GENERAL INFO

Title: Carbosulfan_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386368
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 1.730906
S1 N5 1.654936
O2 C10 1.342034
O2 C7 1.465344
O3 C14 1.377638
O3 C23 1.347593
O4 C23 1.211615
N5 C18 1.459663
N5 C17 1.464257
N6 C23 1.352520
N6 C26 1.458333
C7 C8 1.547089
C7 C12 1.517763
C7 C11 1.513140
C8 C9 1.498217
C8 H27 1.093466
C8 H28 1.090795
C9 C10 1.383828
C9 C13 1.382772
C10 C14 1.383792
C11 H31 1.091466
C11 H29 1.090214
C11 H30 1.091035
C12 H34 1.091651
C12 H32 1.090256
C12 H33 1.091206
C13 H35 1.082422
C13 C15 1.393300
C14 C16 1.385203
C15 H36 1.081477
C15 C16 1.390648
C16 H37 1.082555
C17 H39 1.092146
C17 H38 1.094277
C17 C19 1.519494
C18 H41 1.091943
C18 H40 1.094627
C18 C20 1.524975
C19 H42 1.093067
C19 H43 1.092115
C19 C21 1.527560
C20 H44 1.094184
C20 C22 1.522517
C20 H45 1.093280
C21 C24 1.523519
C21 H46 1.092655
C21 H47 1.094073
C22 C25 1.520839
C22 H49 1.094190
C22 H48 1.094065
C24 H50 1.091271
C24 H51 1.092088
C24 H52 1.090751
C25 H53 1.092014
C25 H55 1.090642
C25 H54 1.091751
C26 H58 1.090382
C26 H57 1.085662
C26 H56 1.090202

Solvation input

CPCM Dielectric -0.03208160Eh

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 -1514.91158717 Eh
Nuclear Repulsion 2875.29458013 Eh
Electronic Energy -4390.20616730 Eh
One Electron Energy -7789.83084571 Eh
Two Electron Energy 3399.62467841 Eh
Potential Energy -3024.00706418 Eh
Kinetic Energy 1509.09547701 Eh
Virial Ratio 2.00385404
Dispersion correction -0.037488005 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.84757 13.43010 -0.41747
y -18.71530 17.33409 -1.38121
z -19.81891 17.95271 -1.86620
μ [Debye] 5.99602

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91158717 Eh
Final Single Point Energy -1514.94907517
CPCM Dielectric -0.0320816 Eh
Nuclear Repulsion 2875.29458013 Eh
Dispersion correction -0.037488005 Eh

Report data Creative Commons License
This HTML file Creative Commons License