GENERAL INFO

Title: Carbosulfan_CONF193_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386296
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 1.651508
S1 N6 1.730736
O2 C10 1.340717
O2 C7 1.465845
O3 C23 1.345782
O3 C14 1.377450
O4 C23 1.211781
N5 C18 1.458879
N5 C17 1.462637
N6 C26 1.458177
N6 C23 1.353809
C7 C12 1.514047
C7 C8 1.550019
C7 C11 1.516716
C8 H27 1.091295
C8 H28 1.092531
C8 C9 1.497394
C9 C10 1.383991
C9 C13 1.382794
C10 C14 1.384381
C11 H29 1.091390
C11 H31 1.090379
C11 H30 1.090910
C12 H34 1.090228
C12 H33 1.090915
C12 H32 1.091447
C13 H35 1.082420
C13 C15 1.393023
C14 C16 1.385450
C15 C16 1.390100
C15 H36 1.081353
C16 H37 1.082623
C17 C19 1.518317
C17 H38 1.093930
C17 H39 1.093897
C18 H40 1.090782
C18 H41 1.095226
C18 C20 1.525492
C19 H43 1.092518
C19 H42 1.094291
C19 C21 1.522539
C20 H44 1.093264
C20 C22 1.525883
C20 H45 1.093536
C21 H46 1.094246
C21 H47 1.092379
C21 C24 1.520900
C22 C25 1.522816
C22 H49 1.094422
C22 H48 1.092458
C24 H52 1.091541
C24 H50 1.090689
C24 H51 1.091713
C25 H55 1.091882
C25 H54 1.090783
C25 H53 1.090682
C26 H57 1.085145
C26 H58 1.089125
C26 H56 1.089481

Solvation input

CPCM Dielectric -0.03248777Eh

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 -1514.91036843 Eh
Nuclear Repulsion 2801.74348664 Eh
Electronic Energy -4316.65385506 Eh
One Electron Energy -7642.78901488 Eh
Two Electron Energy 3326.13515982 Eh
Potential Energy -3024.01997012 Eh
Kinetic Energy 1509.10960169 Eh
Virial Ratio 2.00384383
Dispersion correction -0.033445025 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.30425 9.41367 0.10943
y 1.71283 -2.71172 -0.99889
z -27.83902 25.72701 -2.11201
μ [Debye] 5.94494

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91036843 Eh
Final Single Point Energy -1514.94381345
CPCM Dielectric -0.03248777 Eh
Nuclear Repulsion 2801.74348664 Eh
Dispersion correction -0.033445025 Eh

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