GENERAL INFO

Title: Quinalphos_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393288
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H15N2O3PS
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 1.910861
P2 O3 1.639849
P2 O5 1.588277
P2 O4 1.591500
O3 C10 1.341920
O4 C11 1.433804
O5 C12 1.432293
N6 C8 1.355919
N6 C10 1.288231
N7 C15 1.293581
N7 C9 1.356809
C8 C13 1.406472
C8 C9 1.413095
C9 C14 1.407151
C10 C15 1.425478
C11 C18 1.510642
C11 H20 1.089776
C11 H21 1.090281
C12 H23 1.092772
C12 H22 1.089959
C12 C19 1.509754
C13 C16 1.369531
C13 H24 1.081705
C14 H25 1.081665
C14 C17 1.368793
C15 H26 1.084451
C16 H27 1.081844
C16 C17 1.407934
C17 H34 1.081549
C18 H30 1.090394
C18 H28 1.090073
C18 H29 1.089724
C19 H32 1.089582
C19 H33 1.090355
C19 H31 1.089267

Total SCF energy

Value Units
Total Energy -1541.23088045 Eh
Nuclear Repulsion 1774.33820727 Eh
Electronic Energy -3315.56908772 Eh
One Electron Energy -5641.54778255 Eh
Two Electron Energy 2325.97869483 Eh
Potential Energy -3077.64763474 Eh
Kinetic Energy 1536.41675429 Eh
Virial Ratio 2.00313335
Dispersion correction -0.015312504 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.42651 -10.30091 0.12561
y 8.78638 -8.11115 0.67522
z -0.74827 0.26447 -0.48380
μ [Debye] 2.13536

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1541.23088045 Eh
Final Single Point Energy -1541.24619295
Nuclear Repulsion 1774.33820727 Eh
Dispersion correction -0.015312504 Eh

Report data Creative Commons License
This HTML file Creative Commons License