GENERAL INFO

Title: Cyanophos_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385455
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 1.910189
P2 O3 1.622513
P2 O4 1.593110
P2 O5 1.592283
O3 C7 1.370526
O4 C13 1.424345
O5 C14 1.423983
N6 C15 1.151545
C7 C8 1.386826
C7 C9 1.387067
C8 C10 1.382131
C8 H16 1.080836
C9 H17 1.081136
C9 C11 1.382099
C10 C12 1.393329
C10 H18 1.081148
C11 C12 1.393547
C11 H19 1.081219
C12 C15 1.427366
C13 H21 1.090195
C13 H22 1.090318
C13 H20 1.086968
C14 H25 1.090639
C14 H23 1.090513
C14 H24 1.086805

Total SCF energy

Value Units
Total Energy -1369.10144904 Eh
Nuclear Repulsion 1233.19331614 Eh
Electronic Energy -2602.29476518 Eh
One Electron Energy -4329.94252756 Eh
Two Electron Energy 1727.64776237 Eh
Potential Energy -2734.13896411 Eh
Kinetic Energy 1365.03751507 Eh
Virial Ratio 2.00297716
Dispersion correction -0.010163686 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.60631 -6.48217 2.12415
y -0.75625 0.95357 0.19732
z 1.95800 -1.18932 0.76868
μ [Debye] 5.76366

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.10144904 Eh
Final Single Point Energy -1369.11161273
Nuclear Repulsion 1233.19331614 Eh
Dispersion correction -0.010163686 Eh

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