GENERAL INFO

Title: Cyanophos_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385433
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 1.915214
P2 O3 1.623836
P2 O5 1.589006
P2 O4 1.590172
O3 C7 1.377571
O4 C13 1.434206
O5 C14 1.433499
N6 C15 1.153704
C7 C9 1.386503
C7 C8 1.387301
C8 H16 1.081138
C8 C10 1.381918
C9 H17 1.080640
C9 C11 1.383024
C10 C12 1.394404
C10 H18 1.080950
C11 C12 1.393480
C11 H19 1.080896
C12 C15 1.424262
C13 H22 1.085776
C13 H20 1.088586
C13 H21 1.088497
C14 H23 1.085855
C14 H24 1.089005
C14 H25 1.088825

Solvation input

CPCM Dielectric -0.02572453Eh

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 -1369.10873724 Eh
Nuclear Repulsion 1231.11299335 Eh
Electronic Energy -2600.22173059 Eh
One Electron Energy -4325.95255236 Eh
Two Electron Energy 1725.73082177 Eh
Potential Energy -2734.09797128 Eh
Kinetic Energy 1364.98923404 Eh
Virial Ratio 2.00301797
Dispersion correction -0.010207242 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.48698 -5.92185 2.56513
y -1.67869 1.52258 -0.15612
z 1.60812 -0.51460 1.09352
μ [Debye] 7.09888

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.10873724 Eh
Final Single Point Energy -1369.11894448
CPCM Dielectric -0.02572453 Eh
Nuclear Repulsion 1231.11299335 Eh
Dispersion correction -0.010207242 Eh

Report data Creative Commons License
This HTML file Creative Commons License