GENERAL INFO

Title: /15H2O/15-agua-BF3/water CONF12_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496677
Program: Orca 5.0.4 - RELEASE
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30BF3O15
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]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
B1 F2 1.415412
B1 F4 1.416730
B1 F3 1.395619
B1 O5 1.448354
O5 H47 0.963319
H6 O14 1.001648
H7 O16 0.967242
O8 H9 0.974970
O8 H12 0.963236
O10 H11 1.047012
O10 H49 1.030438
O10 H13 1.030582
O14 H15 0.963591
O16 H17 0.987036
O18 H19 0.982310
O18 H20 0.963437
O21 H22 0.976476
O21 H23 0.983257
O24 H25 0.979573
O24 H26 0.991389
O27 H29 0.988071
O27 H28 0.963340
O30 H32 0.978754
O30 H31 0.977001
O33 H34 0.986693
O33 H35 0.969270
O36 H38 0.989799
O36 H37 0.963355
O39 H41 0.980940
O39 H40 0.964167
O42 H44 0.962348
O42 H43 0.990416
O45 H48 0.962585
O45 H46 0.980390

Solvation input

CPCM Dielectric -0.10403052Eh

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 -1468.36159250 Eh
Nuclear Repulsion 2139.26410728 Eh
Electronic Energy -3607.62569977 Eh
One Electron Energy -6298.89724717 Eh
Two Electron Energy 2691.27154739 Eh
Potential Energy -2927.47411301 Eh
Kinetic Energy 1459.11252051 Eh
Virial Ratio 2.00633883

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.16232 -7.02733 -0.86500
y 2.77015 -0.77520 1.99495
z 20.44425 -18.89217 1.55208
μ [Debye] 6.79046

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1468.3615925 Eh
Dispersion correction -0.02375766 Eh
Final Single Point Energy -1468.21235913 Eh
CPCM Dielectric -0.10403052 Eh
Nuclear Repulsion 2139.26410728 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
B1 F2 1.415480
B1 F4 1.416717
B1 F3 1.395485
B1 O5 1.448461
O5 H47 0.963308
H6 O14 1.001595
H7 O16 0.967232
O8 H9 0.974812
O8 H12 0.962319
O10 H11 1.046889
O10 H49 1.030474
O10 H13 1.030714
O14 H15 0.963561
O16 H17 0.987019
O18 H19 0.982494
O18 H20 0.962155
O21 H22 0.976365
O21 H23 0.983585
O24 H25 0.979404
O24 H26 0.991415
O27 H29 0.988154
O27 H28 0.963018
O30 H32 0.978725
O30 H31 0.976969
O33 H34 0.986663
O33 H35 0.969267
O36 H38 0.989785
O36 H37 0.963348
O39 H41 0.980946
O39 H40 0.964183
O42 H44 0.962306
O42 H43 0.990461
O45 H48 0.962600
O45 H46 0.980366

Solvation input

CPCM Dielectric -0.10410371Eh

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 -1468.36156350 Eh
Nuclear Repulsion 2139.05092162 Eh
Electronic Energy -3607.41248511 Eh
One Electron Energy -6298.45296895 Eh
Two Electron Energy 2691.04048384 Eh
Potential Energy -2927.47835436 Eh
Kinetic Energy 1459.11679086 Eh
Virial Ratio 2.00633587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.14959 -7.02886 -0.87926
y 2.77239 -0.77215 2.00024
z 20.44895 -18.89256 1.55639
μ [Debye] 6.81865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1468.3615635 Eh
Dispersion correction -0.02375319 Eh
Final Single Point Energy -1468.21237094 Eh
CPCM Dielectric -0.10410371 Eh
Nuclear Repulsion 2139.05092162 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
B1 F2 1.415480
B1 F4 1.416717
B1 F3 1.395485
B1 O5 1.448461
O5 H47 0.963308
H6 O14 1.001595
H7 O16 0.967232
O8 H9 0.974812
O8 H12 0.962319
O10 H11 1.046889
O10 H49 1.030474
O10 H13 1.030714
O14 H15 0.963561
O16 H17 0.987019
O18 H19 0.982494
O18 H20 0.962155
O21 H22 0.976365
O21 H23 0.983585
O24 H25 0.979404
O24 H26 0.991415
O27 H29 0.988154
O27 H28 0.963018
O30 H32 0.978725
O30 H31 0.976969
O33 H34 0.986663
O33 H35 0.969267
O36 H38 0.989785
O36 H37 0.963348
O39 H41 0.980946
O39 H40 0.964183
O42 H44 0.962306
O42 H43 0.990461
O45 H48 0.962600
O45 H46 0.980366

Solvation input

CPCM Dielectric -0.10410358Eh

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 -1468.36154918 Eh
Nuclear Repulsion 2139.05092162 Eh
Electronic Energy -3607.41247079 Eh
One Electron Energy -6298.45229976 Eh
Two Electron Energy 2691.03982897 Eh
Potential Energy -2927.47742846 Eh
Kinetic Energy 1459.11587928 Eh
Virial Ratio 2.00633649

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.14959 -7.02874 -0.87915
y 2.77239 -0.77222 2.00016
z 20.44895 -18.89257 1.55638
μ [Debye] 6.81840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1468.36154918 Eh
Dispersion correction -0.02375319 Eh
Final Single Point Energy -1468.21235662 Eh
CPCM Dielectric -0.10410358 Eh
Nuclear Repulsion 2139.05092162 Eh

Report data Creative Commons License
This HTML file Creative Commons License