GENERAL INFO

Title: Carbosulfan_CONF595_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386442
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 1.726132
S1 N5 1.651799
O2 C10 1.341166
O2 C7 1.461065
O3 C14 1.375960
O3 C23 1.346841
O4 C23 1.208494
N5 C18 1.460103
N5 C17 1.461665
N6 C26 1.456751
N6 C23 1.357073
C7 C11 1.519447
C7 C12 1.512662
C7 C8 1.546676
C8 H27 1.090890
C8 C9 1.499060
C8 H28 1.094060
C9 C13 1.382071
C9 C10 1.385545
C10 C14 1.382646
C11 H31 1.091028
C11 H30 1.092008
C11 H29 1.090746
C12 H33 1.091325
C12 H34 1.090897
C12 H32 1.090503
C13 H35 1.082791
C13 C15 1.393457
C14 C16 1.385937
C15 H36 1.081739
C15 C16 1.389806
C16 H37 1.082849
C17 H39 1.096411
C17 C19 1.523391
C17 H38 1.089312
C18 C20 1.518779
C18 H41 1.098185
C18 H40 1.092592
C19 H43 1.094741
C19 H42 1.094814
C19 C21 1.522629
C20 H45 1.094509
C20 H44 1.093649
C20 C22 1.522362
C21 H47 1.094678
C21 H46 1.092738
C21 C24 1.520553
C22 H49 1.092726
C22 C25 1.520823
C22 H48 1.095042
C24 H51 1.092074
C24 H50 1.091025
C24 H52 1.092007
C25 H54 1.091034
C25 H55 1.092026
C25 H53 1.092022
C26 H57 1.090004
C26 H56 1.090620
C26 H58 1.085960

Solvation input

CPCM Dielectric -0.02590850Eh

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 -1514.92620107 Eh
Nuclear Repulsion 2742.69218374 Eh
Electronic Energy -4257.61838481 Eh
One Electron Energy -7524.55109206 Eh
Two Electron Energy 3266.93270725 Eh
Potential Energy -3024.03732992 Eh
Kinetic Energy 1509.11112885 Eh
Virial Ratio 2.00385331
Dispersion correction -0.031663784 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.94184 24.69470 -0.24714
y 0.74126 -1.89835 -1.15708
z -27.20303 25.69656 -1.50647
μ [Debye] 4.86897

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92620107 Eh
Final Single Point Energy -1514.95786485
CPCM Dielectric -0.0259085 Eh
Nuclear Repulsion 2742.69218374 Eh
Dispersion correction -0.031663784 Eh

Report data Creative Commons License
This HTML file Creative Commons License