GENERAL INFO

Title: Carbosulfan_CONF480_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386232
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 1.655730
S1 N6 1.733714
O2 C10 1.341219
O2 C7 1.464599
O3 C14 1.376804
O3 C23 1.348467
O4 C23 1.211459
N5 C17 1.462501
N5 C18 1.463707
N6 C23 1.353850
N6 C26 1.456416
C7 C8 1.548030
C7 C11 1.513584
C7 C12 1.517269
C8 H27 1.093143
C8 H28 1.091048
C8 C9 1.497508
C9 C10 1.384664
C9 C13 1.382452
C10 C14 1.385322
C11 H31 1.091514
C11 H30 1.090287
C11 H29 1.091294
C12 H32 1.090371
C12 H34 1.091559
C12 H33 1.091260
C13 H35 1.082414
C13 C15 1.392799
C14 C16 1.386152
C15 C16 1.390058
C15 H36 1.081375
C16 H37 1.082574
C17 H38 1.093682
C17 H39 1.091212
C17 C19 1.524832
C18 H41 1.088691
C18 C20 1.520252
C18 H40 1.093986
C19 H43 1.093804
C19 H42 1.094447
C19 C21 1.522467
C20 H45 1.094000
C20 H44 1.092939
C20 C22 1.527462
C21 C24 1.520727
C21 H46 1.094153
C21 H47 1.094258
C22 H49 1.092468
C22 H48 1.094952
C22 C25 1.523200
C24 H51 1.091572
C24 H52 1.090689
C24 H50 1.092138
C25 H54 1.091218
C25 H55 1.092063
C25 H53 1.090582
C26 H58 1.089819
C26 H56 1.088093
C26 H57 1.085713

Solvation input

CPCM Dielectric -0.03201374Eh

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 -1514.90944855 Eh
Nuclear Repulsion 2858.20314414 Eh
Electronic Energy -4373.11259269 Eh
One Electron Energy -7755.38070703 Eh
Two Electron Energy 3382.26811434 Eh
Potential Energy -3024.00713496 Eh
Kinetic Energy 1509.09768641 Eh
Virial Ratio 2.00385115
Dispersion correction -0.036200279 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.35169 12.18466 -0.16703
y -14.80191 13.76568 -1.03623
z -27.84488 25.70010 -2.14478
μ [Debye] 6.06939

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90944855 Eh
Final Single Point Energy -1514.94564883
CPCM Dielectric -0.03201374 Eh
Nuclear Repulsion 2858.20314414 Eh
Dispersion correction -0.036200279 Eh

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