/6H2O/6Agua-BF3/basicity/water CONF18

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF18_orca
B	0.786550	0.966524	-0.315104
F	-0.073681	0.121437	-1.089600
F	0.205665	2.228056	-0.242713
F	0.918457	0.412955	0.953416
O	2.112769	1.025232	-0.923315
H	-1.618091	-0.101976	-0.496341
H	2.814377	-0.156844	-1.082433
H	1.613268	-3.238382	-0.083277
H	-3.878562	2.380917	0.625592
H	-1.176526	-0.548317	2.515071
O	3.329764	-1.090353	-1.184784
H	4.248286	-0.957841	-0.906415
O	-2.507504	-0.152930	-0.072604
H	-2.917809	0.798387	-0.123721
H	2.894334	-1.769165	-0.530076
H	-2.349594	-0.394093	0.927466
O	-3.473803	2.163251	-0.223123
H	-2.716558	2.758725	-0.284446
O	2.232024	-2.688216	0.408615
H	1.679502	-2.148057	0.985125
O	-2.106977	-0.730768	2.333977
H	-2.192687	-1.686132	2.437232
H	2.135770	1.523935	-1.742901

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	1.390730
B1	O5	1.460214
B1	F4	1.390317
B1	F2	1.433183
O5	H23	0.959664
H6	O13	0.986511
H7	O11	1.071232
H8	O19	0.963068
H9	O17	0.965156
H10	O21	0.965310
O11	H12	0.968882
O11	H15	1.038763
O13	H16	1.040786
O13	H14	1.037288
O17	H18	0.965282
O19	H20	0.964062
O21	H22	0.964743

Solvation input


CPCM Dielectric	-0.15385490Eh
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	-782.16307347	Eh
Nuclear Repulsion	667.84403833	Eh
Electronic Energy	-1450.00711180	Eh
One Electron Energy	-2400.58244730	Eh
Two Electron Energy	950.57533549	Eh
Potential Energy	-1559.42799546	Eh
Kinetic Energy	777.26492198	Eh
Virial Ratio	2.00630178

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.95495	3.94106	-0.01388
y	-8.40183	6.20775	-2.19408
z	2.84133	-1.85255	0.98878
μ [Debye]			6.11716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16307347	Eh
Dispersion correction	-0.00774737	Eh
Final Single Point Energy	-782.10184154	Eh
CPCM Dielectric	-0.1538549	Eh
Nuclear Repulsion	667.84403833	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF18_orca
B	0.783951	0.967269	-0.316993
F	-0.076958	0.125842	-1.094849
F	0.204958	2.229985	-0.245528
F	0.912161	0.411779	0.952322
O	2.112110	1.025363	-0.923091
H	-1.615912	-0.102697	-0.498522
H	2.814953	-0.156772	-1.080290
H	1.609129	-3.238563	-0.085796
H	-3.882908	2.381517	0.624389
H	-1.171449	-0.549614	2.513129
O	3.330658	-1.090157	-1.181390
H	4.249299	-0.957939	-0.902389
O	-2.505000	-0.153220	-0.072484
H	-2.915264	0.798679	-0.121512
H	2.894866	-1.768878	-0.526211
H	-2.346718	-0.397167	0.926693
O	-3.471578	2.163737	-0.221349
H	-2.718176	2.764305	-0.283531
O	2.230085	-2.690377	0.408846
H	1.677606	-2.151711	0.988151
O	-2.102349	-0.732208	2.334139
H	-2.189298	-1.687665	2.439646
H	2.134777	1.524834	-1.747635

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	1.390968
B1	O5	1.461074
B1	F4	1.391462
B1	F2	1.433256
O5	H23	0.964291
H6	O13	0.987187
H7	O11	1.071158
H8	O19	0.964762
H9	O17	0.965346
H10	O21	0.965377
O11	H12	0.969136
O11	H15	1.039152
O13	H16	1.040633
O13	H14	1.037705
O17	H18	0.965486
O19	H20	0.964877
O21	H22	0.965189

Solvation input


CPCM Dielectric	-0.15374761Eh
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	-782.16304065	Eh
Nuclear Repulsion	667.77084039	Eh
Electronic Energy	-1449.93388105	Eh
One Electron Energy	-2400.45810482	Eh
Two Electron Energy	950.52422377	Eh
Potential Energy	-1559.39815276	Eh
Kinetic Energy	777.23511211	Eh
Virial Ratio	2.00634033

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.93373	3.92180	-0.01192
y	-8.41254	6.21726	-2.19528
z	2.86094	-1.87217	0.98877
μ [Debye]			6.11992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16304065	Eh
Dispersion correction	-0.00774566	Eh
Final Single Point Energy	-782.10180986	Eh
CPCM Dielectric	-0.15374761	Eh
Nuclear Repulsion	667.77084039	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF18_orca
B	0.779170	0.969609	-0.322201
F	-0.081747	0.130287	-1.102608
F	0.201359	2.233170	-0.250776
F	0.904298	0.412335	0.947911
O	2.109991	1.026445	-0.924448
H	-1.612211	-0.101280	-0.501273
H	2.815162	-0.155645	-1.075641
H	1.604364	-3.239112	-0.087335
H	-3.885530	2.381413	0.625154
H	-1.162139	-0.554002	2.511209
O	3.331686	-1.088830	-1.174043
H	4.248980	-0.958120	-0.889424
O	-2.500470	-0.151914	-0.071731
H	-2.913182	0.799242	-0.122264
H	2.891446	-1.769637	-0.523314
H	-2.340986	-0.393860	0.927294
O	-3.469342	2.164728	-0.218449
H	-2.718586	2.768423	-0.281438
O	2.226284	-2.692803	0.409770
H	1.672720	-2.156417	0.990826
O	-2.093303	-0.737066	2.334147
H	-2.180555	-1.692749	2.438457
H	2.131466	1.522110	-1.753853

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	1.391242
B1	O5	1.461854
B1	F4	1.392622
B1	F2	1.433414
O5	H23	0.966467
H6	O13	0.987965
H7	O11	1.071128
H8	O19	0.965583
H9	O17	0.965314
H10	O21	0.965365
O11	H12	0.969289
O11	H15	1.039595
O13	H16	1.040204
O13	H14	1.038067
O17	H18	0.965427
O19	H20	0.965282
O21	H22	0.965310

Solvation input


CPCM Dielectric	-0.15359760Eh
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	-782.16307208	Eh
Nuclear Repulsion	667.83918560	Eh
Electronic Energy	-1450.00225768	Eh
One Electron Energy	-2400.60543841	Eh
Two Electron Energy	950.60318073	Eh
Potential Energy	-1559.38656800	Eh
Kinetic Energy	777.22349592	Eh
Virial Ratio	2.00635541

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.89679	3.88970	-0.00709
y	-8.43591	6.23426	-2.20164
z	2.90286	-1.91271	0.99014
μ [Debye]			6.13604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16307208	Eh
Dispersion correction	-0.00774768	Eh
Final Single Point Energy	-782.1018242	Eh
CPCM Dielectric	-0.1535976	Eh
Nuclear Repulsion	667.8391856	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF18_orca
B	0.779170	0.969609	-0.322201
F	-0.081747	0.130287	-1.102608
F	0.201359	2.233170	-0.250776
F	0.904298	0.412335	0.947911
O	2.109991	1.026445	-0.924448
H	-1.612211	-0.101280	-0.501273
H	2.815162	-0.155645	-1.075641
H	1.604364	-3.239112	-0.087335
H	-3.885530	2.381413	0.625154
H	-1.162139	-0.554002	2.511209
O	3.331686	-1.088830	-1.174043
H	4.248980	-0.958120	-0.889424
O	-2.500470	-0.151914	-0.071731
H	-2.913182	0.799242	-0.122264
H	2.891446	-1.769637	-0.523314
H	-2.340986	-0.393860	0.927294
O	-3.469342	2.164728	-0.218449
H	-2.718586	2.768423	-0.281438
O	2.226284	-2.692803	0.409770
H	1.672720	-2.156417	0.990826
O	-2.093303	-0.737066	2.334147
H	-2.180555	-1.692749	2.438457
H	2.131466	1.522110	-1.753853

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	1.391242
B1	O5	1.461854
B1	F4	1.392622
B1	F2	1.433414
O5	H23	0.966467
H6	O13	0.987965
H7	O11	1.071128
H8	O19	0.965583
H9	O17	0.965314
H10	O21	0.965365
O11	H12	0.969289
O11	H15	1.039595
O13	H16	1.040204
O13	H14	1.038067
O17	H18	0.965427
O19	H20	0.965282
O21	H22	0.965310

Solvation input


CPCM Dielectric	-0.15359646Eh
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	-782.16308679	Eh
Nuclear Repulsion	667.83918560	Eh
Electronic Energy	-1450.00227239	Eh
One Electron Energy	-2400.60618754	Eh
Two Electron Energy	950.60391515	Eh
Potential Energy	-1559.38760468	Eh
Kinetic Energy	777.22451789	Eh
Virial Ratio	2.00635411

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.89679	3.88979	-0.00700
y	-8.43591	6.23417	-2.20174
z	2.90286	-1.91272	0.99014
μ [Debye]			6.13625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16308679	Eh
Dispersion correction	-0.00774768	Eh
Final Single Point Energy	-782.10183891	Eh
CPCM Dielectric	-0.15359646	Eh
Nuclear Repulsion	667.8391856	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498222
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 )

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