/6H2O/6Agua-BF3/basicity/water CONF113

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF113_orca
B	-0.158656	-0.457334	-0.481359
F	0.691616	-1.432928	0.051090
F	-0.847943	0.196544	0.530477
F	0.648161	0.497105	-1.183114
O	-1.126942	-1.023889	-1.414860
H	-2.345131	-1.517666	-1.034081
H	2.057310	1.128073	-0.583201
H	3.480966	-0.445667	2.079892
H	2.136519	4.018219	0.861874
H	-4.966394	-0.331408	1.178046
O	2.939146	1.362633	-0.205950
H	2.845170	2.202139	0.393394
O	-3.331341	-1.857664	-0.783029
H	-3.834878	-1.099758	-0.281317
H	3.233028	0.552439	0.372517
H	-3.253049	-2.607275	-0.174320
O	2.770260	3.405084	1.254484
H	3.621969	3.855621	1.198851
O	3.573175	-0.658252	1.143304
H	2.846757	-1.265830	0.954444
O	-4.525512	0.007240	0.389325
H	-3.845540	0.603409	0.727404
H	-0.734242	-1.590211	-2.089726

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	F4	1.433307
B1	O5	1.459447
B1	F3	1.387979
B1	F2	1.399374
O5	H23	0.964561
H6	O13	1.072957
H7	O11	0.987406
H8	O19	0.964827
H9	O17	0.965249
H10	O21	0.964956
O11	H12	1.035768
O11	H15	1.037981
O13	H16	0.968800
O13	H14	1.039079
O17	H18	0.965136
O19	H20	0.965662
O21	H22	0.965441

Solvation input


CPCM Dielectric	-0.14874896Eh
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	-782.16234068	Eh
Nuclear Repulsion	642.97968950	Eh
Electronic Energy	-1425.14203019	Eh
One Electron Energy	-2352.16640414	Eh
Two Electron Energy	927.02437396	Eh
Potential Energy	-1559.40170963	Eh
Kinetic Energy	777.23936895	Eh
Virial Ratio	2.00633392

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.15864	-0.66538	-0.50674
y	4.12174	-3.31797	0.80376
z	4.64754	-2.52567	2.12187
μ [Debye]			5.90943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16234068	Eh
Dispersion correction	-0.00725137	Eh
Final Single Point Energy	-782.1006027	Eh
CPCM Dielectric	-0.14874896	Eh
Nuclear Repulsion	642.9796895	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF113_orca
B	-0.164022	-0.456984	-0.484883
F	0.673230	-1.438978	0.054618
F	-0.853567	0.203702	0.521292
F	0.653785	0.489126	-1.180984
O	-1.130870	-1.018954	-1.422357
H	-2.347468	-1.513690	-1.037072
H	2.060544	1.125810	-0.581305
H	3.482995	-0.446589	2.083068
H	2.135297	4.019383	0.861920
H	-4.963115	-0.333517	1.181471
O	2.942756	1.362000	-0.205872
H	2.847586	2.202018	0.392716
O	-3.331501	-1.858660	-0.783446
H	-3.833315	-1.100759	-0.279389
H	3.237154	0.552817	0.373924
H	-3.247419	-2.608163	-0.175454
O	2.769542	3.405058	1.251041
H	3.618560	3.860830	1.199972
O	3.575757	-0.658030	1.146066
H	2.848313	-1.264807	0.958075
O	-4.522821	0.006674	0.393033
H	-3.841137	0.600935	0.731091
H	-0.735857	-1.588589	-2.093385

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	F4	1.431254
B1	O5	1.459268
B1	F3	1.387215
B1	F2	1.398701
O5	H23	0.964779
H6	O13	1.073150
H7	O11	0.987438
H8	O19	0.965031
H9	O17	0.964923
H10	O21	0.964999
O11	H12	1.035855
O11	H15	1.038080
O13	H16	0.968751
O13	H14	1.039377
O17	H18	0.964970
O19	H20	0.965761
O21	H22	0.965465

Solvation input


CPCM Dielectric	-0.14881708Eh
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	-782.16229999	Eh
Nuclear Repulsion	642.95234598	Eh
Electronic Energy	-1425.11464597	Eh
One Electron Energy	-2352.11168378	Eh
Two Electron Energy	926.99703781	Eh
Potential Energy	-1559.40787326	Eh
Kinetic Energy	777.24557327	Eh
Virial Ratio	2.00632583

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21417	-0.69434	-0.48017
y	4.13502	-3.32289	0.81214
z	4.67294	-2.53428	2.13866
μ [Debye]			5.94150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16229999	Eh
Dispersion correction	-0.00724829	Eh
Final Single Point Energy	-782.10060593	Eh
CPCM Dielectric	-0.14881708	Eh
Nuclear Repulsion	642.95234598	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF113_orca
B	-0.164022	-0.456984	-0.484883
F	0.673230	-1.438978	0.054618
F	-0.853567	0.203702	0.521292
F	0.653785	0.489126	-1.180984
O	-1.130870	-1.018954	-1.422357
H	-2.347468	-1.513690	-1.037072
H	2.060544	1.125810	-0.581305
H	3.482995	-0.446589	2.083068
H	2.135297	4.019383	0.861920
H	-4.963115	-0.333517	1.181471
O	2.942756	1.362000	-0.205872
H	2.847586	2.202018	0.392716
O	-3.331501	-1.858660	-0.783446
H	-3.833315	-1.100759	-0.279389
H	3.237154	0.552817	0.373924
H	-3.247419	-2.608163	-0.175454
O	2.769542	3.405058	1.251041
H	3.618560	3.860830	1.199972
O	3.575757	-0.658030	1.146066
H	2.848313	-1.264807	0.958075
O	-4.522821	0.006674	0.393033
H	-3.841137	0.600935	0.731091
H	-0.735857	-1.588589	-2.093385

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	F4	1.431254
B1	O5	1.459268
B1	F3	1.387215
B1	F2	1.398701
O5	H23	0.964779
H6	O13	1.073150
H7	O11	0.987438
H8	O19	0.965031
H9	O17	0.964923
H10	O21	0.964999
O11	H12	1.035855
O11	H15	1.038080
O13	H16	0.968751
O13	H14	1.039377
O17	H18	0.964970
O19	H20	0.965761
O21	H22	0.965465

Solvation input


CPCM Dielectric	-0.14881650Eh
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	-782.16230959	Eh
Nuclear Repulsion	642.95234598	Eh
Electronic Energy	-1425.11465557	Eh
One Electron Energy	-2352.11152091	Eh
Two Electron Energy	926.99686534	Eh
Potential Energy	-1559.40830312	Eh
Kinetic Energy	777.24599353	Eh
Virial Ratio	2.00632530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.21417	-0.69421	-0.48004
y	4.13502	-3.32263	0.81240
z	4.67294	-2.53424	2.13869
μ [Debye]			5.94174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16230959	Eh
Dispersion correction	-0.00724829	Eh
Final Single Point Energy	-782.10061553	Eh
CPCM Dielectric	-0.1488165	Eh
Nuclear Repulsion	642.95234598	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF113_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498187
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 )

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