GENERAL INFO

Title: Oxamyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381920
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H13N3O3S
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 C11 1.746617
S1 C12 1.809521
O2 C8 1.213291
O3 N6 1.370052
O3 C13 1.371260
O4 C13 1.195851
N5 C8 1.348788
N5 C9 1.446409
N5 C10 1.449699
N6 C11 1.268238
N7 H24 1.005024
N7 C14 1.438933
N7 C13 1.348747
C8 C11 1.509426
C9 H15 1.091578
C9 H16 1.092193
C9 H17 1.084966
C10 H19 1.086299
C10 H18 1.089919
C10 H20 1.090740
C12 H23 1.088417
C12 H21 1.087941
C12 H22 1.084985
C14 H25 1.090698
C14 H26 1.085912
C14 H27 1.091160

Total SCF energy

Value Units
Total Energy -1062.74635691 Eh
Nuclear Repulsion 1056.11236607 Eh
Electronic Energy -2118.85872299 Eh
One Electron Energy -3554.11834450 Eh
Two Electron Energy 1435.25962151 Eh
Potential Energy -2122.17054122 Eh
Kinetic Energy 1059.42418431 Eh
Virial Ratio 2.00313583
Dispersion correction -0.010072030 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.28379 3.48235 0.19857
y -4.33399 4.94362 0.60963
z 5.77116 -4.66836 1.10280
μ [Debye] 3.24242

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1062.74635691 Eh
Final Single Point Energy -1062.75642894
Nuclear Repulsion 1056.11236607 Eh
Dispersion correction -0.010072030 Eh

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