1.77927	-1.19764	0.58163
z	-4.71652	3.12977	-1.58676
μ [Debye]			4.50833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16441381	Eh
Dispersion correction	-0.00739106	Eh
Final Single Point Energy	-782.10067375	Eh
CPCM Dielectric	-0.14095003	Eh
Nuclear Repulsion	648.91594873	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498240
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