GENERAL INFO

Title: Phorate_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311416
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H17O2PS3
Calculation type: Single point
Method:

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 P4 2.088761
S1 C9 1.821596
S2 C10 1.811873
S2 C9 1.799572
S3 P4 1.923428
P4 O5 1.603853
P4 O6 1.597050
O5 C7 1.431426
O6 C8 1.432553
C7 C11 1.512587
C7 H14 1.092624
C7 H15 1.089794
C8 C12 1.511872
C8 H16 1.091934
C8 H17 1.089336
C9 H19 1.090406
C9 H18 1.090117
C10 C13 1.517430
C10 H21 1.091536
C10 H20 1.091451
C11 H23 1.090547
C11 H22 1.089829
C11 H24 1.089460
C12 H27 1.090407
C12 H25 1.089895
C12 H26 1.089523
C13 H29 1.091023
C13 H30 1.090427
C13 H28 1.089714

Total SCF energy

Value Units
Total Energy -1963.54583457 Eh
Nuclear Repulsion 1449.49769571 Eh
Electronic Energy -3413.04353028 Eh
One Electron Energy -5590.36400895 Eh
Two Electron Energy 2177.32047868 Eh
Potential Energy -3922.33892376 Eh
Kinetic Energy 1958.79308919 Eh
Virial Ratio 2.00242636
Dispersion correction -0.014032419 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.06063 -0.99833 0.06230
y -1.27165 1.31808 0.04643
z -6.59600 5.83582 -0.76018
μ [Debye] 1.94228

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1963.54583457 Eh
Nuclear Repulsion 1449.49769571 Eh
Dispersion correction -0.014032419 Eh

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