GENERAL INFO

Title: Carbosulfan_CONF1835_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386560
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 1.650154
S1 N6 1.726688
O2 C10 1.340111
O2 C7 1.462584
O3 C14 1.375840
O3 C23 1.346409
O4 C23 1.208487
N5 C17 1.457479
N5 C18 1.460742
N6 C23 1.356548
N6 C26 1.457079
C7 C11 1.518853
C7 C12 1.512494
C7 C8 1.547140
C8 H27 1.091084
C8 H28 1.094031
C8 C9 1.498113
C9 C13 1.382023
C9 C10 1.385923
C10 C14 1.382899
C11 H30 1.090710
C11 H29 1.091169
C11 H31 1.092067
C12 H34 1.090538
C12 H32 1.091205
C12 H33 1.090943
C13 H35 1.082785
C13 C15 1.393334
C14 C16 1.386444
C15 C16 1.389542
C15 H36 1.081763
C16 H37 1.083241
C17 C19 1.524973
C17 H38 1.095409
C17 H39 1.092243
C18 H41 1.096647
C18 H40 1.092640
C18 C20 1.520888
C19 H42 1.094767
C19 C21 1.523367
C19 H43 1.093240
C20 H44 1.094560
C20 H45 1.091595
C20 C22 1.525946
C21 C24 1.520729
C21 H47 1.094590
C21 H46 1.094503
C22 C25 1.522273
C22 H49 1.094970
C22 H48 1.092933
C24 H50 1.091065
C24 H52 1.091886
C24 H51 1.091936
C25 H54 1.091112
C25 H53 1.091117
C25 H55 1.092284
C26 H56 1.091525
C26 H58 1.086122
C26 H57 1.089660

Solvation input

CPCM Dielectric -0.02730138Eh

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 -1514.92570480 Eh
Nuclear Repulsion 2704.60464869 Eh
Electronic Energy -4219.53035349 Eh
One Electron Energy -7448.50777921 Eh
Two Electron Energy 3228.97742572 Eh
Potential Energy -3024.02415821 Eh
Kinetic Energy 1509.09845341 Eh
Virial Ratio 2.00386141
Dispersion correction -0.030492112 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.70276 15.81095 0.10820
y 8.92882 -8.56074 0.36808
z -12.62189 12.26260 -0.35928
μ [Debye] 1.33602

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9257048 Eh
Final Single Point Energy -1514.95619691
CPCM Dielectric -0.02730138 Eh
Nuclear Repulsion 2704.60464869 Eh
Dispersion correction -0.030492112 Eh

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