GENERAL INFO

Title: Carbosulfan_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386349
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 1.654187
S1 N6 1.731958
O2 C7 1.465273
O2 C10 1.342968
O3 C14 1.376321
O3 C23 1.346372
O4 C23 1.211693
N5 C18 1.463463
N5 C17 1.459447
N6 C26 1.458227
N6 C23 1.353034
C7 C11 1.512533
C7 C8 1.545811
C7 C12 1.518214
C8 C9 1.498054
C8 H27 1.093673
C8 H28 1.090644
C9 C10 1.384697
C9 C13 1.382459
C10 C14 1.384106
C11 H31 1.091079
C11 H30 1.090119
C11 H29 1.091224
C12 H33 1.091815
C12 H34 1.090282
C12 H32 1.090978
C13 H35 1.082428
C13 C15 1.393297
C14 C16 1.385922
C15 C16 1.390021
C15 H36 1.081443
C16 H37 1.082594
C17 H38 1.094903
C17 H39 1.091900
C17 C19 1.525207
C18 C20 1.519318
C18 H41 1.092262
C18 H40 1.094405
C19 H43 1.093482
C19 H42 1.094171
C19 C21 1.522498
C20 H44 1.093153
C20 C22 1.527664
C20 H45 1.092356
C21 C24 1.520577
C21 H46 1.094149
C21 H47 1.094049
C22 H49 1.092672
C22 H48 1.094136
C22 C25 1.523233
C24 H51 1.091501
C24 H52 1.090713
C24 H50 1.091900
C25 H54 1.091998
C25 H53 1.091210
C25 H55 1.090852
C26 H56 1.085408
C26 H57 1.089728
C26 H58 1.090290

Solvation input

CPCM Dielectric -0.03204687Eh

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 -1514.91156183 Eh
Nuclear Repulsion 2877.28089908 Eh
Electronic Energy -4392.19246091 Eh
One Electron Energy -7793.81693081 Eh
Two Electron Energy 3401.62446991 Eh
Potential Energy -3024.01243688 Eh
Kinetic Energy 1509.10087505 Eh
Virial Ratio 2.00385043
Dispersion correction -0.037547450 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.99745 10.82270 -0.17475
y -16.61209 15.51718 -1.09491
z -22.87954 20.86046 -2.01908
μ [Debye] 5.85500

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91156183 Eh
Final Single Point Energy -1514.94910928
CPCM Dielectric -0.03204687 Eh
Nuclear Repulsion 2877.28089908 Eh
Dispersion correction -0.037547450 Eh

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