GENERAL INFO

Title: Terbufos_CONF433_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390955
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 1.849936
S1 C11 1.793053
S2 C11 1.838414
S2 P4 2.073328
S3 P4 1.925685
P4 O5 1.596571
P4 O6 1.602634
O5 C12 1.445802
O6 C13 1.441238
C7 C10 1.520169
C7 C8 1.523582
C7 C9 1.526416
C8 H16 1.093079
C8 H18 1.090549
C8 H17 1.089425
C9 H21 1.092020
C9 H19 1.090414
C9 H20 1.091773
C10 H24 1.092222
C10 H23 1.090863
C10 H22 1.090580
C11 H25 1.089035
C11 H26 1.089598
C12 H28 1.088135
C12 C14 1.508847
C12 H27 1.091591
C13 H30 1.091887
C13 C15 1.505089
C13 H29 1.092642
C14 H31 1.089705
C14 H33 1.090457
C14 H32 1.090044
C15 H35 1.089498
C15 H34 1.090174
C15 H36 1.089986

Solvation input

CPCM Dielectric -0.01932647Eh

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 -2042.18826030 Eh
Nuclear Repulsion 1715.03070315 Eh
Electronic Energy -3757.21896345 Eh
One Electron Energy -6225.31778517 Eh
Two Electron Energy 2468.09882172 Eh
Potential Energy -4079.15264009 Eh
Kinetic Energy 2036.96437979 Eh
Virial Ratio 2.00256454
Dispersion correction -0.018486014 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.64271 -14.55923 1.08348
y 10.42711 -10.18744 0.23967
z 9.71497 -8.33543 1.37954
μ [Debye] 4.50014

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.1882603 Eh
Final Single Point Energy -2042.20674632
CPCM Dielectric -0.01932647 Eh
Nuclear Repulsion 1715.03070315 Eh
Dispersion correction -0.018486014 Eh

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