GENERAL INFO

Title: Carbosulfan_CONF1904_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386554
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 1.723624
S1 N5 1.655566
O2 C7 1.463228
O2 C10 1.339738
O3 C14 1.376853
O3 C23 1.345673
O4 C23 1.208203
N5 C18 1.461489
N5 C17 1.461674
N6 C23 1.358573
N6 C26 1.456824
C7 C11 1.518943
C7 C12 1.513567
C7 C8 1.547215
C8 C9 1.497760
C8 H28 1.094010
C8 H27 1.091151
C9 C13 1.381978
C9 C10 1.385403
C10 C14 1.383131
C11 H30 1.091061
C11 H31 1.090764
C11 H29 1.091923
C12 H34 1.090574
C12 H32 1.091306
C12 H33 1.091050
C13 H35 1.082843
C13 C15 1.393269
C14 C16 1.385819
C15 C16 1.389956
C15 H36 1.081731
C16 H37 1.083155
C17 H38 1.090002
C17 H39 1.098368
C17 C19 1.524594
C18 C20 1.519321
C18 H40 1.092293
C18 H41 1.097475
C19 H43 1.093591
C19 C21 1.525758
C19 H42 1.094308
C20 C22 1.523185
C20 H45 1.094651
C20 H44 1.093045
C21 H46 1.094501
C21 H47 1.093027
C21 C24 1.522367
C22 C25 1.520940
C22 H49 1.092649
C22 H48 1.094865
C24 H50 1.091216
C24 H52 1.091229
C24 H51 1.092318
C25 H53 1.092054
C25 H55 1.091963
C25 H54 1.091138
C26 H57 1.086288
C26 H58 1.089508
C26 H56 1.091009

Solvation input

CPCM Dielectric -0.02763263Eh

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 -1514.92618027 Eh
Nuclear Repulsion 2670.87277402 Eh
Electronic Energy -4185.79895429 Eh
One Electron Energy -7381.05832439 Eh
Two Electron Energy 3195.25937010 Eh
Potential Energy -3024.01788808 Eh
Kinetic Energy 1509.09170781 Eh
Virial Ratio 2.00386621
Dispersion correction -0.029828016 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.63448 21.59097 -0.04351
y 15.08267 -14.79575 0.28692
z -4.91579 4.69203 -0.22376
μ [Debye] 0.93143

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92618027 Eh
Final Single Point Energy -1514.95600829
CPCM Dielectric -0.02763263 Eh
Nuclear Repulsion 2670.87277402 Eh
Dispersion correction -0.029828016 Eh

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