GENERAL INFO

Title: Carbosulfan_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386180
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 1.655032
S1 N6 1.734603
O2 C10 1.341036
O2 C7 1.466572
O3 C14 1.376160
O3 C23 1.348042
O4 C23 1.211831
N5 C18 1.463860
N5 C17 1.459898
N6 C23 1.352418
N6 C26 1.457190
C7 C8 1.549771
C7 C11 1.513933
C7 C12 1.516235
C8 H27 1.092952
C8 H28 1.091191
C8 C9 1.497272
C9 C13 1.383074
C9 C10 1.383633
C10 C14 1.384676
C11 H31 1.091297
C11 H30 1.090288
C11 H29 1.091518
C12 H34 1.090344
C12 H33 1.091397
C12 H32 1.091199
C13 C15 1.392900
C13 H35 1.082482
C14 C16 1.385200
C15 C16 1.390448
C15 H36 1.081424
C16 H37 1.082564
C17 H38 1.094841
C17 H39 1.091859
C17 C19 1.525907
C18 C20 1.519284
C18 H41 1.092547
C18 H40 1.094405
C19 H43 1.093693
C19 H42 1.094316
C19 C21 1.522541
C20 H45 1.092209
C20 H44 1.093167
C20 C22 1.527723
C21 C24 1.520570
C21 H46 1.094284
C21 H47 1.094227
C22 H49 1.092663
C22 H48 1.094112
C22 C25 1.523228
C24 H51 1.091798
C24 H52 1.090631
C24 H50 1.092035
C25 H55 1.092047
C25 H54 1.091380
C25 H53 1.090925
C26 H57 1.088236
C26 H58 1.089547
C26 H56 1.085731

Solvation input

CPCM Dielectric -0.03227175Eh

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 -1514.91022710 Eh
Nuclear Repulsion 2876.19622635 Eh
Electronic Energy -4391.10645346 Eh
One Electron Energy -7791.59516777 Eh
Two Electron Energy 3400.48871432 Eh
Potential Energy -3024.00255557 Eh
Kinetic Energy 1509.09232847 Eh
Virial Ratio 2.00385523
Dispersion correction -0.037471489 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.18347 10.96920 -0.21428
y -16.58974 15.47548 -1.11426
z -23.36057 21.26784 -2.09272
μ [Debye] 6.05085

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9102271 Eh
Final Single Point Energy -1514.94769859
CPCM Dielectric -0.03227175 Eh
Nuclear Repulsion 2876.19622635 Eh
Dispersion correction -0.037471489 Eh

Report data Creative Commons License
This HTML file Creative Commons License