GENERAL INFO

Title: Thiocyclam_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343231
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H11NS3
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 1.822832
S1 S3 2.062727
S2 S3 2.059979
S2 C7 1.821493
N4 C8 1.448580
N4 C9 1.446431
N4 C5 1.452235
C5 C7 1.539246
C5 C6 1.533602
C5 H10 1.096115
C6 H11 1.091721
C6 H12 1.091323
C7 H14 1.093020
C7 H13 1.091633
C8 H16 1.098795
C8 H15 1.092908
C8 H17 1.086874
C9 H18 1.091875
C9 H20 1.100758
C9 H19 1.091233

Solvation input

CPCM Dielectric -0.01050369Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1446.54434747 Eh
Nuclear Repulsion 784.84246975 Eh
Electronic Energy -2231.38681722 Eh
One Electron Energy -3551.94386708 Eh
Two Electron Energy 1320.55704986 Eh
Potential Energy -2889.78524286 Eh
Kinetic Energy 1443.24089540 Eh
Virial Ratio 2.00228891
Dispersion correction -0.009089888 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.35557 -17.03337 1.32220
y 0.23084 -0.24293 -0.01209
z -3.10079 1.94159 -1.15920
μ [Debye] 4.46960

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1446.54434747 Eh
Final Single Point Energy -1446.55343736
CPCM Dielectric -0.01050369 Eh
Nuclear Repulsion 784.84246975 Eh
Dispersion correction -0.009089888 Eh

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