GENERAL INFO

Title: Carbosulfan_CONF193_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386552
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 1.727588
S1 N5 1.650539
O2 C10 1.339329
O2 C7 1.463484
O3 C23 1.346938
O3 C14 1.374937
O4 C23 1.208522
N5 C17 1.462088
N5 C18 1.457535
N6 C26 1.457448
N6 C23 1.355662
C7 C12 1.514376
C7 C8 1.550630
C7 C11 1.517217
C8 H27 1.091621
C8 H28 1.093115
C8 C9 1.497898
C9 C10 1.384022
C9 C13 1.382912
C10 C14 1.384277
C11 H29 1.091781
C11 H31 1.090704
C11 H30 1.091287
C12 H34 1.090666
C12 H33 1.091120
C12 H32 1.091404
C13 H35 1.082777
C13 C15 1.392847
C14 C16 1.385147
C15 C16 1.390221
C15 H36 1.081724
C16 H37 1.082969
C17 C19 1.519217
C17 H39 1.094069
C17 H38 1.094065
C18 C20 1.525967
C18 H40 1.091086
C18 H41 1.095735
C19 H43 1.092710
C19 C21 1.522807
C19 H42 1.094542
C20 H45 1.093534
C20 H44 1.093461
C20 C22 1.526196
C21 H46 1.094686
C21 H47 1.092882
C21 C24 1.521128
C22 C25 1.522556
C22 H49 1.094783
C22 H48 1.092925
C24 H51 1.092092
C24 H50 1.091157
C24 H52 1.092039
C25 H55 1.092168
C25 H54 1.091174
C25 H53 1.091060
C26 H58 1.089804
C26 H56 1.090889
C26 H57 1.086055

Solvation input

CPCM Dielectric -0.02611564Eh

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 -1514.92526046 Eh
Nuclear Repulsion 2788.09863083 Eh
Electronic Energy -4303.02389129 Eh
One Electron Energy -7615.32882678 Eh
Two Electron Energy 3312.30493549 Eh
Potential Energy -3024.02497241 Eh
Kinetic Energy 1509.09971195 Eh
Virial Ratio 2.00386028
Dispersion correction -0.032739896 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.07364 10.21695 0.14331
y 2.52183 -3.36620 -0.84438
z -27.90754 25.93063 -1.97691
μ [Debye] 5.47618

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92526046 Eh
Final Single Point Energy -1514.95800036
CPCM Dielectric -0.02611564 Eh
Nuclear Repulsion 2788.09863083 Eh
Dispersion correction -0.032739896 Eh

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