GENERAL INFO

Title: Terbufos_CONF593_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390871
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 1.851582
S1 C11 1.791672
S2 P4 2.090624
S2 C11 1.834288
S3 P4 1.923581
P4 O6 1.598418
P4 O5 1.600948
O5 C12 1.443728
O6 C13 1.445019
C7 C10 1.523311
C7 C8 1.526484
C7 C9 1.519644
C8 H18 1.090258
C8 H17 1.091849
C8 H16 1.091896
C9 H20 1.090666
C9 H19 1.090860
C9 H21 1.092232
C10 H22 1.090261
C10 H24 1.089606
C10 H23 1.092908
C11 H26 1.089423
C11 H25 1.088466
C12 H28 1.091316
C12 H27 1.088327
C12 C14 1.507853
C13 H30 1.092928
C13 H29 1.090854
C13 C15 1.506101
C14 H33 1.090342
C14 H32 1.089851
C14 H31 1.090115
C15 H36 1.089999
C15 H34 1.090022
C15 H35 1.090107

Solvation input

CPCM Dielectric -0.02081394Eh

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 -2042.18727301 Eh
Nuclear Repulsion 1699.17401314 Eh
Electronic Energy -3741.36128616 Eh
One Electron Energy -6193.11391686 Eh
Two Electron Energy 2451.75263070 Eh
Potential Energy -4079.14890223 Eh
Kinetic Energy 2036.96162921 Eh
Virial Ratio 2.00256541
Dispersion correction -0.018157922 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.79698 -15.21805 0.57892
y 6.69385 -5.89563 0.79822
z 14.07059 -11.91879 2.15181
μ [Debye] 6.01637

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.18727301 Eh
Final Single Point Energy -2042.20543094
CPCM Dielectric -0.02081394 Eh
Nuclear Repulsion 1699.17401314 Eh
Dispersion correction -0.018157922 Eh

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