GENERAL INFO

Title: Carbosulfan_CONF1020_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386638
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H32N2O3S
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 N5 1.662075
S1 N6 1.721137
O2 C10 1.339275
O2 C7 1.464553
O3 C14 1.377178
O3 C23 1.345138
O4 C23 1.208328
N5 C17 1.461973
N5 C18 1.462980
N6 C23 1.358368
N6 C26 1.457384
C7 C12 1.517125
C7 C11 1.514431
C7 C8 1.550367
C8 H27 1.092925
C8 C9 1.496174
C8 H28 1.091865
C9 C13 1.380996
C9 C10 1.386804
C10 C14 1.382771
C11 H30 1.091329
C11 H29 1.091141
C11 H31 1.090669
C12 H32 1.091269
C12 H34 1.090945
C12 H33 1.091613
C13 H35 1.082862
C13 C15 1.393543
C14 C16 1.387460
C15 C16 1.387918
C15 H36 1.081762
C16 H37 1.083140
C17 C19 1.518730
C17 H39 1.093030
C17 H38 1.097592
C18 H41 1.097842
C18 H40 1.093067
C18 C20 1.519064
C19 H43 1.092679
C19 C21 1.522487
C19 H42 1.094148
C20 C22 1.522858
C20 H45 1.094636
C20 H44 1.093429
C21 H46 1.094899
C21 C24 1.520805
C21 H47 1.092624
C22 H49 1.092806
C22 C25 1.520695
C22 H48 1.094796
C24 H50 1.092114
C24 H52 1.091171
C24 H51 1.092209
C25 H53 1.092175
C25 H54 1.091149
C25 H55 1.092038
C26 H58 1.090719
C26 H56 1.090161
C26 H57 1.086076

Solvation input

CPCM Dielectric -0.02721166Eh

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 -1514.92525910 Eh
Nuclear Repulsion 2741.90668455 Eh
Electronic Energy -4256.83194365 Eh
One Electron Energy -7523.02403320 Eh
Two Electron Energy 3266.19208955 Eh
Potential Energy -3024.03189046 Eh
Kinetic Energy 1509.10663136 Eh
Virial Ratio 2.00385568
Dispersion correction -0.031860686 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.84994 25.52322 -0.32672
y -1.19768 0.18883 -1.00885
z -22.14740 20.79840 -1.34900
μ [Debye] 4.36149

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9252591 Eh
Final Single Point Energy -1514.95711979
CPCM Dielectric -0.02721166 Eh
Nuclear Repulsion 2741.90668455 Eh
Dispersion correction -0.031860686 Eh

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