GENERAL INFO

Title: Terbufos_CONF145_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391524
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 1.848910
S1 C11 1.794169
S2 P4 2.086731
S2 C11 1.822258
S3 P4 1.929086
P4 O5 1.598446
P4 O6 1.599417
O5 C12 1.440033
O6 C13 1.438829
C7 C9 1.527233
C7 C10 1.524317
C7 C8 1.520681
C8 H18 1.090888
C8 H17 1.092539
C8 H16 1.090857
C9 H21 1.092265
C9 H20 1.090916
C9 H19 1.092456
C10 H23 1.093382
C10 H24 1.090937
C10 H22 1.089033
C11 H26 1.089433
C11 H25 1.091350
C12 H28 1.088243
C12 C14 1.509308
C12 H27 1.091705
C13 H29 1.089388
C13 H30 1.090926
C13 C15 1.508632
C14 H32 1.090230
C14 H31 1.090604
C14 H33 1.090107
C15 H36 1.090873
C15 H35 1.090645
C15 H34 1.090748

Solvation input

CPCM Dielectric -0.01576973Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2042.19637384 Eh
Nuclear Repulsion 1736.18100661 Eh
Electronic Energy -3778.37738045 Eh
One Electron Energy -6267.83595131 Eh
Two Electron Energy 2489.45857085 Eh
Potential Energy -4079.16742239 Eh
Kinetic Energy 2036.97104855 Eh
Virial Ratio 2.00256524
Dispersion correction -0.019122867 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.87161 -9.37000 0.50161
y 11.52870 -11.14143 0.38727
z 12.26268 -11.15187 1.11081
μ [Debye] 3.25062

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.19637384 Eh
Final Single Point Energy -2042.21549671
CPCM Dielectric -0.01576973 Eh
Nuclear Repulsion 1736.18100661 Eh
Dispersion correction -0.019122867 Eh

Report data Creative Commons License
This HTML file Creative Commons License