GENERAL INFO

Title: Methomyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382152
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 1.750559
S1 C10 1.801565
O2 N5 1.385100
O2 C9 1.361556
O3 C9 1.212208
N4 C9 1.331875
N4 C8 1.442525
N4 H14 1.008431
N5 C6 1.271116
C6 C7 1.493289
C7 H12 1.086062
C7 H11 1.091089
C7 H13 1.090201
C8 H15 1.090159
C8 H16 1.090055
C8 H17 1.085740
C10 H19 1.088900
C10 H20 1.087822
C10 H18 1.087984

Solvation input

CPCM Dielectric -0.02361413Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -854.74535449 Eh
Nuclear Repulsion 627.37832835 Eh
Electronic Energy -1482.12368285 Eh
One Electron Energy -2416.93475766 Eh
Two Electron Energy 934.81107481 Eh
Potential Energy -1706.92125815 Eh
Kinetic Energy 852.17590365 Eh
Virial Ratio 2.00301516
Dispersion correction -0.005851702 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.05694 2.62193 1.56499
y -6.09379 4.10428 -1.98951
z 0.00080 -0.01277 -0.01197
μ [Debye] 6.43406

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -854.74535449 Eh
Final Single Point Energy -854.7512062
CPCM Dielectric -0.02361413 Eh
Nuclear Repulsion 627.37832835 Eh
Dispersion correction -0.005851702 Eh

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