GENERAL INFO

Title: Carbosulfan_CONF198_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386291
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 1.640384
S1 N6 1.737605
O2 C10 1.343315
O2 C7 1.465297
O3 C23 1.347849
O3 C14 1.376541
O4 C23 1.211321
N5 C17 1.457007
N5 C18 1.460742
N6 C23 1.353795
N6 C26 1.457138
C7 C8 1.544981
C7 C11 1.511613
C7 C12 1.518981
C8 H27 1.093829
C8 H28 1.090497
C8 C9 1.498106
C9 C10 1.385326
C9 C13 1.381997
C10 C14 1.383299
C11 H29 1.090716
C11 H31 1.090225
C11 H30 1.091012
C12 H34 1.091822
C12 H32 1.090265
C12 H33 1.091008
C13 H35 1.082402
C13 C15 1.393445
C14 C16 1.386287
C15 H36 1.081409
C15 C16 1.389765
C16 H37 1.082608
C17 H39 1.091872
C17 H38 1.095193
C17 C19 1.524385
C18 C20 1.524138
C18 H40 1.093155
C18 H41 1.088049
C19 H43 1.094115
C19 H42 1.093414
C19 C21 1.522313
C20 C22 1.524676
C20 H45 1.093784
C20 H44 1.094609
C21 C24 1.520893
C21 H46 1.094174
C21 H47 1.093998
C22 H48 1.092956
C22 H49 1.093315
C22 C25 1.522307
C24 H51 1.091878
C24 H52 1.091581
C24 H50 1.090694
C25 H53 1.092027
C25 H54 1.091063
C25 H55 1.090778
C26 H56 1.088519
C26 H58 1.086078
C26 H57 1.091217

Solvation input

CPCM Dielectric -0.03205189Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.90921011 Eh
Nuclear Repulsion 2832.61192286 Eh
Electronic Energy -4347.52113297 Eh
One Electron Energy -7704.58097979 Eh
Two Electron Energy 3357.05984682 Eh
Potential Energy -3024.01407438 Eh
Kinetic Energy 1509.10486427 Eh
Virial Ratio 2.00384622
Dispersion correction -0.035072391 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.50529 17.20196 -0.30333
y -10.34222 9.25186 -1.09036
z -22.98991 20.99134 -1.99857
μ [Debye] 5.83793

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90921011 Eh
Final Single Point Energy -1514.9442825
CPCM Dielectric -0.03205189 Eh
Nuclear Repulsion 2832.61192286 Eh
Dispersion correction -0.035072391 Eh

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