GENERAL INFO

Title: Carbosulfan_CONF90_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386179
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 1.645858
S1 N6 1.736514
O2 C10 1.344590
O2 C7 1.465418
O3 C23 1.347654
O3 C14 1.377508
O4 C23 1.212023
N5 C18 1.460525
N5 C17 1.459145
N6 C23 1.355128
N6 C26 1.458139
C7 C11 1.519535
C7 C12 1.511342
C7 C8 1.543006
C8 C9 1.498614
C8 H28 1.094075
C8 H27 1.090224
C9 C13 1.381399
C9 C10 1.387169
C10 C14 1.384694
C11 H29 1.091731
C11 H30 1.090620
C11 H31 1.090271
C12 H33 1.090907
C12 H32 1.090110
C12 H34 1.090506
C13 H35 1.082507
C13 C15 1.393409
C14 C16 1.387490
C15 C16 1.389061
C15 H36 1.081394
C16 H37 1.082623
C17 H38 1.095148
C17 C19 1.523756
C17 H39 1.090898
C18 H41 1.095833
C18 H40 1.093798
C18 C20 1.518679
C19 H43 1.091185
C19 H42 1.094331
C19 C21 1.524679
C20 H45 1.094208
C20 H44 1.093760
C20 C22 1.521878
C21 C24 1.520272
C21 H46 1.094448
C21 H47 1.094459
C22 H49 1.092447
C22 H48 1.094355
C22 C25 1.520729
C24 H52 1.090758
C24 H51 1.091709
C24 H50 1.091080
C25 H54 1.090672
C25 H55 1.091598
C25 H53 1.091706
C26 H58 1.088507
C26 H57 1.087606
C26 H56 1.092000

Solvation input

CPCM Dielectric -0.03190775Eh

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 -1514.90962880 Eh
Nuclear Repulsion 2780.69961632 Eh
Electronic Energy -4295.60924512 Eh
One Electron Energy -7600.99080242 Eh
Two Electron Energy 3305.38155730 Eh
Potential Energy -3023.99201506 Eh
Kinetic Energy 1509.08238626 Eh
Virial Ratio 2.00386145
Dispersion correction -0.033666438 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.52065 19.20127 -1.31938
y -2.53903 1.24185 -1.29718
z -19.11975 18.31507 -0.80468
μ [Debye] 5.12849

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.9096288 Eh
Final Single Point Energy -1514.94329523
CPCM Dielectric -0.03190775 Eh
Nuclear Repulsion 2780.69961632 Eh
Dispersion correction -0.033666438 Eh

Report data Creative Commons License
This HTML file Creative Commons License