/7H2O/7H2O-BF3/water CONF124

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF124_orca
O	0.374688	2.003284	1.059801
H	0.980535	1.397183	1.632834
H	0.905734	2.323213	0.220008
H	1.211538	-0.228936	2.830473
O	1.701600	0.401234	-2.307442
H	1.525607	-0.201924	-1.575793
O	-1.416029	0.452877	0.122116
H	-0.372914	1.405804	0.713397
H	0.885721	0.342408	-2.849449
H	-2.317475	0.646307	0.398928
O	1.813753	0.464226	2.460377
H	2.368722	-0.009672	1.825491
O	0.156399	-1.424438	3.435283
H	-0.415307	-0.982396	4.070050
H	-0.427105	-1.632117	2.695008
O	1.616852	2.717047	-0.995531
H	1.025188	3.291070	-1.494795
H	1.672420	1.878092	-1.528238
O	-0.678045	0.088207	-3.659397
H	-1.134763	-0.421254	-2.978755
H	-0.508869	-0.549505	-4.359289
B	-1.146269	-0.959667	-0.045717
F	-1.619115	-1.723038	1.042915
F	-1.750386	-1.460094	-1.217288
F	0.242481	-1.140354	-0.144297

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.030910
O1	H3	1.043847
O1	H8	1.017785
H4	O11	0.990004
O5	H6	0.964408
O5	H9	0.981270
O7	H10	0.962624
O7	B22	1.447832
O11	H12	0.967290
O13	H15	0.965202
O13	H14	0.961862
O16	H18	0.995344
O16	H17	0.963760
O19	H21	0.961845
O19	H20	0.965099
B22	F25	1.403920
B22	F23	1.411183
B22	F24	1.409951

Solvation input


CPCM Dielectric	-0.07010875Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02132305	Eh
Nuclear Repulsion	793.89486424	Eh
Electronic Energy	-1651.91618729	Eh
One Electron Energy	-2771.32503842	Eh
Two Electron Energy	1119.40885113	Eh
Potential Energy	-1710.73202453	Eh
Kinetic Energy	852.71070148	Eh
Virial Ratio	2.00622793

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.34482	-9.84209	-0.49727
y	12.10884	-10.82850	1.28034
z	0.21173	-0.03838	0.17335
μ [Debye]			3.51889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02132305	Eh
Dispersion correction	-0.00951488	Eh
Final Single Point Energy	-857.94779369	Eh
CPCM Dielectric	-0.07010875	Eh
Nuclear Repulsion	793.89486424	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF124_orca
O	0.375174	2.002128	1.059899
H	0.978486	1.395711	1.636903
H	0.911646	2.317773	0.222379
H	1.211203	-0.227954	2.828794
O	1.697032	0.402887	-2.307366
H	1.521894	-0.200085	-1.575773
O	-1.414539	0.452083	0.122235
H	-0.373822	1.405411	0.712196
H	0.880322	0.343745	-2.848019
H	-2.316342	0.643073	0.400250
O	1.815136	0.463886	2.459994
H	2.371038	-0.009667	1.829978
O	0.152634	-1.422620	3.432008
H	-0.420844	-0.978402	4.065056
H	-0.429015	-1.630856	2.689902
O	1.618546	2.713092	-0.995978
H	1.029733	3.294532	-1.490618
H	1.666582	1.877198	-1.533330
O	-0.680955	0.089529	-3.663812
H	-1.140092	-0.417848	-2.983581
H	-0.501729	-0.553170	-4.357524
B	-1.142897	-0.960429	-0.043798
F	-1.610236	-1.722806	1.048218
F	-1.749945	-1.463282	-1.212698
F	0.245879	-1.136426	-0.144580

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.031824
O1	H3	1.043491
O1	H8	1.018805
H4	O11	0.989642
O5	H6	0.964094
O5	H9	0.981233
O7	H10	0.962818
O7	B22	1.447946
O11	H12	0.964469
O13	H15	0.965608
O13	H14	0.962786
O16	H18	0.994874
O16	H17	0.964076
O19	H21	0.962507
O19	H20	0.964859
B22	F25	1.403507
B22	F23	1.411426
B22	F24	1.409857

Solvation input


CPCM Dielectric	-0.06996872Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02143815	Eh
Nuclear Repulsion	794.19717437	Eh
Electronic Energy	-1652.21861252	Eh
One Electron Energy	-2771.92202820	Eh
Two Electron Energy	1119.70341568	Eh
Potential Energy	-1710.73555006	Eh
Kinetic Energy	852.71411191	Eh
Virial Ratio	2.00622404

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.31259	-9.81510	-0.50251
y	12.11020	-10.83471	1.27550
z	0.19478	-0.02175	0.17303
μ [Debye]			3.51224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02143815	Eh
Dispersion correction	-0.00952324	Eh
Final Single Point Energy	-857.94780044	Eh
CPCM Dielectric	-0.06996872	Eh
Nuclear Repulsion	794.19717437	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF124_orca
O	0.375174	2.002128	1.059899
H	0.978486	1.395711	1.636903
H	0.911646	2.317773	0.222379
H	1.211203	-0.227954	2.828794
O	1.697032	0.402887	-2.307366
H	1.521894	-0.200085	-1.575773
O	-1.414539	0.452083	0.122235
H	-0.373822	1.405411	0.712196
H	0.880322	0.343745	-2.848019
H	-2.316342	0.643073	0.400250
O	1.815136	0.463886	2.459994
H	2.371038	-0.009667	1.829978
O	0.152634	-1.422620	3.432008
H	-0.420844	-0.978402	4.065056
H	-0.429015	-1.630856	2.689902
O	1.618546	2.713092	-0.995978
H	1.029733	3.294532	-1.490618
H	1.666582	1.877198	-1.533330
O	-0.680955	0.089529	-3.663812
H	-1.140092	-0.417848	-2.983581
H	-0.501729	-0.553170	-4.357524
B	-1.142897	-0.960429	-0.043798
F	-1.610236	-1.722806	1.048218
F	-1.749945	-1.463282	-1.212698
F	0.245879	-1.136426	-0.144580

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.031824
O1	H3	1.043491
O1	H8	1.018805
H4	O11	0.989642
O5	H6	0.964094
O5	H9	0.981233
O7	H10	0.962818
O7	B22	1.447946
O11	H12	0.964469
O13	H15	0.965608
O13	H14	0.962786
O16	H18	0.994874
O16	H17	0.964076
O19	H21	0.962507
O19	H20	0.964859
B22	F25	1.403507
B22	F23	1.411426
B22	F24	1.409857

Solvation input


CPCM Dielectric	-0.06996834Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02143220	Eh
Nuclear Repulsion	794.19717437	Eh
Electronic Energy	-1652.21860657	Eh
One Electron Energy	-2771.92146671	Eh
Two Electron Energy	1119.70286014	Eh
Potential Energy	-1710.73516523	Eh
Kinetic Energy	852.71373302	Eh
Virial Ratio	2.00622448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.31259	-9.81497	-0.50238
y	12.11020	-10.83501	1.27519
z	0.19478	-0.02206	0.17272
μ [Debye]			3.51130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.0214322	Eh
Dispersion correction	-0.00952324	Eh
Final Single Point Energy	-857.94779449	Eh
CPCM Dielectric	-0.06996834	Eh
Nuclear Repulsion	794.19717437	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF124_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496333
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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