GENERAL INFO

Title: Carbosulfan_CONF1129_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386623
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 1.724998
S1 N5 1.650068
O2 C7 1.462603
O2 C10 1.340699
O3 C23 1.347238
O3 C14 1.377048
O4 C23 1.208763
N5 C18 1.458558
N5 C17 1.460647
N6 C23 1.357435
N6 C26 1.456427
C7 C12 1.513100
C7 C8 1.546397
C7 C11 1.519565
C8 H28 1.094133
C8 H27 1.091006
C8 C9 1.498169
C9 C10 1.385589
C9 C13 1.381886
C10 C14 1.382898
C11 H30 1.092027
C11 H31 1.091056
C11 H29 1.090780
C12 H32 1.090443
C12 H34 1.090914
C12 H33 1.091236
C13 C15 1.393284
C13 H35 1.082783
C14 C16 1.385933
C15 C16 1.389623
C15 H36 1.081715
C16 H37 1.083197
C17 H39 1.094227
C17 H38 1.096560
C17 C19 1.519534
C18 H41 1.094258
C18 H40 1.091850
C18 C20 1.526163
C19 H42 1.094565
C19 H43 1.093774
C19 C21 1.522118
C20 H44 1.092044
C20 H45 1.094548
C20 C22 1.526487
C21 H47 1.092648
C21 H46 1.094648
C21 C24 1.521275
C22 H48 1.094785
C22 H49 1.092990
C22 C25 1.522589
C24 H52 1.092139
C24 H50 1.091999
C24 H51 1.091062
C25 H55 1.090848
C25 H53 1.092191
C25 H54 1.091113
C26 H58 1.086280
C26 H57 1.090976
C26 H56 1.089650

Solvation input

CPCM Dielectric -0.02788503Eh

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 -1514.92533446 Eh
Nuclear Repulsion 2693.79583422 Eh
Electronic Energy -4208.72116869 Eh
One Electron Energy -7426.90297159 Eh
Two Electron Energy 3218.18180290 Eh
Potential Energy -3024.02158207 Eh
Kinetic Energy 1509.09624760 Eh
Virial Ratio 2.00386263
Dispersion correction -0.030787824 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.26374 20.21631 -0.04743
y 12.66215 -12.27963 0.38253
z -6.09226 6.04587 -0.04639
μ [Debye] 0.98682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.92533446 Eh
Final Single Point Energy -1514.95612229
CPCM Dielectric -0.02788503 Eh
Nuclear Repulsion 2693.79583422 Eh
Dispersion correction -0.030787824 Eh

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