GENERAL INFO

Title: Carbosulfan_CONF187_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386558
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 1.654469
S1 N6 1.723642
O2 C10 1.341812
O2 C7 1.463213
O3 C23 1.345627
O3 C14 1.375408
O4 C23 1.208317
N5 C18 1.461067
N5 C17 1.463386
N6 C26 1.457553
N6 C23 1.358148
C7 C8 1.544907
C7 C11 1.519294
C7 C12 1.512126
C8 C9 1.498292
C8 H27 1.090859
C8 H28 1.094409
C9 C10 1.386691
C9 C13 1.381642
C10 C14 1.384116
C11 H30 1.090832
C11 H29 1.090920
C11 H31 1.092047
C12 H33 1.090964
C12 H34 1.090581
C12 H32 1.091088
C13 C15 1.393012
C13 H35 1.082827
C14 C16 1.387238
C15 H36 1.081761
C15 C16 1.389071
C16 H37 1.082928
C17 H38 1.095571
C17 H39 1.092219
C17 C19 1.520903
C18 H41 1.090996
C18 C20 1.521974
C18 H40 1.097672
C19 H42 1.093762
C19 H43 1.093436
C19 C21 1.526685
C20 H44 1.094447
C20 H45 1.093945
C20 C22 1.523328
C21 C24 1.521880
C21 H46 1.094445
C21 H47 1.092891
C22 H48 1.094318
C22 H49 1.093948
C22 C25 1.519889
C24 H52 1.091899
C24 H51 1.091366
C24 H50 1.089953
C25 H53 1.090879
C25 H54 1.091533
C25 H55 1.091732
C26 H56 1.089494
C26 H58 1.090688
C26 H57 1.085989

Solvation input

CPCM Dielectric -0.02607385Eh

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 -1514.92613943 Eh
Nuclear Repulsion 2751.71582003 Eh
Electronic Energy -4266.64195946 Eh
One Electron Energy -7542.73037979 Eh
Two Electron Energy 3276.08842034 Eh
Potential Energy -3024.02171567 Eh
Kinetic Energy 1509.09557624 Eh
Virial Ratio 2.00386361
Dispersion correction -0.032401629 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.11611 13.85085 -0.26526
y 1.75465 -2.47229 -0.71764
z -32.05343 30.40524 -1.64818
μ [Debye] 4.61872

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92613943 Eh
Final Single Point Energy -1514.95854106
CPCM Dielectric -0.02607385 Eh
Nuclear Repulsion 2751.71582003 Eh
Dispersion correction -0.032401629 Eh

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