GENERAL INFO

Title: Carbosulfan_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386237
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 1.731335
S1 N5 1.655871
O2 C10 1.342990
O2 C7 1.465568
O3 C14 1.374512
O3 C23 1.344490
O4 C23 1.211131
N5 C17 1.463346
N5 C18 1.461508
N6 C23 1.354416
N6 C26 1.457369
C7 C11 1.517811
C7 C8 1.547136
C7 C12 1.513270
C8 C9 1.497881
C8 H27 1.090896
C8 H28 1.093348
C9 C13 1.382476
C9 C10 1.385177
C10 C14 1.385387
C11 H29 1.092074
C11 H31 1.090201
C11 H30 1.091500
C12 H34 1.090413
C12 H32 1.089907
C12 H33 1.091078
C13 C15 1.392963
C13 H35 1.082430
C14 C16 1.386784
C15 H36 1.081444
C15 C16 1.389549
C16 H37 1.082610
C17 H38 1.093787
C17 H39 1.093969
C17 C19 1.517957
C18 H41 1.092181
C18 H40 1.093779
C18 C20 1.526126
C19 H43 1.091374
C19 C21 1.524256
C19 H42 1.093849
C20 H44 1.094670
C20 C22 1.525772
C20 H45 1.092564
C21 H47 1.095067
C21 H46 1.093920
C21 C24 1.520381
C22 H48 1.092551
C22 C25 1.522904
C22 H49 1.094217
C24 H51 1.091522
C24 H52 1.090552
C24 H50 1.091985
C25 H54 1.091927
C25 H53 1.090604
C25 H55 1.090703
C26 H58 1.090092
C26 H57 1.089800
C26 H56 1.085397

Solvation input

CPCM Dielectric -0.03313345Eh

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 -1514.91091811 Eh
Nuclear Repulsion 2851.12830585 Eh
Electronic Energy -4366.03922396 Eh
One Electron Energy -7741.21914397 Eh
Two Electron Energy 3375.17992001 Eh
Potential Energy -3024.00909184 Eh
Kinetic Energy 1509.09817372 Eh
Virial Ratio 2.00385180
Dispersion correction -0.036168740 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.50768 13.19266 -0.31502
y -11.30132 10.04131 -1.26001
z -26.04067 23.92474 -2.11593
μ [Debye] 6.31063

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91091811 Eh
Final Single Point Energy -1514.94708685
CPCM Dielectric -0.03313345 Eh
Nuclear Repulsion 2851.12830585 Eh
Dispersion correction -0.036168740 Eh

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