GENERAL INFO

Title: Carbosulfan_CONF1188_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386616
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 1.651566
S1 N6 1.722550
O2 C7 1.463228
O2 C10 1.339485
O3 C14 1.376335
O3 C23 1.346417
O4 C23 1.208588
N5 C17 1.460518
N5 C18 1.461579
N6 C26 1.457343
N6 C23 1.357592
C7 C12 1.518201
C7 C8 1.548014
C7 C11 1.513382
C8 H28 1.091133
C8 C9 1.497775
C8 H27 1.093777
C9 C13 1.382016
C9 C10 1.385168
C10 C14 1.382796
C11 H31 1.091083
C11 H29 1.091224
C11 H30 1.090577
C12 H34 1.091910
C12 H32 1.090804
C12 H33 1.091168
C13 H35 1.082810
C13 C15 1.393359
C14 C16 1.385720
C15 C16 1.389987
C15 H36 1.081659
C16 H37 1.083217
C17 H39 1.092935
C17 C19 1.519256
C17 H38 1.097888
C18 H40 1.096309
C18 H41 1.089945
C18 C20 1.523418
C19 C21 1.522278
C19 H42 1.094922
C19 H43 1.092433
C20 H44 1.094953
C20 H45 1.094295
C20 C22 1.525496
C21 C24 1.521188
C21 H47 1.093007
C21 H46 1.094895
C22 H49 1.093402
C22 H48 1.093696
C22 C25 1.522750
C24 H51 1.092035
C24 H50 1.091975
C24 H52 1.091114
C25 H54 1.092905
C25 H55 1.091879
C25 H53 1.091620
C26 H57 1.089768
C26 H58 1.086753
C26 H56 1.091287

Solvation input

CPCM Dielectric -0.02709376Eh

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 -1514.92554423 Eh
Nuclear Repulsion 2703.33989651 Eh
Electronic Energy -4218.26544074 Eh
One Electron Energy -7446.06970505 Eh
Two Electron Energy 3227.80426431 Eh
Potential Energy -3024.02712772 Eh
Kinetic Energy 1509.10158349 Eh
Virial Ratio 2.00385922
Dispersion correction -0.031071155 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.60103 20.58430 -0.01673
y 9.45801 -9.29513 0.16288
z -12.49665 12.14629 -0.35036
μ [Debye] 0.98299

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92554423 Eh
Final Single Point Energy -1514.95661538
CPCM Dielectric -0.02709376 Eh
Nuclear Repulsion 2703.33989651 Eh
Dispersion correction -0.031071155 Eh

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