GENERAL INFO

Title: Phoxim_CONF92_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395796
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 1.909932
P2 O5 1.647488
P2 O3 1.583937
P2 O4 1.589540
O3 C8 1.446513
O4 C9 1.445967
O5 N6 1.370101
N6 C15 1.275239
N7 C19 1.151272
C8 H21 1.091680
C8 H20 1.087896
C8 C11 1.507987
C9 H23 1.091257
C9 H22 1.088007
C9 C12 1.508291
C10 C15 1.467159
C10 C14 1.393002
C10 C13 1.397529
C11 H25 1.089634
C11 H26 1.090236
C11 H24 1.090037
C12 H27 1.090467
C12 H29 1.090182
C12 H28 1.089778
C13 H30 1.081268
C13 C16 1.382155
C14 C17 1.387385
C14 H31 1.082710
C15 C19 1.438836
C16 H32 1.081656
C16 C18 1.390826
C17 C18 1.386061
C17 H33 1.081454
C18 H34 1.081894

Solvation input

CPCM Dielectric -0.02694564Eh

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 -1541.15131456 Eh
Nuclear Repulsion 1729.04708950 Eh
Electronic Energy -3270.19840406 Eh
One Electron Energy -5551.13744514 Eh
Two Electron Energy 2280.93904108 Eh
Potential Energy -3077.42664069 Eh
Kinetic Energy 1536.27532613 Eh
Virial Ratio 2.00317390
Dispersion correction -0.015182139 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.77630 2.68922 0.91292
y 11.24589 -9.49489 1.75100
z -11.40349 8.90098 -2.50251
μ [Debye] 8.10270

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1541.15131456 Eh
Final Single Point Energy -1541.16649669
CPCM Dielectric -0.02694564 Eh
Nuclear Repulsion 1729.0470895 Eh
Dispersion correction -0.015182139 Eh

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