GENERAL INFO

Title: Carbosulfan_CONF1201_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386614
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 N5 1.651333
S1 N6 1.722723
O2 C7 1.463702
O2 C10 1.339463
O3 C14 1.375654
O3 C23 1.346494
O4 C23 1.208289
N5 C17 1.460889
N5 C18 1.462118
N6 C26 1.457240
N6 C23 1.357924
C7 C8 1.547785
C7 C11 1.513237
C7 C12 1.518120
C8 H28 1.091186
C8 C9 1.497925
C8 H27 1.093892
C9 C13 1.382088
C9 C10 1.385308
C10 C14 1.383013
C11 H29 1.091025
C11 H30 1.091235
C11 H31 1.090571
C12 H33 1.091935
C12 H34 1.090772
C12 H32 1.091143
C13 H35 1.082808
C13 C15 1.393259
C14 C16 1.385779
C15 C16 1.389971
C15 H36 1.081683
C16 H37 1.083170
C17 H39 1.092813
C17 C19 1.519057
C17 H38 1.097767
C18 H40 1.096044
C18 H41 1.089930
C18 C20 1.523153
C19 H43 1.092696
C19 C21 1.522378
C19 H42 1.094835
C20 H44 1.094930
C20 H45 1.094356
C20 C22 1.525584
C21 C24 1.521250
C21 H47 1.093025
C21 H46 1.094904
C22 H48 1.093284
C22 C25 1.522415
C22 H49 1.093188
C24 H50 1.092016
C24 H52 1.091125
C24 H51 1.092120
C25 H55 1.092282
C25 H54 1.091261
C25 H53 1.091275
C26 H56 1.089002
C26 H57 1.086418
C26 H58 1.090915

Solvation input

CPCM Dielectric -0.02710022Eh

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 -1514.92563975 Eh
Nuclear Repulsion 2700.86677182 Eh
Electronic Energy -4215.79241157 Eh
One Electron Energy -7441.13046826 Eh
Two Electron Energy 3225.33805669 Eh
Potential Energy -3024.02912047 Eh
Kinetic Energy 1509.10348071 Eh
Virial Ratio 2.00385803
Dispersion correction -0.031024765 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.44864 20.42715 -0.02149
y 9.88695 -9.69989 0.18707
z -12.64152 12.30747 -0.33405
μ [Debye] 0.97470

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92563975 Eh
Final Single Point Energy -1514.95666452
CPCM Dielectric -0.02710022 Eh
Nuclear Repulsion 2700.86677182 Eh
Dispersion correction -0.031024765 Eh

Report data Creative Commons License
This HTML file Creative Commons License