GENERAL INFO

Title: Cyanophos_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385448
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 1.915571
P2 O3 1.621483
P2 O5 1.588067
P2 O4 1.589733
O3 C7 1.372165
O4 C13 1.432360
O5 C14 1.431328
N6 C15 1.151937
C7 C9 1.386958
C7 C8 1.387262
C8 H16 1.081630
C8 C10 1.382384
C9 H17 1.081336
C9 C11 1.382709
C10 C12 1.394115
C10 H18 1.081514
C11 C12 1.394188
C11 H19 1.081452
C12 C15 1.426249
C13 H21 1.089707
C13 H22 1.090079
C13 H20 1.086449
C14 H23 1.086557
C14 H24 1.089568
C14 H25 1.090113

Solvation input

CPCM Dielectric -0.02258303Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1369.11677313 Eh
Nuclear Repulsion 1230.00698598 Eh
Electronic Energy -2599.12375911 Eh
One Electron Energy -4323.73475744 Eh
Two Electron Energy 1724.61099833 Eh
Potential Energy -2734.10934342 Eh
Kinetic Energy 1364.99257029 Eh
Virial Ratio 2.00302141
Dispersion correction -0.010220915 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.07579 -6.36846 2.70733
y -1.24193 1.07202 -0.16990
z 2.02301 -0.89201 1.13100
μ [Debye] 7.47033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.11677313 Eh
Final Single Point Energy -1369.12699404
CPCM Dielectric -0.02258303 Eh
Nuclear Repulsion 1230.00698598 Eh
Dispersion correction -0.010220915 Eh

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