GENERAL INFO

Title: Carbosulfan_CONF2670_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386272
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 1.723936
S1 N5 1.667552
O2 C10 1.343555
O2 C7 1.466341
O3 C23 1.344164
O3 C14 1.378433
O4 C23 1.211565
N5 C17 1.464440
N5 C18 1.465741
N6 C23 1.356202
N6 C26 1.459118
C7 C11 1.512361
C7 C8 1.546075
C7 C12 1.518254
C8 H28 1.090538
C8 C9 1.497730
C8 H27 1.093623
C9 C10 1.385617
C9 C13 1.382043
C10 C14 1.382277
C11 H29 1.090119
C11 H31 1.090950
C11 H30 1.090633
C12 H33 1.090828
C12 H34 1.091844
C12 H32 1.090262
C13 H35 1.082403
C13 C15 1.393779
C14 C16 1.386018
C15 H36 1.081409
C15 C16 1.389547
C16 H37 1.082840
C17 H39 1.092400
C17 H38 1.098223
C17 C19 1.517910
C18 H40 1.091500
C18 H41 1.098419
C18 C20 1.518901
C19 H43 1.093643
C19 H42 1.091343
C19 C21 1.524273
C20 H44 1.094186
C20 H45 1.091647
C20 C22 1.526770
C21 H46 1.094233
C21 C24 1.520124
C21 H47 1.093747
C22 H48 1.092623
C22 H49 1.094389
C22 C25 1.522112
C24 H50 1.091598
C24 H52 1.090622
C24 H51 1.092003
C25 H53 1.090738
C25 H54 1.090766
C25 H55 1.091921
C26 H56 1.090501
C26 H57 1.089983
C26 H58 1.086196

Solvation input

CPCM Dielectric -0.03439451Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.91189831 Eh
Nuclear Repulsion 2696.64014906 Eh
Electronic Energy -4211.55204737 Eh
One Electron Energy -7432.69519472 Eh
Two Electron Energy 3221.14314735 Eh
Potential Energy -3024.00895903 Eh
Kinetic Energy 1509.09706072 Eh
Virial Ratio 2.00385319
Dispersion correction -0.030628203 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.76466 12.72402 -0.04064
y 15.36483 -15.34395 0.02089
z -8.40079 8.13512 -0.26567
μ [Debye] 0.68519

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91189831 Eh
Final Single Point Energy -1514.94252652
CPCM Dielectric -0.03439451 Eh
Nuclear Repulsion 2696.64014906 Eh
Dispersion correction -0.030628203 Eh

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