GENERAL INFO

Title: Terbufos_CONF152_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391150
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 1.844874
S1 C11 1.794943
S2 C11 1.825567
S2 P4 2.089969
S3 P4 1.929062
P4 O6 1.603188
P4 O5 1.598350
O5 C12 1.443183
O6 C13 1.441855
C7 C8 1.521338
C7 C10 1.526269
C7 C9 1.521832
C8 H18 1.090066
C8 H17 1.092785
C8 H16 1.089819
C9 H20 1.092584
C9 H19 1.090846
C9 H21 1.089937
C10 H22 1.091078
C10 H23 1.091653
C10 H24 1.091304
C11 H26 1.090323
C11 H25 1.089242
C12 H27 1.091825
C12 H28 1.088304
C12 C14 1.509079
C13 C15 1.508007
C13 H29 1.089738
C13 H30 1.089881
C14 H31 1.090453
C14 H32 1.089813
C14 H33 1.089494
C15 H35 1.090072
C15 H36 1.090823
C15 H34 1.089825

Solvation input

CPCM Dielectric -0.01913581Eh

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 -2042.18484990 Eh
Nuclear Repulsion 1721.62082437 Eh
Electronic Energy -3763.80567427 Eh
One Electron Energy -6238.95859060 Eh
Two Electron Energy 2475.15291633 Eh
Potential Energy -4079.15890558 Eh
Kinetic Energy 2036.97405568 Eh
Virial Ratio 2.00255811
Dispersion correction -0.018365985 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.80265 -10.13006 0.67259
y 9.56636 -9.38830 0.17806
z 10.22220 -9.17711 1.04510
μ [Debye] 3.19126

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.1848499 Eh
Final Single Point Energy -2042.20321589
CPCM Dielectric -0.01913581 Eh
Nuclear Repulsion 1721.62082437 Eh
Dispersion correction -0.018365985 Eh

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