GENERAL INFO

Title: Carbosulfan_CONF409_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386251
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 1.733279
S1 N5 1.654391
O2 C10 1.343673
O2 C7 1.464760
O3 C14 1.377127
O3 C23 1.345963
O4 C23 1.211370
N5 C17 1.461900
N5 C18 1.464730
N6 C26 1.457229
N6 C23 1.354895
C7 C8 1.543299
C7 C11 1.512123
C7 C12 1.518856
C8 H27 1.094224
C8 H28 1.090305
C8 C9 1.498757
C9 C10 1.386291
C9 C13 1.381826
C10 C14 1.384422
C11 H31 1.091046
C11 H30 1.090084
C11 H29 1.091464
C12 H32 1.091892
C12 H34 1.090742
C12 H33 1.090245
C13 C15 1.393252
C13 H35 1.082349
C14 C16 1.386960
C15 C16 1.389202
C15 H36 1.081405
C16 H37 1.082598
C17 H38 1.092726
C17 H39 1.091938
C17 C19 1.526374
C18 H41 1.090937
C18 C20 1.521367
C18 H40 1.091858
C19 H43 1.092518
C19 C21 1.525380
C19 H42 1.094757
C20 H45 1.093068
C20 H44 1.094223
C20 C22 1.527710
C21 H47 1.092936
C21 C24 1.522439
C21 H46 1.094316
C22 H48 1.092517
C22 C25 1.523484
C22 H49 1.094004
C24 H50 1.092037
C24 H51 1.090691
C24 H52 1.090711
C25 H54 1.090729
C25 H53 1.091140
C25 H55 1.092339
C26 H56 1.085982
C26 H57 1.088730
C26 H58 1.091426

Solvation input

CPCM Dielectric -0.03188878Eh

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 -1514.90994323 Eh
Nuclear Repulsion 2858.07765422 Eh
Electronic Energy -4372.98759746 Eh
One Electron Energy -7755.19314585 Eh
Two Electron Energy 3382.20554839 Eh
Potential Energy -3023.99853561 Eh
Kinetic Energy 1509.08859237 Eh
Virial Ratio 2.00385753
Dispersion correction -0.036813017 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.88068 13.84308 -0.03760
y -14.91192 13.98072 -0.93119
z -30.10300 28.02460 -2.07839
μ [Debye] 5.78964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90994323 Eh
Final Single Point Energy -1514.94675625
CPCM Dielectric -0.03188878 Eh
Nuclear Repulsion 2858.07765422 Eh
Dispersion correction -0.036813017 Eh

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