GENERAL INFO

Title: Methomyl_Z_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382144
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H10N2O2S
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 C6 1.752368
S1 C10 1.806783
O2 N5 1.374796
O2 C9 1.371506
O3 C9 1.198574
N4 C8 1.438260
N4 H14 1.005632
N4 C9 1.344896
N5 C6 1.271801
C6 C7 1.491972
C7 H11 1.089986
C7 H13 1.089984
C7 H12 1.087599
C8 H17 1.091176
C8 H16 1.091155
C8 H15 1.085841
C10 H20 1.087644
C10 H18 1.088492
C10 H19 1.087647

Total SCF energy

Value Units
Total Energy -854.72992083 Eh
Nuclear Repulsion 628.18646365 Eh
Electronic Energy -1482.91638448 Eh
One Electron Energy -2418.47086115 Eh
Two Electron Energy 935.55447667 Eh
Potential Energy -1706.95097538 Eh
Kinetic Energy 852.22105455 Eh
Virial Ratio 2.00294391
Dispersion correction -0.005547692 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.43283 -2.83247 1.60037
y 9.08225 -7.30424 1.77801
z 0.02123 -0.01724 0.00399
μ [Debye] 6.08043

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -854.72992083 Eh
Final Single Point Energy -854.73546852
Nuclear Repulsion 628.18646365 Eh
Dispersion correction -0.005547692 Eh

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