GENERAL INFO

Title: Methomyl_Z_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382142
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 1.749748
S1 C10 1.805643
O2 N5 1.385664
O2 C9 1.361574
O3 C9 1.212167
N4 C8 1.441912
N4 H14 1.008531
N4 C9 1.331702
N5 C6 1.274114
C6 C7 1.488549
C7 H11 1.090091
C7 H13 1.090095
C7 H12 1.088429
C8 H17 1.090164
C8 H16 1.090148
C8 H15 1.085799
C10 H20 1.087545
C10 H18 1.089348
C10 H19 1.087540

Solvation input

CPCM Dielectric -0.02807710Eh

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 -854.74687896 Eh
Nuclear Repulsion 627.68752935 Eh
Electronic Energy -1482.43440831 Eh
One Electron Energy -2417.92964045 Eh
Two Electron Energy 935.49523215 Eh
Potential Energy -1706.93732602 Eh
Kinetic Energy 852.19044707 Eh
Virial Ratio 2.00299984
Dispersion correction -0.005531872 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.39732 -2.19014 2.20718
y 9.03139 -6.44914 2.58226
z 0.02792 -0.01845 0.00947
μ [Debye] 8.63455

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -854.74687896 Eh
Final Single Point Energy -854.75241083
CPCM Dielectric -0.0280771 Eh
Nuclear Repulsion 627.68752935 Eh
Dispersion correction -0.005531872 Eh

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