/6H2O/6Agua-BF3/basicity/water CONF93

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF93_orca
B	0.014506	-1.172325	0.548157
F	0.859912	-2.281371	0.507318
F	-1.252316	-1.577252	0.965240
F	0.524623	-0.206747	1.413508
O	-0.056626	-0.534043	-0.802135
H	-1.055931	0.741644	-0.860399
H	1.275583	-0.088404	-1.291887
H	4.395828	-1.074976	-0.032920
H	-0.244556	2.404593	1.538665
H	-3.611629	-0.478968	0.215670
O	2.227605	0.180368	-1.596199
H	2.426777	1.045903	-1.206837
O	-1.722540	1.495791	-0.818794
H	-1.432321	2.092240	-0.028846
H	2.911133	-0.520309	-1.191025
H	-2.622970	1.059907	-0.569613
O	-0.970672	2.905245	1.146968
H	-1.665088	2.885646	1.817079
O	3.793693	-1.500697	-0.657320
H	3.258267	-2.098907	-0.120151
O	-3.894457	0.343073	-0.205694
H	-4.318339	0.846295	0.501615
H	-0.411928	-1.133803	-1.471237

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	1.495243
B1	F2	1.395121
B1	F4	1.393339
B1	F3	1.393830
O5	H23	0.966255
H6	O13	1.007391
H7	O11	1.034983
H8	O19	0.966271
H9	O17	0.965051
H10	O21	0.966070
O11	H12	0.969754
O11	H15	1.059398
O13	H14	1.031502
O13	H16	1.030951
O17	H18	0.965218
O19	H20	0.965964
O21	H22	0.966020

Solvation input


CPCM Dielectric	-0.16892475Eh
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	-782.16668378	Eh
Nuclear Repulsion	675.60213293	Eh
Electronic Energy	-1457.76881671	Eh
One Electron Energy	-2415.20358861	Eh
Two Electron Energy	957.43477190	Eh
Potential Energy	-1559.38147975	Eh
Kinetic Energy	777.21479597	Eh
Virial Ratio	2.00637132

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75457	1.25382	0.49925
y	11.90221	-9.18811	2.71409
z	-6.21407	6.07092	-0.14315
μ [Debye]			7.02385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16668378	Eh
Dispersion correction	-0.00832824	Eh
Final Single Point Energy	-782.10462721	Eh
CPCM Dielectric	-0.16892475	Eh
Nuclear Repulsion	675.60213293	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF93_orca
B	0.020156	-1.171258	0.551406
F	0.872986	-2.276030	0.515636
F	-1.244261	-1.584737	0.966949
F	0.523025	-0.204088	1.418385
O	-0.054487	-0.534529	-0.799106
H	-1.053360	0.740756	-0.854940
H	1.277880	-0.083883	-1.287573
H	4.388398	-1.079505	-0.032511
H	-0.244722	2.402553	1.540915
H	-3.617218	-0.474180	0.211148
O	2.228852	0.180167	-1.600532
H	2.431697	1.048343	-1.218000
O	-1.720437	1.494211	-0.816506
H	-1.443190	2.084105	-0.017227
H	2.910947	-0.519529	-1.193622
H	-2.625730	1.056962	-0.586850
O	-0.970690	2.902937	1.148470
H	-1.664153	2.887269	1.819556
O	3.788727	-1.502812	-0.660132
H	3.246237	-2.096522	-0.124892
O	-3.896949	0.348642	-0.209007
H	-4.318646	0.851209	0.498613
H	-0.406506	-1.137187	-1.469026

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	1.494951
B1	F2	1.396109
B1	F4	1.392820
B1	F3	1.393697
O5	H23	0.967423
H6	O13	1.007057
H7	O11	1.035381
H8	O19	0.965765
H9	O17	0.965105
H10	O21	0.965306
O11	H12	0.970158
O11	H15	1.058491
O13	H14	1.031352
O13	H16	1.031254
O17	H18	0.965139
O19	H20	0.966058
O21	H22	0.964950

Solvation input


CPCM Dielectric	-0.16900899Eh
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	-782.16679013	Eh
Nuclear Repulsion	675.59210733	Eh
Electronic Energy	-1457.75889747	Eh
One Electron Energy	-2415.17875136	Eh
Two Electron Energy	957.41985390	Eh
Potential Energy	-1559.38506750	Eh
Kinetic Energy	777.21827737	Eh
Virial Ratio	2.00636695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81737	1.28561	0.46824
y	11.90032	-9.18034	2.71998
z	-6.25615	6.09486	-0.16129
μ [Debye]			7.02731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16679013	Eh
Dispersion correction	-0.00832772	Eh
Final Single Point Energy	-782.10469156	Eh
CPCM Dielectric	-0.16900899	Eh
Nuclear Repulsion	675.59210733	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF93_orca
B	0.033110	-1.168550	0.560229
F	0.902341	-2.263248	0.530684
F	-1.226505	-1.600262	0.972010
F	0.522165	-0.198057	1.430010
O	-0.048061	-0.534501	-0.790347
H	-1.052331	0.734981	-0.849235
H	1.282350	-0.078662	-1.286235
H	4.372244	-1.089816	-0.030919
H	-0.248266	2.399963	1.548005
H	-3.633719	-0.466838	0.197619
O	2.231103	0.181333	-1.610994
H	2.438322	1.052751	-1.236831
O	-1.718152	1.488889	-0.811694
H	-1.439572	2.080348	-0.014278
H	2.911802	-0.517877	-1.204007
H	-2.625139	1.055448	-0.582480
O	-0.974592	2.898039	1.153055
H	-1.669459	2.883263	1.822570
O	3.777065	-1.507989	-0.665388
H	3.219334	-2.092066	-0.134354
O	-3.903768	0.359025	-0.220821
H	-4.327527	0.859114	0.485430
H	-0.394173	-1.142424	-1.460852

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	1.494210
B1	F2	1.398141
B1	F4	1.391959
B1	F3	1.393761
O5	H23	0.968990
H6	O13	1.006531
H7	O11	1.035953
H8	O19	0.965224
H9	O17	0.965202
H10	O21	0.964400
O11	H12	0.970725
O11	H15	1.057300
O13	H14	1.031166
O13	H16	1.031036
O17	H18	0.965043
O19	H20	0.966544
O21	H22	0.963562

Solvation input


CPCM Dielectric	-0.16922557Eh
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	-782.16690976	Eh
Nuclear Repulsion	675.52138431	Eh
Electronic Energy	-1457.68829407	Eh
One Electron Energy	-2415.02508637	Eh
Two Electron Energy	957.33679230	Eh
Potential Energy	-1559.38996283	Eh
Kinetic Energy	777.22305307	Eh
Virial Ratio	2.00636092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95396	1.36265	0.40869
y	11.89169	-9.16095	2.73074
z	-6.34715	6.15377	-0.19338
μ [Debye]			7.03549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16690976	Eh
Dispersion correction	-0.00832654	Eh
Final Single Point Energy	-782.10470694	Eh
CPCM Dielectric	-0.16922557	Eh
Nuclear Repulsion	675.52138431	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF93_orca
B	0.071161	-1.162829	0.587960
F	0.983873	-2.228914	0.562452
F	-1.176784	-1.640453	0.989172
F	0.528203	-0.184805	1.464472
O	-0.025613	-0.533209	-0.761321
H	-1.046111	0.720627	-0.830270
H	1.293449	-0.068788	-1.294716
H	4.329181	-1.120907	-0.026356
H	-0.258676	2.394663	1.567505
H	-3.681084	-0.452945	0.162770
O	2.235651	0.187865	-1.641210
H	2.450336	1.063832	-1.281045
O	-1.709474	1.476091	-0.800514
H	-1.437162	2.068586	-0.001357
H	2.914053	-0.512744	-1.235873
H	-2.625406	1.051936	-0.585707
O	-0.985278	2.887289	1.166163
H	-1.683448	2.875410	1.832179
O	3.742433	-1.524417	-0.678197
H	3.142404	-2.080093	-0.158015
O	-3.921244	0.383255	-0.254029
H	-4.350396	0.884117	0.447348
H	-0.361451	-1.150785	-1.430174

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	1.492094
B1	F2	1.403649
B1	F4	1.390572
B1	F3	1.395157
O5	H23	0.970336
H6	O13	1.005814
H7	O11	1.036182
H8	O19	0.965396
H9	O17	0.965249
H10	O21	0.964691
O11	H12	0.971147
O11	H15	1.056116
O13	H14	1.031434
O13	H16	1.031979
O17	H18	0.964966
O19	H20	0.969226
O21	H22	0.962790

Solvation input


CPCM Dielectric	-0.16950311Eh
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	-782.16729353	Eh
Nuclear Repulsion	675.13671209	Eh
Electronic Energy	-1457.30400562	Eh
One Electron Energy	-2414.23195334	Eh
Two Electron Energy	956.92794772	Eh
Potential Energy	-1559.37595925	Eh
Kinetic Energy	777.20866572	Eh
Virial Ratio	2.00638005

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36985	1.58502	0.21517
y	11.87198	-9.11618	2.75579
z	-6.59907	6.32266	-0.27641
μ [Debye]			7.06103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16729353	Eh
Dispersion correction	-0.00832074	Eh
Final Single Point Energy	-782.10462316	Eh
CPCM Dielectric	-0.16950311	Eh
Nuclear Repulsion	675.13671209	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF93_orca
B	0.087661	-1.163607	0.600926
F	1.009190	-2.222765	0.570562
F	-1.156922	-1.648511	1.001250
F	0.539496	-0.186413	1.479964
O	-0.014189	-0.534076	-0.747191
H	-1.040451	0.715062	-0.819516
H	1.297026	-0.060772	-1.296243
H	4.315338	-1.133424	-0.030619
H	-0.263961	2.395138	1.576089
H	-3.703764	-0.452675	0.143002
O	2.234975	0.191309	-1.654484
H	2.455671	1.068619	-1.302260
O	-1.704228	1.470687	-0.796105
H	-1.434264	2.066666	0.001706
H	2.911914	-0.510107	-1.246173
H	-2.622608	1.050031	-0.583746
O	-0.990234	2.885764	1.171980
H	-1.690854	2.872197	1.835451
O	3.726420	-1.531578	-0.683991
H	3.112263	-2.071475	-0.164182
O	-3.927273	0.390497	-0.271275
H	-4.359163	0.893862	0.428364
H	-0.353398	-1.151677	-1.412224

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	1.491342
B1	F2	1.404263
B1	F4	1.389882
B1	F3	1.394410
O5	H23	0.968898
H6	O13	1.006040
H7	O11	1.035196
H8	O19	0.965529
H9	O17	0.965138
H10	O21	0.965671
O11	H12	0.970794
O11	H15	1.056858
O13	H14	1.031782
O13	H16	1.032216
O17	H18	0.965011
O19	H20	0.968958
O21	H22	0.964054

Solvation input


CPCM Dielectric	-0.16972878Eh
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	-782.16748848	Eh
Nuclear Repulsion	674.97802545	Eh
Electronic Energy	-1457.14551392	Eh
One Electron Energy	-2413.90947057	Eh
Two Electron Energy	956.76395664	Eh
Potential Energy	-1559.38066044	Eh
Kinetic Energy	777.21317196	Eh
Virial Ratio	2.00637446

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54301	1.68228	0.13927
y	11.89044	-9.11482	2.77562
z	-6.70565	6.40086	-0.30479
μ [Debye]			7.10629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16748848	Eh
Dispersion correction	-0.00831636	Eh
Final Single Point Energy	-782.10459968	Eh
CPCM Dielectric	-0.16972878	Eh
Nuclear Repulsion	674.97802545	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF93_orca
B	0.091777	-1.167701	0.606324
F	0.997402	-2.236153	0.565412
F	-1.155621	-1.634003	1.011609
F	0.557735	-0.196988	1.484706
O	-0.007987	-0.534953	-0.740664
H	-1.033870	0.714850	-0.812597
H	1.297108	-0.059685	-1.300399
H	4.318064	-1.133533	-0.040343
H	-0.266802	2.399026	1.578899
H	-3.708711	-0.458013	0.134693
O	2.231957	0.194480	-1.658726
H	2.454172	1.068712	-1.303391
O	-1.700225	1.469202	-0.794800
H	-1.433776	2.068213	0.002319
H	2.910275	-0.509054	-1.251521
H	-2.617990	1.046984	-0.583445
O	-0.992581	2.889660	1.174318
H	-1.694650	2.872355	1.836314
O	3.720170	-1.532414	-0.685174
H	3.107953	-2.063187	-0.158688
O	-3.925976	0.386568	-0.280056
H	-4.359489	0.895338	0.417190
H	-0.360269	-1.146967	-1.400658

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	1.491543
B1	F2	1.401221
B1	F4	1.389588
B1	F3	1.392011
O5	H23	0.966569
H6	O13	1.006674
H7	O11	1.032928
H8	O19	0.965604
H9	O17	0.964968
H10	O21	0.965680
O11	H12	0.969497
O11	H15	1.058722
O13	H14	1.032089
O13	H16	1.032101
O17	H18	0.965111
O19	H20	0.966290
O21	H22	0.965884

Solvation input


CPCM Dielectric	-0.16988900Eh
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	-782.16750759	Eh
Nuclear Repulsion	675.00833912	Eh
Electronic Energy	-1457.17584671	Eh
One Electron Energy	-2413.96572743	Eh
Two Electron Energy	956.78988071	Eh
Potential Energy	-1559.39747585	Eh
Kinetic Energy	777.22996826	Eh
Virial Ratio	2.00635274

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.57313	1.70723	0.13410
y	11.92549	-9.14016	2.78534
z	-6.73807	6.43008	-0.30800
μ [Debye]			7.13107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16750759	Eh
Dispersion correction	-0.00831411	Eh
Final Single Point Energy	-782.1046475	Eh
CPCM Dielectric	-0.169889	Eh
Nuclear Repulsion	675.00833912	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF93_orca
B	0.099810	-1.167845	0.613569
F	1.006964	-2.235428	0.570046
F	-1.145722	-1.636912	1.022098
F	0.566629	-0.195873	1.490740
O	-0.004392	-0.534899	-0.733401
H	-1.029742	0.713226	-0.806348
H	1.298213	-0.056536	-1.299832
H	4.312811	-1.138860	-0.045764
H	-0.269667	2.398853	1.584691
H	-3.716807	-0.457170	0.123966
O	2.230979	0.195363	-1.665268
H	2.457507	1.070607	-1.314067
O	-1.696134	1.467621	-0.792017
H	-1.434868	2.065508	0.007541
H	2.909127	-0.508776	-1.258064
H	-2.616198	1.045620	-0.588951
O	-0.995282	2.888858	1.178867
H	-1.698342	2.871062	1.839798
O	3.711619	-1.535645	-0.689030
H	3.090988	-2.055971	-0.159793
O	-3.927238	0.389174	-0.290510
H	-4.362345	0.898976	0.404492
H	-0.359223	-1.148234	-1.391414

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	1.491914
B1	F2	1.401626
B1	F4	1.389992
B1	F3	1.392218
O5	H23	0.966988
H6	O13	1.006675
H7	O11	1.032981
H8	O19	0.965744
H9	O17	0.965047
H10	O21	0.965593
O11	H12	0.969902
O11	H15	1.059014
O13	H14	1.031999
O13	H16	1.032395
O17	H18	0.965111
O19	H20	0.967478
O21	H22	0.965528

Solvation input


CPCM Dielectric	-0.16997483Eh
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	-782.16758226	Eh
Nuclear Repulsion	674.88316115	Eh
Electronic Energy	-1457.05074341	Eh
One Electron Energy	-2413.71162394	Eh
Two Electron Energy	956.66088054	Eh
Potential Energy	-1559.39234691	Eh
Kinetic Energy	777.22476465	Eh
Virial Ratio	2.00635957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65904	1.75712	0.09808
y	11.93219	-9.14021	2.79198
z	-6.80169	6.47437	-0.32732
μ [Debye]			7.14959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16758226	Eh
Dispersion correction	-0.00831284	Eh
Final Single Point Energy	-782.10462787	Eh
CPCM Dielectric	-0.16997483	Eh
Nuclear Repulsion	674.88316115	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF93_orca
B	0.099555	-1.166787	0.614775
F	1.002731	-2.237879	0.571106
F	-1.145891	-1.632946	1.028873
F	0.572020	-0.192743	1.487824
O	-0.007116	-0.534978	-0.733399
H	-1.028385	0.714424	-0.806039
H	1.295982	-0.057550	-1.300126
H	4.314218	-1.136984	-0.049584
H	-0.270069	2.398020	1.587064
H	-3.713050	-0.457604	0.120775
O	2.229274	0.194140	-1.664818
H	2.455770	1.069770	-1.313646
O	-1.694407	1.469159	-0.791470
H	-1.434409	2.065755	0.008938
H	2.906464	-0.509694	-1.255465
H	-2.614472	1.046312	-0.591242
O	-0.995437	2.888690	1.181398
H	-1.698838	2.870215	1.841927
O	3.711158	-1.534554	-0.690689
H	3.093536	-2.056399	-0.159781
O	-3.924881	0.387605	-0.294229
H	-4.361538	0.896400	0.399600
H	-0.363516	-1.149660	-1.390424

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	1.492694
B1	F2	1.401739
B1	F4	1.390755
B1	F3	1.392809
O5	H23	0.967748
H6	O13	1.006689
H7	O11	1.033142
H8	O19	0.965794
H9	O17	0.965132
H10	O21	0.965132
O11	H12	0.970232
O11	H15	1.059027
O13	H14	1.031590
O13	H16	1.032187
O17	H18	0.965097
O19	H20	0.967286
O21	H22	0.964853

Solvation input


CPCM Dielectric	-0.16998339Eh
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	-782.16750856	Eh
Nuclear Repulsion	674.88601859	Eh
Electronic Energy	-1457.05352715	Eh
One Electron Energy	-2413.71569656	Eh
Two Electron Energy	956.66216942	Eh
Potential Energy	-1559.38987638	Eh
Kinetic Energy	777.22236782	Eh
Virial Ratio	2.00636258

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.65960	1.76060	0.10100
y	11.91776	-9.13541	2.78235
z	-6.81478	6.48323	-0.33155
μ [Debye]			7.12683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16750856	Eh
Dispersion correction	-0.00831474	Eh
Final Single Point Energy	-782.10461982	Eh
CPCM Dielectric	-0.16998339	Eh
Nuclear Repulsion	674.88601859	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF93_orca
B	0.103380	-1.164738	0.620638
F	1.009841	-2.234292	0.579666
F	-1.140981	-1.634978	1.035273
F	0.573032	-0.187395	1.492197
O	-0.006166	-0.535538	-0.728606
H	-1.025013	0.712919	-0.802290
H	1.295535	-0.058073	-1.300717
H	4.308039	-1.138027	-0.053270
H	-0.271250	2.397384	1.592752
H	-3.716956	-0.457824	0.111001
O	2.227044	0.194833	-1.669422
H	2.455200	1.069169	-1.316477
O	-1.690548	1.468292	-0.789100
H	-1.432146	2.065126	0.011159
H	2.906203	-0.510845	-1.265941
H	-2.610854	1.045814	-0.591472
O	-0.996548	2.887333	1.185957
H	-1.700875	2.868518	1.845463
O	3.704954	-1.535345	-0.694343
H	3.084115	-2.053204	-0.162738
O	-3.923848	0.389112	-0.303135
H	-4.362146	0.897168	0.389557
H	-0.361301	-1.152711	-1.384762

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	1.492767
B1	F2	1.402603
B1	F4	1.391182
B1	F3	1.393371
O5	H23	0.968279
H6	O13	1.006826
H7	O11	1.033254
H8	O19	0.965685
H9	O17	0.965189
H10	O21	0.965201
O11	H12	0.970097
O11	H15	1.059262
O13	H14	1.031211
O13	H16	1.031750
O17	H18	0.965080
O19	H20	0.967586
O21	H22	0.964390

Solvation input


CPCM Dielectric	-0.16994377Eh
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	-782.16756604	Eh
Nuclear Repulsion	674.88759033	Eh
Electronic Energy	-1457.05515637	Eh
One Electron Energy	-2413.71303970	Eh
Two Electron Energy	956.65788333	Eh
Potential Energy	-1559.38741759	Eh
Kinetic Energy	777.21985155	Eh
Virial Ratio	2.00636591

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69766	1.78646	0.08880
y	11.89656	-9.12453	2.77203
z	-6.87173	6.51974	-0.35198
μ [Debye]			7.10609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16756604	Eh
Dispersion correction	-0.00831669	Eh
Final Single Point Energy	-782.10462809	Eh
CPCM Dielectric	-0.16994377	Eh
Nuclear Repulsion	674.88759033	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF93_orca
B	0.103380	-1.164738	0.620638
F	1.009841	-2.234292	0.579666
F	-1.140981	-1.634978	1.035273
F	0.573032	-0.187395	1.492197
O	-0.006166	-0.535538	-0.728606
H	-1.025013	0.712919	-0.802290
H	1.295535	-0.058073	-1.300717
H	4.308039	-1.138027	-0.053270
H	-0.271250	2.397384	1.592752
H	-3.716956	-0.457824	0.111001
O	2.227044	0.194833	-1.669422
H	2.455200	1.069169	-1.316477
O	-1.690548	1.468292	-0.789100
H	-1.432146	2.065126	0.011159
H	2.906203	-0.510845	-1.265941
H	-2.610854	1.045814	-0.591472
O	-0.996548	2.887333	1.185957
H	-1.700875	2.868518	1.845463
O	3.704954	-1.535345	-0.694343
H	3.084115	-2.053204	-0.162738
O	-3.923848	0.389112	-0.303135
H	-4.362146	0.897168	0.389557
H	-0.361301	-1.152711	-1.384762

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	1.492767
B1	F2	1.402603
B1	F4	1.391182
B1	F3	1.393371
O5	H23	0.968279
H6	O13	1.006826
H7	O11	1.033254
H8	O19	0.965685
H9	O17	0.965189
H10	O21	0.965201
O11	H12	0.970097
O11	H15	1.059262
O13	H14	1.031211
O13	H16	1.031750
O17	H18	0.965080
O19	H20	0.967586
O21	H22	0.964390

Solvation input


CPCM Dielectric	-0.16995734Eh
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	-782.16755589	Eh
Nuclear Repulsion	674.88759033	Eh
Electronic Energy	-1457.05514622	Eh
One Electron Energy	-2413.71228324	Eh
Two Electron Energy	956.65713701	Eh
Potential Energy	-1559.38710292	Eh
Kinetic Energy	777.21954702	Eh
Virial Ratio	2.00636629

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69766	1.78685	0.08918
y	11.89656	-9.12474	2.77182
z	-6.87173	6.52004	-0.35168
μ [Debye]			7.10551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16755589	Eh
Dispersion correction	-0.00831669	Eh
Final Single Point Energy	-782.10461794	Eh
CPCM Dielectric	-0.16995734	Eh
Nuclear Repulsion	674.88759033	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF93_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498360
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