GENERAL INFO

Title: Carbosulfan_CONF1013_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386639
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 1.651724
S1 N6 1.725976
O2 C10 1.340525
O2 C7 1.462999
O3 C14 1.375890
O3 C23 1.346108
O4 C23 1.208574
N5 C17 1.458221
N5 C18 1.461024
N6 C23 1.357175
N6 C26 1.457536
C7 C11 1.519103
C7 C12 1.512206
C7 C8 1.546134
C8 H27 1.090895
C8 H28 1.094198
C8 C9 1.498511
C9 C13 1.381787
C9 C10 1.386305
C10 C14 1.382764
C11 H29 1.090708
C11 H31 1.091137
C11 H30 1.092066
C12 H33 1.090498
C12 H34 1.091258
C12 H32 1.090893
C13 H35 1.082762
C13 C15 1.393628
C14 C16 1.386524
C15 H36 1.081728
C15 C16 1.389350
C16 H37 1.083235
C17 C19 1.524996
C17 H39 1.092229
C17 H38 1.095330
C18 C20 1.519716
C18 H40 1.093569
C18 H41 1.096433
C19 H42 1.094646
C19 C21 1.523574
C19 H43 1.093131
C20 H44 1.094285
C20 H45 1.092281
C20 C22 1.523697
C21 C24 1.520794
C21 H47 1.094493
C21 H46 1.094520
C22 C25 1.520776
C22 H48 1.094687
C22 H49 1.094305
C24 H52 1.091114
C24 H51 1.091874
C24 H50 1.091920
C25 H53 1.091830
C25 H54 1.091897
C25 H55 1.091041
C26 H58 1.091137
C26 H57 1.086077
C26 H56 1.089856

Solvation input

CPCM Dielectric -0.02730180Eh

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 -1514.92711704 Eh
Nuclear Repulsion 2710.40201968 Eh
Electronic Energy -4225.32913672 Eh
One Electron Energy -7460.11794963 Eh
Two Electron Energy 3234.78881291 Eh
Potential Energy -3024.02180038 Eh
Kinetic Energy 1509.09468334 Eh
Virial Ratio 2.00386486
Dispersion correction -0.030609195 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.50131 13.55103 0.04972
y 7.14597 -6.84310 0.30287
z -10.50025 10.09623 -0.40402
μ [Debye] 1.28964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92711704 Eh
Final Single Point Energy -1514.95772623
CPCM Dielectric -0.0273018 Eh
Nuclear Repulsion 2710.40201968 Eh
Dispersion correction -0.030609195 Eh

Report data Creative Commons License
This HTML file Creative Commons License