GENERAL INFO

Title: Carbosulfan_CONF1569_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386583
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 1.723392
S1 N5 1.659240
O2 C10 1.341049
O2 C7 1.462402
O3 C23 1.346522
O3 C14 1.375983
O4 C23 1.207969
N5 C18 1.461394
N5 C17 1.463609
N6 C23 1.358107
N6 C26 1.457548
C7 C11 1.519146
C7 C12 1.512709
C7 C8 1.546372
C8 H27 1.090942
C8 C9 1.498923
C8 H28 1.094159
C9 C10 1.385514
C9 C13 1.382096
C10 C14 1.383492
C11 H30 1.090701
C11 H29 1.090987
C11 H31 1.092008
C12 H32 1.090513
C12 H33 1.091350
C12 H34 1.091226
C13 H35 1.082844
C13 C15 1.393200
C14 C16 1.386359
C15 H36 1.081823
C15 C16 1.389811
C16 H37 1.082839
C17 H38 1.088055
C17 H39 1.097871
C17 C19 1.522895
C18 H40 1.092149
C18 H41 1.098735
C18 C20 1.518706
C19 C21 1.526325
C19 H43 1.093358
C19 H42 1.094281
C20 H45 1.093483
C20 H44 1.094183
C20 C22 1.524119
C21 H46 1.094553
C21 H47 1.093008
C21 C24 1.523181
C22 H48 1.094475
C22 C25 1.520678
C22 H49 1.094389
C24 H50 1.091462
C24 H52 1.092417
C24 H51 1.091076
C25 H55 1.090990
C25 H54 1.091768
C25 H53 1.091848
C26 H56 1.090150
C26 H58 1.090785
C26 H57 1.086219

Solvation input

CPCM Dielectric -0.02619967Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.92603210 Eh
Nuclear Repulsion 2754.00256898 Eh
Electronic Energy -4268.92860107 Eh
One Electron Energy -7547.05240034 Eh
Two Electron Energy 3278.12379927 Eh
Potential Energy -3024.01854867 Eh
Kinetic Energy 1509.09251657 Eh
Virial Ratio 2.00386558
Dispersion correction -0.031708538 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.79412 15.43493 -0.35919
y 0.03123 -1.16798 -1.13675
z -30.20411 28.65411 -1.55000
μ [Debye] 4.97031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9260321 Eh
Final Single Point Energy -1514.95774064
CPCM Dielectric -0.02619967 Eh
Nuclear Repulsion 2754.00256898 Eh
Dispersion correction -0.031708538 Eh

Report data Creative Commons License
This HTML file Creative Commons License