GENERAL INFO

Title: Terbufos_CONF344_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391006
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H21O2PS3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C7 1.842413
S1 C11 1.807792
S2 C11 1.815338
S2 P4 2.087933
S3 P4 1.928057
P4 O6 1.602072
P4 O5 1.594274
O5 C12 1.443805
O6 C13 1.442449
C7 C8 1.525461
C7 C10 1.521820
C7 C9 1.522152
C8 H18 1.090845
C8 H16 1.091970
C8 H17 1.091686
C9 H21 1.090410
C9 H20 1.092959
C9 H19 1.090397
C10 H24 1.090305
C10 H23 1.091144
C10 H22 1.092449
C11 H25 1.090222
C11 H26 1.091171
C12 C14 1.506824
C12 H27 1.091263
C12 H28 1.091209
C13 H29 1.091771
C13 H30 1.088583
C13 C15 1.508723
C14 H31 1.090103
C14 H33 1.090804
C14 H32 1.090208
C15 H35 1.090115
C15 H34 1.090182
C15 H36 1.090472

Solvation input

CPCM Dielectric -0.01873539Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2042.18565034 Eh
Nuclear Repulsion 1723.84706154 Eh
Electronic Energy -3766.03271188 Eh
One Electron Energy -6243.50468675 Eh
Two Electron Energy 2477.47197487 Eh
Potential Energy -4079.15726935 Eh
Kinetic Energy 2036.97161901 Eh
Virial Ratio 2.00255970
Dispersion correction -0.018159833 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.84520 -12.50239 0.34281
y -8.40005 8.52607 0.12601
z -7.42968 6.95212 -0.47756
μ [Debye] 1.52817

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.18565034 Eh
Final Single Point Energy -2042.20381017
CPCM Dielectric -0.01873539 Eh
Nuclear Repulsion 1723.84706154 Eh
Dispersion correction -0.018159833 Eh

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