GENERAL INFO

Title: Carbosulfan_CONF311_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386507
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 1.650262
S1 N6 1.727969
O2 C7 1.462225
O2 C10 1.341884
O3 C23 1.348129
O3 C14 1.374999
O4 C23 1.208322
N5 C18 1.458959
N5 C17 1.461443
N6 C26 1.456158
N6 C23 1.356052
C7 C8 1.545782
C7 C12 1.512152
C7 C11 1.519315
C8 C9 1.499098
C8 H28 1.094237
C8 H27 1.090882
C9 C10 1.384960
C9 C13 1.382299
C10 C14 1.383293
C11 H31 1.091958
C11 H30 1.090784
C11 H29 1.091201
C12 H34 1.090569
C12 H33 1.091108
C12 H32 1.091621
C13 H35 1.082787
C13 C15 1.393143
C14 C16 1.386031
C15 H36 1.081748
C15 C16 1.389928
C16 H37 1.082853
C17 C19 1.521131
C17 H39 1.094733
C17 H38 1.090314
C18 H41 1.094357
C18 H40 1.091857
C18 C20 1.526169
C19 C21 1.524453
C19 H42 1.094397
C19 H43 1.094227
C20 C22 1.523126
C20 H44 1.094211
C20 H45 1.094755
C21 H46 1.094277
C21 H47 1.094577
C21 C24 1.520444
C22 H49 1.094385
C22 H48 1.094636
C22 C25 1.520770
C24 H51 1.091051
C24 H50 1.091836
C24 H52 1.091818
C25 H54 1.091114
C25 H55 1.091927
C25 H53 1.092204
C26 H58 1.089320
C26 H57 1.091563
C26 H56 1.086154

Solvation input

CPCM Dielectric -0.02565702Eh

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 -1514.92615539 Eh
Nuclear Repulsion 2810.63357576 Eh
Electronic Energy -4325.55973115 Eh
One Electron Energy -7660.18247708 Eh
Two Electron Energy 3334.62274593 Eh
Potential Energy -3024.02256627 Eh
Kinetic Energy 1509.09641089 Eh
Virial Ratio 2.00386307
Dispersion correction -0.033902211 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.15824 9.97522 -0.18301
y -6.32688 5.33178 -0.99510
z -35.34652 33.53499 -1.81153
μ [Debye] 5.27408

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92615539 Eh
Final Single Point Energy -1514.9600576
CPCM Dielectric -0.02565702 Eh
Nuclear Repulsion 2810.63357576 Eh
Dispersion correction -0.033902211 Eh

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