GENERAL INFO

Title: Carbosulfan_CONF300_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386267
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 1.655252
S1 N6 1.729436
O2 C10 1.342584
O2 C7 1.465657
O3 C14 1.377038
O3 C23 1.345183
O4 C23 1.211402
N5 C18 1.463608
N5 C17 1.461538
N6 C26 1.458344
N6 C23 1.354791
C7 C12 1.512451
C7 C11 1.517847
C7 C8 1.546943
C8 H27 1.090751
C8 C9 1.498015
C8 H28 1.093301
C9 C13 1.382389
C9 C10 1.384938
C10 C14 1.384285
C11 H29 1.090452
C11 H30 1.091910
C11 H31 1.091421
C12 H32 1.090521
C12 H33 1.090125
C12 H34 1.090968
C13 C15 1.393142
C13 H35 1.082428
C14 C16 1.386225
C15 C16 1.389854
C15 H36 1.081407
C16 H37 1.082570
C17 H38 1.093625
C17 H39 1.092115
C17 C19 1.525963
C18 C20 1.519701
C18 H41 1.094541
C18 H40 1.092422
C19 H43 1.092405
C19 C21 1.526194
C19 H42 1.094683
C20 H45 1.091551
C20 H44 1.094071
C20 C22 1.526004
C21 C24 1.522729
C21 H46 1.094282
C21 H47 1.092566
C22 H49 1.094837
C22 H48 1.092600
C22 C25 1.522397
C24 H52 1.091959
C24 H50 1.090744
C24 H51 1.090679
C25 H55 1.092036
C25 H53 1.091076
C25 H54 1.090749
C26 H56 1.085482
C26 H57 1.089705
C26 H58 1.089915

Solvation input

CPCM Dielectric -0.03317688Eh

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 -1514.91083554 Eh
Nuclear Repulsion 2840.33177032 Eh
Electronic Energy -4355.24260586 Eh
One Electron Energy -7719.65744279 Eh
Two Electron Energy 3364.41483693 Eh
Potential Energy -3024.00569778 Eh
Kinetic Energy 1509.09486224 Eh
Virial Ratio 2.00385395
Dispersion correction -0.035783152 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.31297 15.18427 -0.12870
y -14.87106 13.73325 -1.13780
z -28.51610 26.40029 -2.11581
μ [Debye] 6.11503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91083554 Eh
Final Single Point Energy -1514.94661869
CPCM Dielectric -0.03317688 Eh
Nuclear Repulsion 2840.33177032 Eh
Dispersion correction -0.035783152 Eh

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