GENERAL INFO

Title: Cyanophos_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385438
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 1.911232
P2 O3 1.617968
P2 O4 1.594594
P2 O5 1.590217
O3 C7 1.379723
O4 C13 1.432390
O5 C14 1.434561
N6 C15 1.153646
C7 C8 1.386815
C7 C9 1.386512
C8 C10 1.381697
C8 H16 1.081533
C9 H17 1.081811
C9 C11 1.382684
C10 C12 1.394520
C10 H18 1.081127
C11 C12 1.394134
C11 H19 1.081157
C12 C15 1.424347
C13 H21 1.084957
C13 H22 1.088399
C13 H20 1.088817
C14 H24 1.089115
C14 H25 1.086025
C14 H23 1.090135

Solvation input

CPCM Dielectric -0.02984174Eh

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 -1369.10961456 Eh
Nuclear Repulsion 1233.43359740 Eh
Electronic Energy -2602.54321196 Eh
One Electron Energy -4330.21657520 Eh
Two Electron Energy 1727.67336324 Eh
Potential Energy -2734.09819586 Eh
Kinetic Energy 1364.98858129 Eh
Virial Ratio 2.00301910
Dispersion correction -0.010652568 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.28323 -2.84106 1.44218
y -2.20794 1.68004 -0.52790
z 6.09402 -5.23884 0.85518
μ [Debye] 4.46799

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.10961456 Eh
Final Single Point Energy -1369.12026713
CPCM Dielectric -0.02984174 Eh
Nuclear Repulsion 1233.4335974 Eh
Dispersion correction -0.010652568 Eh

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