GENERAL INFO

Title: Carbosulfan_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386382
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 1.651041
S1 N6 1.730220
O2 C10 1.341863
O2 C7 1.463823
O3 C14 1.373929
O3 C23 1.348399
O4 C23 1.208503
N5 C18 1.462361
N5 C17 1.457207
N6 C26 1.456857
N6 C23 1.354016
C7 C8 1.547606
C7 C11 1.513445
C7 C12 1.518399
C8 H27 1.094030
C8 H28 1.091131
C8 C9 1.498234
C9 C10 1.384089
C9 C13 1.382816
C10 C14 1.384246
C11 H31 1.091234
C11 H30 1.090593
C11 H29 1.091412
C12 H33 1.091888
C12 H34 1.090792
C12 H32 1.091293
C13 H35 1.082797
C13 C15 1.392938
C14 C16 1.385293
C15 C16 1.390493
C15 H36 1.081775
C16 H37 1.082877
C17 H38 1.095559
C17 H39 1.092307
C17 C19 1.526107
C18 C20 1.520018
C18 H41 1.092839
C18 H40 1.094683
C19 H43 1.093869
C19 H42 1.094531
C19 C21 1.522836
C20 H45 1.092468
C20 H44 1.093739
C20 C22 1.527138
C21 C24 1.520775
C21 H46 1.094583
C21 H47 1.094403
C22 H49 1.093120
C22 H48 1.094580
C22 C25 1.522827
C24 H51 1.091835
C24 H52 1.091170
C24 H50 1.092196
C25 H55 1.092060
C25 H54 1.091140
C25 H53 1.091318
C26 H58 1.091185
C26 H57 1.086231
C26 H56 1.089040

Solvation input

CPCM Dielectric -0.02605214Eh

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 -1514.92437890 Eh
Nuclear Repulsion 2862.95498728 Eh
Electronic Energy -4377.87936618 Eh
One Electron Energy -7764.96852395 Eh
Two Electron Energy 3387.08915777 Eh
Potential Energy -3024.01710169 Eh
Kinetic Energy 1509.09272278 Eh
Virial Ratio 2.00386435
Dispersion correction -0.036594671 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.51419 11.27418 -0.24002
y -16.23392 15.09460 -1.13932
z -23.03931 21.13203 -1.90728
μ [Debye] 5.67986

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9243789 Eh
Final Single Point Energy -1514.96097358
CPCM Dielectric -0.02605214 Eh
Nuclear Repulsion 2862.95498728 Eh
Dispersion correction -0.036594671 Eh

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