GENERAL INFO

Title: Butocarboxim_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387186
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H14N2O2S
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 1.825312
S1 C10 1.805402
O2 C11 1.361043
O2 N4 1.385464
O3 C11 1.212394
N4 C7 1.271909
N5 C12 1.442040
N5 H23 1.008215
N5 C11 1.332372
C6 C7 1.499601
C6 H13 1.092172
C6 C8 1.521398
C7 C9 1.491972
C8 H15 1.089785
C8 H14 1.090374
C8 H16 1.089588
C9 H17 1.086784
C9 H18 1.091696
C9 H19 1.089200
C10 H22 1.089555
C10 H20 1.090013
C10 H21 1.090069
C12 H24 1.085877
C12 H25 1.087948
C12 H26 1.090582

Solvation input

CPCM Dielectric -0.02559418Eh

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 -933.38362997 Eh
Nuclear Repulsion 836.32667954 Eh
Electronic Energy -1769.71030950 Eh
One Electron Energy -2938.41302027 Eh
Two Electron Energy 1168.70271077 Eh
Potential Energy -1863.76867913 Eh
Kinetic Energy 930.38504917 Eh
Virial Ratio 2.00322295
Dispersion correction -0.009589045 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.83893 2.41304 -1.42589
y 3.22911 -1.88952 1.33959
z -3.30695 2.14942 -1.15753
μ [Debye] 5.77808

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.38362997 Eh
Final Single Point Energy -933.39321901
CPCM Dielectric -0.02559418 Eh
Nuclear Repulsion 836.32667954 Eh
Dispersion correction -0.009589045 Eh

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