GENERAL INFO

Title: Carbosulfan_CONF1310_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386604
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 1.650330
S1 N6 1.725093
O2 C7 1.461069
O2 C10 1.339981
O3 C14 1.375014
O3 C23 1.346283
O4 C23 1.208370
N5 C17 1.458011
N5 C18 1.459968
N6 C23 1.357393
N6 C26 1.456663
C7 C11 1.518973
C7 C12 1.513007
C7 C8 1.547168
C8 H28 1.094016
C8 H27 1.091118
C8 C9 1.498426
C9 C13 1.382102
C9 C10 1.385247
C10 C14 1.382910
C11 H30 1.090242
C11 H29 1.091166
C11 H31 1.091585
C12 H33 1.090861
C12 H34 1.090335
C12 H32 1.091314
C13 C15 1.393205
C13 H35 1.082714
C14 C16 1.386075
C15 C16 1.389698
C15 H36 1.081679
C16 H37 1.083254
C17 C19 1.525570
C17 H39 1.090806
C17 H38 1.095716
C18 C20 1.519995
C18 H40 1.093810
C18 H41 1.096873
C19 H42 1.093578
C19 H43 1.093495
C19 C21 1.526549
C20 H44 1.094136
C20 H45 1.091915
C20 C22 1.523699
C21 H46 1.092706
C21 C24 1.522849
C21 H47 1.094763
C22 H48 1.094565
C22 C25 1.520257
C22 H49 1.094293
C24 H52 1.091147
C24 H51 1.092230
C24 H50 1.090950
C25 H53 1.091365
C25 H54 1.091339
C25 H55 1.090762
C26 H56 1.089501
C26 H58 1.090644
C26 H57 1.085453

Solvation input

CPCM Dielectric -0.02714860Eh

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 -1514.92551407 Eh
Nuclear Repulsion 2720.77437536 Eh
Electronic Energy -4235.69988943 Eh
One Electron Energy -7480.84561392 Eh
Two Electron Energy 3245.14572449 Eh
Potential Energy -3024.04232855 Eh
Kinetic Energy 1509.11681448 Eh
Virial Ratio 2.00384907
Dispersion correction -0.031447669 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.59987 14.62206 0.02218
y 7.99102 -7.66368 0.32734
z -7.11471 6.81562 -0.29909
μ [Debye] 1.12845

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92551407 Eh
Final Single Point Energy -1514.95696174
CPCM Dielectric -0.0271486 Eh
Nuclear Repulsion 2720.77437536 Eh
Dispersion correction -0.031447669 Eh

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