GENERAL INFO

Title: Phoxim_CONF93_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395795
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H15N2O3PS
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 P2 1.911553
P2 O4 1.585005
P2 O3 1.584223
P2 O5 1.652177
O3 C8 1.449145
O4 C9 1.446557
O5 N6 1.362582
N6 C15 1.276163
N7 C19 1.150497
C8 H21 1.091775
C8 H20 1.088708
C8 C11 1.507688
C9 H22 1.091205
C9 H23 1.087770
C9 C12 1.508284
C10 C14 1.397158
C10 C13 1.393575
C10 C15 1.466152
C11 H24 1.089681
C11 H26 1.090286
C11 H25 1.090294
C12 H27 1.089719
C12 H28 1.090871
C12 H29 1.089983
C13 C16 1.386898
C13 H30 1.082807
C14 C17 1.382039
C14 H31 1.081463
C15 C19 1.438830
C16 H32 1.081552
C16 C18 1.386184
C17 H33 1.081711
C17 C18 1.391003
C18 H34 1.081870

Solvation input

CPCM Dielectric -0.02462057Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1541.15099383 Eh
Nuclear Repulsion 1708.42389381 Eh
Electronic Energy -3249.57488764 Eh
One Electron Energy -5510.05342420 Eh
Two Electron Energy 2260.47853655 Eh
Potential Energy -3077.43320150 Eh
Kinetic Energy 1536.28220767 Eh
Virial Ratio 2.00316920
Dispersion correction -0.014546496 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.38602 12.40229 0.01628
y 4.54240 -3.56680 0.97560
z 3.77168 -3.21570 0.55598
μ [Debye] 2.85450

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1541.15099383 Eh
Final Single Point Energy -1541.16554033
CPCM Dielectric -0.02462057 Eh
Nuclear Repulsion 1708.42389381 Eh
Dispersion correction -0.014546496 Eh

Report data Creative Commons License
This HTML file Creative Commons License