GENERAL INFO

Title: Cyanophos_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385432
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H10NO3PS
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 1.910384
P2 O3 1.631655
P2 O5 1.588701
P2 O4 1.584960
O3 C7 1.364716
O4 C13 1.439680
O5 C14 1.434538
N6 C15 1.154162
C7 C8 1.389803
C7 C9 1.390061
C8 H16 1.081917
C8 C10 1.380379
C9 C11 1.382415
C9 H17 1.081294
C10 C12 1.395296
C10 H18 1.081313
C11 C12 1.393494
C11 H19 1.081381
C12 C15 1.423619
C13 H20 1.088695
C13 H21 1.086041
C13 H22 1.089464
C14 H23 1.086316
C14 H24 1.089603
C14 H25 1.090071

Solvation input

CPCM Dielectric -0.02980892Eh

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 -1369.11013859 Eh
Nuclear Repulsion 1230.03702232 Eh
Electronic Energy -2599.14716092 Eh
One Electron Energy -4323.41131586 Eh
Two Electron Energy 1724.26415494 Eh
Potential Energy -2734.07358656 Eh
Kinetic Energy 1364.96344796 Eh
Virial Ratio 2.00303795
Dispersion correction -0.010680276 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.06847 -4.56580 2.50268
y -4.94077 3.52728 -1.41349
z 5.78631 -3.94119 1.84512
μ [Debye] 8.68157

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.11013859 Eh
Final Single Point Energy -1369.12081887
CPCM Dielectric -0.02980892 Eh
Nuclear Repulsion 1230.03702232 Eh
Dispersion correction -0.010680276 Eh

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