GENERAL INFO

Title: Carbosulfan_CONF1680_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386315
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 1.723564
S1 N5 1.668985
O2 C10 1.339968
O2 C7 1.465305
O3 C23 1.344090
O3 C14 1.378519
O4 C23 1.211149
N5 C17 1.465803
N5 C18 1.464947
N6 C26 1.459152
N6 C23 1.357057
C7 C11 1.516504
C7 C8 1.549584
C7 C12 1.514235
C8 H27 1.091393
C8 C9 1.497124
C8 H28 1.092662
C9 C13 1.382229
C9 C10 1.384616
C10 C14 1.384678
C11 H29 1.090848
C11 H31 1.091517
C11 H30 1.090321
C12 H34 1.090228
C12 H32 1.091091
C12 H33 1.091446
C13 H35 1.082473
C13 C15 1.392772
C14 C16 1.385876
C15 H36 1.081334
C15 C16 1.389874
C16 H37 1.082571
C17 H39 1.091374
C17 H38 1.096599
C17 C19 1.519562
C18 H40 1.091232
C18 H41 1.098612
C18 C20 1.518295
C19 H42 1.091373
C19 H43 1.094016
C19 C21 1.525790
C20 H44 1.093946
C20 H45 1.091619
C20 C22 1.527043
C21 H47 1.093977
C21 H46 1.092640
C21 C24 1.522238
C22 H48 1.092399
C22 H49 1.094352
C22 C25 1.522379
C24 H50 1.092120
C24 H51 1.090746
C24 H52 1.091109
C25 H55 1.090645
C25 H54 1.091898
C25 H53 1.090722
C26 H56 1.089203
C26 H57 1.085529
C26 H58 1.090180

Solvation input

CPCM Dielectric -0.03256227Eh

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 -1514.91115496 Eh
Nuclear Repulsion 2787.88640340 Eh
Electronic Energy -4302.79755836 Eh
One Electron Energy -7615.02019047 Eh
Two Electron Energy 3312.22263212 Eh
Potential Energy -3024.01372777 Eh
Kinetic Energy 1509.10257281 Eh
Virial Ratio 2.00384903
Dispersion correction -0.033518559 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.21366 11.97680 -0.23686
y -1.19008 0.12198 -1.06810
z -31.81969 30.17726 -1.64243
μ [Debye] 5.01611

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91115496 Eh
Final Single Point Energy -1514.94467352
CPCM Dielectric -0.03256227 Eh
Nuclear Repulsion 2787.8864034 Eh
Dispersion correction -0.033518559 Eh

Report data Creative Commons License
This HTML file Creative Commons License