GENERAL INFO

Title: Carbosulfan_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386345
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 1.729744
S1 N5 1.655133
O2 C10 1.340298
O2 C7 1.465744
O3 C14 1.376047
O3 C23 1.345008
O4 C23 1.211481
N5 C17 1.460369
N5 C18 1.463177
N6 C23 1.355016
N6 C26 1.458035
C7 C8 1.550671
C7 C11 1.515394
C7 C12 1.515783
C8 H28 1.091589
C8 H27 1.092272
C8 C9 1.497235
C9 C13 1.382918
C9 C10 1.383880
C10 C14 1.385019
C11 H31 1.091485
C11 H30 1.090321
C11 H29 1.091415
C12 H33 1.091158
C12 H34 1.090246
C12 H32 1.090967
C13 C15 1.392748
C13 H35 1.082422
C14 C16 1.385836
C15 C16 1.390191
C15 H36 1.081382
C16 H37 1.082572
C17 H39 1.091654
C17 H38 1.094927
C17 C19 1.523518
C18 H41 1.094398
C18 H40 1.093363
C18 C20 1.517879
C19 H43 1.092744
C19 H42 1.094525
C19 C21 1.522868
C20 H45 1.091463
C20 H44 1.093857
C20 C22 1.523961
C21 C24 1.520629
C21 H46 1.094185
C21 H47 1.094006
C22 H49 1.093909
C22 H48 1.094830
C22 C25 1.520418
C24 H52 1.091569
C24 H50 1.090649
C24 H51 1.091562
C25 H53 1.092070
C25 H54 1.091553
C25 H55 1.090599
C26 H56 1.089972
C26 H58 1.085037
C26 H57 1.088880

Solvation input

CPCM Dielectric -0.03256585Eh

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 -1514.91260644 Eh
Nuclear Repulsion 2832.83875002 Eh
Electronic Energy -4347.75135646 Eh
One Electron Energy -7704.84082051 Eh
Two Electron Energy 3357.08946405 Eh
Potential Energy -3024.01855015 Eh
Kinetic Energy 1509.10594370 Eh
Virial Ratio 2.00384775
Dispersion correction -0.034811574 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.86352 12.61509 -0.24843
y -15.02732 13.84677 -1.18056
z -23.41704 21.36426 -2.05278
μ [Debye] 6.05211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91260644 Eh
Final Single Point Energy -1514.94741802
CPCM Dielectric -0.03256585 Eh
Nuclear Repulsion 2832.83875002 Eh
Dispersion correction -0.034811574 Eh

Report data Creative Commons License
This HTML file Creative Commons License