GENERAL INFO

Title: Carbosulfan_CONF421_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386248
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 1.730181
S1 N5 1.655596
O2 C7 1.465080
O2 C10 1.342820
O3 C14 1.378234
O3 C23 1.348098
O4 C23 1.211324
N5 C17 1.464477
N5 C18 1.462153
N6 C26 1.458894
N6 C23 1.353777
C7 C12 1.518841
C7 C8 1.544235
C7 C11 1.511844
C8 H28 1.090422
C8 C9 1.498987
C8 H27 1.094033
C9 C13 1.382188
C9 C10 1.384933
C10 C14 1.383870
C11 H30 1.091595
C11 H31 1.090155
C11 H29 1.090653
C12 H34 1.090285
C12 H32 1.090840
C12 H33 1.091803
C13 H35 1.082350
C13 C15 1.393455
C14 C16 1.385837
C15 H36 1.081414
C15 C16 1.390221
C16 H37 1.082546
C17 C19 1.521019
C17 H38 1.092039
C17 H39 1.091042
C18 H40 1.093936
C18 H41 1.090477
C18 C20 1.525757
C19 C21 1.527007
C19 H43 1.093035
C19 H42 1.094187
C20 C22 1.525914
C20 H45 1.093511
C20 H44 1.093636
C21 H46 1.094093
C21 C24 1.523884
C21 H47 1.092488
C22 H49 1.092895
C22 C25 1.522663
C22 H48 1.094482
C24 H51 1.090783
C24 H50 1.091219
C24 H52 1.092162
C25 H55 1.091995
C25 H53 1.090807
C25 H54 1.090773
C26 H58 1.089912
C26 H57 1.085670
C26 H56 1.090449

Solvation input

CPCM Dielectric -0.03199105Eh

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 -1514.91011776 Eh
Nuclear Repulsion 2861.01081343 Eh
Electronic Energy -4375.92093119 Eh
One Electron Energy -7761.05066423 Eh
Two Electron Energy 3385.12973304 Eh
Potential Energy -3024.00515793 Eh
Kinetic Energy 1509.09504017 Eh
Virial Ratio 2.00385335
Dispersion correction -0.037036582 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.64976 22.85274 -0.79701
y -20.32494 18.64610 -1.67885
z -14.75077 13.27347 -1.47730
μ [Debye] 6.03438

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91011776 Eh
Final Single Point Energy -1514.94715434
CPCM Dielectric -0.03199105 Eh
Nuclear Repulsion 2861.01081343 Eh
Dispersion correction -0.037036582 Eh

Report data Creative Commons License
This HTML file Creative Commons License