GENERAL INFO

Title: Carbosulfan_CONF536_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386222
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 1.640602
S1 N6 1.737322
O2 C7 1.465103
O2 C10 1.339067
O3 C14 1.381251
O3 C23 1.347708
O4 C23 1.211809
N5 C17 1.457700
N5 C18 1.461619
N6 C23 1.353927
N6 C26 1.457731
C7 C8 1.550771
C7 C11 1.515244
C7 C12 1.516045
C8 H28 1.091706
C8 C9 1.496937
C8 H27 1.092293
C9 C13 1.381549
C9 C10 1.385547
C10 C14 1.382889
C11 H31 1.091038
C11 H30 1.090352
C11 H29 1.091460
C12 H34 1.090313
C12 H33 1.091141
C12 H32 1.091547
C13 H35 1.082476
C13 C15 1.394006
C14 C16 1.386323
C15 C16 1.389166
C15 H36 1.081363
C16 H37 1.082698
C17 H39 1.092537
C17 H38 1.092460
C17 C19 1.524160
C18 C20 1.523212
C18 H41 1.086640
C18 H40 1.094156
C19 C21 1.522164
C19 H43 1.094719
C19 H42 1.092217
C20 H45 1.094156
C20 H44 1.093579
C20 C22 1.525807
C21 H46 1.092485
C21 H47 1.094422
C21 C24 1.520924
C22 H48 1.094735
C22 C25 1.523023
C22 H49 1.092678
C24 H51 1.092137
C24 H52 1.091230
C24 H50 1.091518
C25 H54 1.092110
C25 H55 1.090652
C25 H53 1.090969
C26 H57 1.090072
C26 H56 1.085581
C26 H58 1.090110

Solvation input

CPCM Dielectric -0.03285996Eh

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 -1514.90864462 Eh
Nuclear Repulsion 2849.62582302 Eh
Electronic Energy -4364.53446764 Eh
One Electron Energy -7738.49425368 Eh
Two Electron Energy 3373.95978604 Eh
Potential Energy -3024.00738831 Eh
Kinetic Energy 1509.09874369 Eh
Virial Ratio 2.00384991
Dispersion correction -0.036699059 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.08526 11.03678 -0.04848
y -12.30691 11.47344 -0.83347
z -26.69392 24.49669 -2.19723
μ [Debye] 5.97449

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90864462 Eh
Final Single Point Energy -1514.94534368
CPCM Dielectric -0.03285996 Eh
Nuclear Repulsion 2849.62582302 Eh
Dispersion correction -0.036699059 Eh

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