GENERAL INFO

Title: Terbufos_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391380
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 C11 1.794283
S1 C7 1.844926
S2 P4 2.083776
S2 C11 1.829486
S3 P4 1.927869
P4 O6 1.595189
P4 O5 1.601679
O5 C12 1.442030
O6 C13 1.440878
C7 C8 1.527487
C7 C9 1.523159
C7 C10 1.520686
C8 H18 1.091966
C8 H16 1.090963
C8 H17 1.091989
C9 H20 1.088928
C9 H19 1.093309
C9 H21 1.090321
C10 H22 1.090692
C10 H23 1.092733
C10 H24 1.090931
C11 H26 1.090074
C11 H25 1.090305
C12 C14 1.507381
C12 H28 1.089888
C12 H27 1.092850
C13 H29 1.089152
C13 C15 1.508287
C13 H30 1.091479
C14 H32 1.089796
C14 H33 1.090773
C14 H31 1.090495
C15 H36 1.090263
C15 H34 1.090992
C15 H35 1.090609

Solvation input

CPCM Dielectric -0.01620315Eh

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 -2042.19894062 Eh
Nuclear Repulsion 1729.33090666 Eh
Electronic Energy -3771.52984728 Eh
One Electron Energy -6254.45195959 Eh
Two Electron Energy 2482.92211231 Eh
Potential Energy -4079.16468490 Eh
Kinetic Energy 2036.96574428 Eh
Virial Ratio 2.00256911
Dispersion correction -0.018208305 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.74441 -8.30276 0.44165
y 7.03991 -7.13508 -0.09517
z 6.46642 -5.44763 1.01879
μ [Debye] 2.83277

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.19894062 Eh
Final Single Point Energy -2042.21714893
CPCM Dielectric -0.01620315 Eh
Nuclear Repulsion 1729.33090666 Eh
Dispersion correction -0.018208305 Eh

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