GENERAL INFO

Title: Carbosulfan_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386450
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 1.651807
S1 N6 1.728509
O2 C10 1.340468
O2 C7 1.463577
O3 C14 1.374120
O3 C23 1.346765
O4 C23 1.208361
N5 C18 1.462434
N5 C17 1.459032
N6 C23 1.356294
N6 C26 1.457139
C7 C8 1.547574
C7 C11 1.513401
C7 C12 1.518043
C8 H27 1.093929
C8 H28 1.091114
C8 C9 1.498359
C9 C13 1.382486
C9 C10 1.384895
C10 C14 1.384458
C11 H30 1.091236
C11 H29 1.090552
C11 H31 1.091469
C12 H33 1.091120
C12 H34 1.091895
C12 H32 1.090812
C13 C15 1.392884
C13 H35 1.082802
C14 C16 1.385978
C15 C16 1.390179
C15 H36 1.081728
C16 H37 1.082870
C17 H38 1.094158
C17 H39 1.092541
C17 C19 1.525853
C18 H41 1.094562
C18 C20 1.518717
C18 H40 1.093877
C19 H43 1.092666
C19 C21 1.526498
C19 H42 1.094695
C20 H45 1.091750
C20 H44 1.094412
C20 C22 1.523675
C21 C24 1.522914
C21 H46 1.094640
C21 H47 1.093016
C22 H48 1.094865
C22 H49 1.094491
C22 C25 1.520271
C24 H52 1.090950
C24 H50 1.091124
C24 H51 1.092388
C25 H55 1.091987
C25 H54 1.091052
C25 H53 1.091930
C26 H57 1.090005
C26 H58 1.085971
C26 H56 1.090819

Solvation input

CPCM Dielectric -0.02587396Eh

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 -1514.92555921 Eh
Nuclear Repulsion 2817.14073548 Eh
Electronic Energy -4332.06629469 Eh
One Electron Energy -7673.34946768 Eh
Two Electron Energy 3341.28317298 Eh
Potential Energy -3024.01676807 Eh
Kinetic Energy 1509.09120886 Eh
Virial Ratio 2.00386614
Dispersion correction -0.033910901 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.94957 13.72672 -0.22286
y -12.67903 11.43521 -1.24383
z -24.03621 22.30202 -1.73419
μ [Debye] 5.45403

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92555921 Eh
Final Single Point Energy -1514.95947011
CPCM Dielectric -0.02587396 Eh
Nuclear Repulsion 2817.14073548 Eh
Dispersion correction -0.033910901 Eh

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