GENERAL INFO

Title: Carbosulfan_CONF343_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386503
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 1.642928
S1 N6 1.725111
O2 C10 1.340539
O2 C7 1.463965
O3 C14 1.374375
O3 C23 1.348731
O4 C23 1.208434
N5 C17 1.458959
N5 C18 1.457547
N6 C26 1.457631
N6 C23 1.354954
C7 C8 1.548748
C7 C11 1.512690
C7 C12 1.517714
C8 H27 1.093701
C8 H28 1.091117
C8 C9 1.497676
C9 C10 1.384207
C9 C13 1.382436
C10 C14 1.383351
C11 H30 1.091209
C11 H29 1.090636
C11 H31 1.091541
C12 H32 1.090803
C12 H34 1.091898
C12 H33 1.091468
C13 H35 1.082783
C13 C15 1.392932
C14 C16 1.385464
C15 C16 1.390173
C15 H36 1.081592
C16 H37 1.082844
C17 H39 1.091133
C17 H38 1.096141
C17 C19 1.524268
C18 C20 1.523911
C18 H40 1.092831
C18 H41 1.089097
C19 C21 1.520730
C19 H42 1.095216
C19 H43 1.094800
C20 H45 1.094347
C20 H44 1.094840
C20 C22 1.526109
C21 H47 1.093366
C21 H46 1.094272
C21 C24 1.521066
C22 H48 1.093107
C22 C25 1.522646
C22 H49 1.094616
C24 H50 1.092063
C24 H51 1.092211
C24 H52 1.091309
C25 H53 1.091575
C25 H54 1.091223
C25 H55 1.092237
C26 H57 1.085385
C26 H58 1.090062
C26 H56 1.088793

Solvation input

CPCM Dielectric -0.02636982Eh

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 -1514.92207337 Eh
Nuclear Repulsion 2844.71480776 Eh
Electronic Energy -4359.63688114 Eh
One Electron Energy -7728.56712622 Eh
Two Electron Energy 3368.93024508 Eh
Potential Energy -3024.02251050 Eh
Kinetic Energy 1509.10043712 Eh
Virial Ratio 2.00385769
Dispersion correction -0.035672311 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.36648 13.14588 -0.22059
y -12.67221 12.00285 -0.66935
z -29.32761 27.28789 -2.03972
μ [Debye] 5.48531

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92207337 Eh
Final Single Point Energy -1514.95774568
CPCM Dielectric -0.02636982 Eh
Nuclear Repulsion 2844.71480776 Eh
Dispersion correction -0.035672311 Eh

Report data Creative Commons License
This HTML file Creative Commons License