/6H2O/6Agua-BF3/basicity/water CONF16

Title:	/6H2O/6Agua-BF3/basicity/water CONF16_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498218
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 )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF16_orca
B	-0.012072	-0.268386	-0.994985
F	-0.678998	0.578332	-0.089705
F	0.818661	0.487435	-1.816959
F	0.777171	-1.180319	-0.259539
O	-1.038994	-0.966767	-1.766295
H	-2.167959	-1.501803	-1.173084
H	3.293402	1.815362	-0.280062
H	3.004401	-0.868888	2.080126
H	0.720928	3.337031	0.846731
H	-3.610825	-0.876041	1.996265
O	3.177324	1.707388	0.677942
H	2.212770	2.059212	0.914933
O	-3.050495	-1.913055	-0.725131
H	-3.757283	-1.900969	-1.390373
H	3.205370	0.672128	0.883247
H	-3.346506	-1.296219	0.056392
O	0.900028	2.496175	1.285957
H	0.281665	1.866517	0.880368
O	3.176499	-0.730014	1.139133
H	2.367611	-1.025636	0.687926
O	-3.716709	-0.399025	1.163904
H	-3.040849	0.290329	1.189639
H	-0.676065	-1.616516	-2.379959

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	1.461925
B1	F2	1.407570
B1	F3	1.391770
B1	F4	1.412589
O5	H23	0.964611
H6	O13	1.071756
H7	O11	0.971033
H8	O19	0.966629
H9	O17	0.965420
H10	O21	0.965184
O11	H15	1.055794
O11	H12	1.053712
O13	H16	1.038695
O13	H14	0.970692
O17	H18	0.971259
O19	H20	0.972255
O21	H22	0.965742

Solvation input


CPCM Dielectric	-0.14893757Eh
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	-782.16546584	Eh
Nuclear Repulsion	667.84883982	Eh
Electronic Energy	-1450.01430566	Eh
One Electron Energy	-2400.73325490	Eh
Two Electron Energy	950.71894924	Eh
Potential Energy	-1559.38504263	Eh
Kinetic Energy	777.21957679	Eh
Virial Ratio	2.00636357

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.61081	1.11790	-1.49290
y	1.25688	-1.16185	0.09503
z	7.77852	-6.51194	1.26658
μ [Debye]			4.98219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16546584	Eh
Dispersion correction	-0.00777497	Eh
Final Single Point Energy	-782.10151169	Eh
CPCM Dielectric	-0.14893757	Eh
Nuclear Repulsion	667.84883982	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF16_orca
B	-0.010257	-0.268554	-0.992184
F	-0.678520	0.577586	-0.086575
F	0.822644	0.487676	-1.810900
F	0.776546	-1.182847	-0.257011
O	-1.037333	-0.963731	-1.766083
H	-2.166546	-1.499309	-1.171959
H	3.289235	1.814661	-0.281805
H	2.998419	-0.869444	2.077124
H	0.721743	3.337388	0.845735
H	-3.615776	-0.874447	1.995797
O	3.177457	1.706621	0.675748
H	2.216117	2.062235	0.919712
O	-3.047149	-1.913457	-0.723774
H	-3.754021	-1.903858	-1.387669
H	3.204111	0.671112	0.881031
H	-3.344522	-1.299652	0.059632
O	0.900311	2.495526	1.283028
H	0.281817	1.866520	0.876703
O	3.174312	-0.730941	1.137831
H	2.368059	-1.027002	0.683374
O	-3.719010	-0.399137	1.162245
H	-3.043797	0.290576	1.189284
H	-0.674771	-1.611256	-2.382804

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	1.461874
B1	F2	1.408068
B1	F3	1.391368
B1	F4	1.412611
O5	H23	0.964927
H6	O13	1.071378
H7	O11	0.970090
H8	O19	0.965605
H9	O17	0.965320
H10	O21	0.965083
O11	H15	1.055997
O11	H12	1.053639
O13	H16	1.038707
O13	H14	0.969802
O17	H18	0.971228
O19	H20	0.971714
O21	H22	0.965582

Solvation input


CPCM Dielectric	-0.14872930Eh
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	-782.16554079	Eh
Nuclear Repulsion	668.07288027	Eh
Electronic Energy	-1450.23842105	Eh
One Electron Energy	-2401.17814840	Eh
Two Electron Energy	950.93972734	Eh
Potential Energy	-1559.39280902	Eh
Kinetic Energy	777.22726823	Eh
Virial Ratio	2.00635370

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62689	1.12290	-1.50399
y	1.26530	-1.16660	0.09870
z	7.75100	-6.48942	1.26158
μ [Debye]			4.99600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16554079	Eh
Dispersion correction	-0.00778014	Eh
Final Single Point Energy	-782.10154493	Eh
CPCM Dielectric	-0.1487293	Eh
Nuclear Repulsion	668.07288027	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF16_orca
B	-0.007165	-0.267126	-0.985912
F	-0.677127	0.578408	-0.079341
F	0.829257	0.489235	-1.799627
F	0.775224	-1.185480	-0.251028
O	-1.034214	-0.957137	-1.764065
H	-2.161507	-1.499799	-1.168744
H	3.290700	1.815004	-0.281367
H	2.991041	-0.872082	2.070699
H	0.725361	3.340005	0.842887
H	-3.623093	-0.874718	1.994624
O	3.174583	1.704581	0.674237
H	2.211189	2.055277	0.915140
O	-3.040009	-1.913790	-0.718469
H	-3.744620	-1.916479	-1.383405
H	3.203405	0.668463	0.877134
H	-3.343877	-1.295420	0.058960
O	0.900453	2.496899	1.278762
H	0.279929	1.869762	0.872624
O	3.170757	-0.733744	1.133307
H	2.366714	-1.029058	0.675663
O	-3.724674	-0.399378	1.161038
H	-3.051382	0.291833	1.190784
H	-0.671888	-1.599000	-2.387415

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	1.461666
B1	F2	1.409130
B1	F3	1.390617
B1	F4	1.412643
O5	H23	0.965315
H6	O13	1.070468
H7	O11	0.968946
H8	O19	0.964437
H9	O17	0.965128
H10	O21	0.964952
O11	H15	1.056191
O11	H12	1.053162
O13	H16	1.038804
O13	H14	0.968826
O17	H18	0.971236
O19	H20	0.971151
O21	H22	0.965391

Solvation input


CPCM Dielectric	-0.14851326Eh
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	-782.16565476	Eh
Nuclear Repulsion	668.52311565	Eh
Electronic Energy	-1450.68877042	Eh
One Electron Energy	-2402.06749856	Eh
Two Electron Energy	951.37872814	Eh
Potential Energy	-1559.40335633	Eh
Kinetic Energy	777.23770157	Eh
Virial Ratio	2.00634034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.64923	1.13291	-1.51633
y	1.25863	-1.16745	0.09118
z	7.67685	-6.44770	1.22915
μ [Debye]			4.96683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16565476	Eh
Dispersion correction	-0.00779073	Eh
Final Single Point Energy	-782.10157372	Eh
CPCM Dielectric	-0.14851326	Eh
Nuclear Repulsion	668.52311565	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF16_orca
B	-0.006835	-0.265212	-0.984619
F	-0.676837	0.580686	-0.078099
F	0.830336	0.490523	-1.797913
F	0.774227	-1.183949	-0.248780
O	-1.033473	-0.954660	-1.763344
H	-2.159757	-1.499459	-1.166962
H	3.290145	1.812491	-0.282424
H	2.991250	-0.874739	2.068643
H	0.725952	3.340356	0.841272
H	-3.627692	-0.873245	1.994275
O	3.174829	1.703463	0.673837
H	2.212213	2.056774	0.915412
O	-3.036875	-1.915772	-0.717176
H	-3.742049	-1.918773	-1.382003
H	3.201773	0.667687	0.878335
H	-3.341535	-1.299531	0.061975
O	0.901002	2.497505	1.277672
H	0.281138	1.869598	0.871399
O	3.169665	-0.735167	1.130706
H	2.364377	-1.029390	0.673883
O	-3.727207	-0.400049	1.159140
H	-3.054648	0.292003	1.189246
H	-0.670950	-1.594891	-2.387977

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	1.461416
B1	F2	1.409335
B1	F3	1.390481
B1	F4	1.412655
O5	H23	0.965135
H6	O13	1.070028
H7	O11	0.969340
H8	O19	0.964903
H9	O17	0.965135
H10	O21	0.965022
O11	H15	1.056114
O11	H12	1.053478
O13	H16	1.039061
O13	H14	0.969162
O17	H18	0.971368
O19	H20	0.971464
O21	H22	0.965494

Solvation input


CPCM Dielectric	-0.14848075Eh
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	-782.16571361	Eh
Nuclear Repulsion	668.62982770	Eh
Electronic Energy	-1450.79554131	Eh
One Electron Energy	-2402.27859926	Eh
Two Electron Energy	951.48305796	Eh
Potential Energy	-1559.39866154	Eh
Kinetic Energy	777.23294793	Eh
Virial Ratio	2.00634657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.65272	1.12943	-1.52330
y	1.24393	-1.15765	0.08628
z	7.66633	-6.43708	1.22924
μ [Debye]			4.98018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16571361	Eh
Dispersion correction	-0.00779369	Eh
Final Single Point Energy	-782.10157978	Eh
CPCM Dielectric	-0.14848075	Eh
Nuclear Repulsion	668.6298277	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF16_orca
B	-0.006835	-0.265212	-0.984619
F	-0.676837	0.580686	-0.078099
F	0.830336	0.490523	-1.797913
F	0.774227	-1.183949	-0.248780
O	-1.033473	-0.954660	-1.763344
H	-2.159757	-1.499459	-1.166962
H	3.290145	1.812491	-0.282424
H	2.991250	-0.874739	2.068643
H	0.725952	3.340356	0.841272
H	-3.627692	-0.873245	1.994275
O	3.174829	1.703463	0.673837
H	2.212213	2.056774	0.915412
O	-3.036875	-1.915772	-0.717176
H	-3.742049	-1.918773	-1.382003
H	3.201773	0.667687	0.878335
H	-3.341535	-1.299531	0.061975
O	0.901002	2.497505	1.277672
H	0.281138	1.869598	0.871399
O	3.169665	-0.735167	1.130706
H	2.364377	-1.029390	0.673883
O	-3.727207	-0.400049	1.159140
H	-3.054648	0.292003	1.189246
H	-0.670950	-1.594891	-2.387977

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	1.461416
B1	F2	1.409335
B1	F3	1.390481
B1	F4	1.412655
O5	H23	0.965135
H6	O13	1.070028
H7	O11	0.969340
H8	O19	0.964903
H9	O17	0.965135
H10	O21	0.965022
O11	H15	1.056114
O11	H12	1.053478
O13	H16	1.039061
O13	H14	0.969162
O17	H18	0.971368
O19	H20	0.971464
O21	H22	0.965494

Solvation input


CPCM Dielectric	-0.14848133Eh
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	-782.16572735	Eh
Nuclear Repulsion	668.62982770	Eh
Electronic Energy	-1450.79555505	Eh
One Electron Energy	-2402.27931244	Eh
Two Electron Energy	951.48375740	Eh
Potential Energy	-1559.39957600	Eh
Kinetic Energy	777.23384865	Eh
Virial Ratio	2.00634542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.65272	1.12921	-1.52351
y	1.24393	-1.15770	0.08623
z	7.66633	-6.43707	1.22926
μ [Debye]			4.98063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16572735	Eh
Dispersion correction	-0.00779369	Eh
Final Single Point Energy	-782.10159352	Eh
CPCM Dielectric	-0.14848133	Eh
Nuclear Repulsion	668.6298277	Eh

Report data

This HTML file

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