GENERAL INFO

Title: Cyanophos_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385454
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 1.897690
P2 O3 1.637768
P2 O4 1.590502
P2 O5 1.595074
O3 C7 1.360673
O4 C13 1.426826
O5 C14 1.424273
N6 C15 1.151595
C7 C8 1.389653
C7 C9 1.390166
C8 H16 1.081444
C8 C10 1.380105
C9 C11 1.382845
C9 H17 1.081054
C10 C12 1.393924
C10 H18 1.081190
C11 C12 1.392262
C11 H19 1.081153
C12 C15 1.426923
C13 H20 1.089397
C13 H21 1.086868
C13 H22 1.090801
C14 H23 1.086783
C14 H24 1.090606
C14 H25 1.090549

Total SCF energy

Value Units
Total Energy -1369.09947685 Eh
Nuclear Repulsion 1229.77808885 Eh
Electronic Energy -2598.87756571 Eh
One Electron Energy -4322.91468115 Eh
Two Electron Energy 1724.03711544 Eh
Potential Energy -2734.11894459 Eh
Kinetic Energy 1365.01946774 Eh
Virial Ratio 2.00298898
Dispersion correction -0.010554191 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.32646 -5.22488 2.10158
y -4.76161 3.91033 -0.85128
z 5.70588 -4.43668 1.26921
μ [Debye] 6.60486

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.09947685 Eh
Final Single Point Energy -1369.11003104
Nuclear Repulsion 1229.77808885 Eh
Dispersion correction -0.010554191 Eh

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