/7H2O/7H2O-BF3/water CONF61

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF61_orca
O	0.784721	1.290398	1.398105
H	1.611883	0.818645	0.953576
H	0.559815	2.112345	0.812832
H	2.487609	0.161682	-0.642365
O	0.730162	1.787941	-2.391791
H	0.354423	0.941634	-2.117730
O	-1.152413	-0.367486	0.985978
H	0.008711	0.649178	1.285307
H	1.682138	1.644053	-2.370844
H	-1.866636	-0.200259	1.612276
O	2.708904	0.156217	0.296563
H	2.679300	-0.804193	0.566801
O	-0.007604	-2.883029	1.580553
H	-0.424131	-2.011667	1.445892
H	-0.316234	-3.407200	0.833291
O	0.242550	3.218259	-0.143918
H	-0.712212	3.347181	-0.104793
H	0.402917	2.773749	-1.011769
O	2.607549	-2.364367	1.066214
H	1.661332	-2.568466	1.251975
H	3.033012	-2.381126	1.930482
B	-1.623724	-0.409641	-0.404853
F	-2.592623	-1.399342	-0.580791
F	-2.155939	0.824881	-0.802053
F	-0.503232	-0.706231	-1.206582

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	1.050882
O1	H3	1.033791
O1	H8	1.012955
H4	O11	0.964669
O5	H6	0.965673
O5	H9	0.963017
O7	H10	0.964535
O7	B22	1.469123
O11	H12	0.998144
O13	H15	0.963539
O13	H14	0.975141
O16	H17	0.964221
O16	H18	0.988166
O19	H21	0.963462
O19	H20	0.985642
B22	F25	1.409339
B22	F23	1.396147
B22	F24	1.401808

Solvation input


CPCM Dielectric	-0.08151398Eh
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	-858.02235137	Eh
Nuclear Repulsion	801.62604184	Eh
Electronic Energy	-1659.64839322	Eh
One Electron Energy	-2785.94233072	Eh
Two Electron Energy	1126.29393751	Eh
Potential Energy	-1710.72708710	Eh
Kinetic Energy	852.70473572	Eh
Virial Ratio	2.00623617

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.22615	-15.45365	1.77250
y	3.23168	-2.64378	0.58790
z	7.13810	-5.98062	1.15748
μ [Debye]			5.58452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02235137	Eh
Dispersion correction	-0.01003095	Eh
Final Single Point Energy	-857.94933992	Eh
CPCM Dielectric	-0.08151398	Eh
Nuclear Repulsion	801.62604184	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF61_orca
O	0.782472	1.289338	1.396677
H	1.609400	0.817180	0.951798
H	0.556883	2.111377	0.812073
H	2.484656	0.160170	-0.643561
O	0.732463	1.789906	-2.391660
H	0.355372	0.943775	-2.118938
O	-1.154271	-0.368863	0.987288
H	0.006234	0.647518	1.285724
H	1.684013	1.643261	-2.369962
H	-1.869543	-0.202033	1.612640
O	2.706866	0.155459	0.295120
H	2.680511	-0.804830	0.566923
O	-0.004652	-2.879162	1.581420
H	-0.424561	-2.010790	1.440959
H	-0.316245	-3.410619	0.841435
O	0.243302	3.219221	-0.143435
H	-0.711427	3.349342	-0.106394
H	0.405070	2.775453	-1.011500
O	2.607898	-2.364241	1.065437
H	1.661690	-2.566516	1.251985
H	3.034963	-2.383670	1.927992
B	-1.623064	-0.408950	-0.403843
F	-2.591271	-1.400008	-0.582110
F	-2.155193	0.825457	-0.799663
F	-0.501289	-0.704627	-1.204060

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	1.051028
O1	H3	1.033635
O1	H8	1.013306
H4	O11	0.964635
O5	H6	0.965667
O5	H9	0.963028
O7	H10	0.964630
O7	B22	1.468543
O11	H12	0.998362
O13	H15	0.962868
O13	H14	0.974742
O16	H17	0.964267
O16	H18	0.988249
O19	H21	0.962685
O19	H20	0.985406
B22	F25	1.409309
B22	F23	1.396925
B22	F24	1.401283

Solvation input


CPCM Dielectric	-0.08134535Eh
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	-858.02240436	Eh
Nuclear Repulsion	801.79490976	Eh
Electronic Energy	-1659.81731412	Eh
One Electron Energy	-2786.28561990	Eh
Two Electron Energy	1126.46830578	Eh
Potential Energy	-1710.73237579	Eh
Kinetic Energy	852.70997143	Eh
Virial Ratio	2.00623006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.21318	-15.45012	1.76306
y	3.21975	-2.64290	0.57685
z	7.12738	-5.97328	1.15410
μ [Debye]			5.55316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02240436	Eh
Dispersion correction	-0.01003432	Eh
Final Single Point Energy	-857.94935718	Eh
CPCM Dielectric	-0.08134535	Eh
Nuclear Repulsion	801.79490976	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF61_orca
O	0.782472	1.289338	1.396677
H	1.609400	0.817180	0.951798
H	0.556883	2.111377	0.812073
H	2.484656	0.160170	-0.643561
O	0.732463	1.789906	-2.391660
H	0.355372	0.943775	-2.118938
O	-1.154271	-0.368863	0.987288
H	0.006234	0.647518	1.285724
H	1.684013	1.643261	-2.369962
H	-1.869543	-0.202033	1.612640
O	2.706866	0.155459	0.295120
H	2.680511	-0.804830	0.566923
O	-0.004652	-2.879162	1.581420
H	-0.424561	-2.010790	1.440959
H	-0.316245	-3.410619	0.841435
O	0.243302	3.219221	-0.143435
H	-0.711427	3.349342	-0.106394
H	0.405070	2.775453	-1.011500
O	2.607898	-2.364241	1.065437
H	1.661690	-2.566516	1.251985
H	3.034963	-2.383670	1.927992
B	-1.623064	-0.408950	-0.403843
F	-2.591271	-1.400008	-0.582110
F	-2.155193	0.825457	-0.799663
F	-0.501289	-0.704627	-1.204060

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	1.051028
O1	H3	1.033635
O1	H8	1.013306
H4	O11	0.964635
O5	H6	0.965667
O5	H9	0.963028
O7	H10	0.964630
O7	B22	1.468543
O11	H12	0.998362
O13	H15	0.962868
O13	H14	0.974742
O16	H17	0.964267
O16	H18	0.988249
O19	H21	0.962685
O19	H20	0.985406
B22	F25	1.409309
B22	F23	1.396925
B22	F24	1.401283

Solvation input


CPCM Dielectric	-0.08137284Eh
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	-858.02236959	Eh
Nuclear Repulsion	801.79490976	Eh
Electronic Energy	-1659.81727935	Eh
One Electron Energy	-2786.28446776	Eh
Two Electron Energy	1126.46718841	Eh
Potential Energy	-1710.73143306	Eh
Kinetic Energy	852.70906346	Eh
Virial Ratio	2.00623109

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.21318	-15.45021	1.76297
y	3.21975	-2.64254	0.57721
z	7.12738	-5.97324	1.15415
μ [Debye]			5.55329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02236959	Eh
Dispersion correction	-0.01003432	Eh
Final Single Point Energy	-857.94932241	Eh
CPCM Dielectric	-0.08137284	Eh
Nuclear Repulsion	801.79490976	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-BF3/water CONF61_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496453
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