GENERAL INFO

Title: Methomyl_Z_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382141
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 1.752081
S1 C10 1.806062
O2 N5 1.382746
O2 C9 1.359810
O3 C9 1.207925
N4 C8 1.441805
N4 H14 1.008419
N4 C9 1.338003
N5 C6 1.273859
C6 C7 1.489072
C7 H13 1.088550
C7 H11 1.090264
C7 H12 1.090257
C8 H16 1.090243
C8 H17 1.090221
C8 H15 1.086241
C10 H20 1.087580
C10 H19 1.087574
C10 H18 1.089366

Solvation input

CPCM Dielectric -0.02992168Eh

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 -854.74537160 Eh
Nuclear Repulsion 625.33595517 Eh
Electronic Energy -1480.08132677 Eh
One Electron Energy -2413.50227558 Eh
Two Electron Energy 933.42094881 Eh
Potential Energy -1706.92974708 Eh
Kinetic Energy 852.18437548 Eh
Virial Ratio 2.00300521
Dispersion correction -0.005380623 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.18552 -2.50340 1.68212
y -1.41880 -0.60253 -2.02134
z 0.00786 -0.02461 -0.01675
μ [Debye] 6.68431

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -854.7453716 Eh
Final Single Point Energy -854.75075223
CPCM Dielectric -0.02992168 Eh
Nuclear Repulsion 625.33595517 Eh
Dispersion correction -0.005380623 Eh

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