GENERAL INFO

Title: Carbosulfan_CONF372_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386499
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 N6 1.725514
S1 N5 1.641884
O2 C7 1.463005
O2 C10 1.339686
O3 C14 1.376594
O3 C23 1.347777
O4 C23 1.208638
N5 C18 1.458990
N5 C17 1.455625
N6 C23 1.357393
N6 C26 1.455101
C7 C8 1.547655
C7 C12 1.518540
C7 C11 1.512950
C8 H28 1.091153
C8 H27 1.093883
C8 C9 1.498108
C9 C13 1.382014
C9 C10 1.385341
C10 C14 1.382911
C11 H29 1.091201
C11 H31 1.091006
C11 H30 1.090576
C12 H33 1.091083
C12 H34 1.091994
C12 H32 1.090698
C13 H35 1.082825
C13 C15 1.393354
C14 C16 1.385963
C15 H36 1.081780
C15 C16 1.389739
C16 H37 1.083494
C17 H38 1.095110
C17 C19 1.525421
C17 H39 1.091688
C18 C20 1.524274
C18 H41 1.090759
C18 H40 1.094493
C19 H42 1.094399
C19 H43 1.093200
C19 C21 1.523517
C20 H44 1.094840
C20 H45 1.095017
C20 C22 1.522469
C21 H46 1.094498
C21 C24 1.520641
C21 H47 1.094705
C22 H48 1.093211
C22 C25 1.521340
C22 H49 1.094687
C24 H52 1.091937
C24 H50 1.091070
C24 H51 1.091978
C25 H53 1.091941
C25 H54 1.091099
C25 H55 1.092041
C26 H56 1.086383
C26 H58 1.088262
C26 H57 1.090858

Solvation input

CPCM Dielectric -0.02793687Eh

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 -1514.92645745 Eh
Nuclear Repulsion 2685.35942864 Eh
Electronic Energy -4200.28588609 Eh
One Electron Energy -7410.03550547 Eh
Two Electron Energy 3209.74961938 Eh
Potential Energy -3024.02240724 Eh
Kinetic Energy 1509.09594979 Eh
Virial Ratio 2.00386358
Dispersion correction -0.030536928 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.88161 15.80070 -0.08091
y 17.73218 -17.24707 0.48511
z -2.58215 2.74784 0.16569
μ [Debye] 1.31913

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92645745 Eh
Final Single Point Energy -1514.95699438
CPCM Dielectric -0.02793687 Eh
Nuclear Repulsion 2685.35942864 Eh
Dispersion correction -0.030536928 Eh

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