GENERAL INFO

Title: Terbufos_CONF170_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391840
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 1.842053
S1 C11 1.797110
S2 P4 2.104494
S2 C11 1.824545
S3 P4 1.923361
P4 O6 1.593802
P4 O5 1.598235
O5 C12 1.432874
O6 C13 1.431518
C7 C8 1.522862
C7 C10 1.527591
C7 C9 1.523891
C8 H17 1.089561
C8 H16 1.092888
C8 H18 1.089728
C9 H21 1.092761
C9 H20 1.091142
C9 H19 1.089489
C10 H23 1.090620
C10 H22 1.090911
C10 H24 1.091731
C11 H25 1.089101
C11 H26 1.090229
C12 H28 1.090074
C12 H27 1.093588
C12 C14 1.510969
C13 H29 1.089872
C13 C15 1.511533
C13 H30 1.093381
C14 H31 1.088830
C14 H32 1.090598
C14 H33 1.089529
C15 H34 1.090656
C15 H35 1.087790
C15 H36 1.089492

Total SCF energy

Value Units
Total Energy -2042.17936795 Eh
Nuclear Repulsion 1726.30534777 Eh
Electronic Energy -3768.48471572 Eh
One Electron Energy -6247.50232622 Eh
Two Electron Energy 2479.01761050 Eh
Potential Energy -4079.19339667 Eh
Kinetic Energy 2037.01402873 Eh
Virial Ratio 2.00253574
Dispersion correction -0.018183131 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.29971 -15.39697 0.90274
y 2.81393 -3.27528 -0.46134
z 2.49711 -1.97756 0.51955
μ [Debye] 2.89554

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.17936795 Eh
Final Single Point Energy -2042.19755108
Nuclear Repulsion 1726.30534777 Eh
Dispersion correction -0.018183131 Eh

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