GENERAL INFO

Title: Carbosulfan_CONF488_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386230
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 1.734103
S1 N5 1.641404
O2 C7 1.465905
O2 C10 1.342803
O3 C23 1.346462
O3 C14 1.378631
O4 C23 1.212254
N5 C17 1.458548
N5 C18 1.456971
N6 C26 1.457707
N6 C23 1.354465
C7 C8 1.542938
C7 C12 1.511536
C7 C11 1.518168
C8 H27 1.090553
C8 H28 1.094062
C8 C9 1.498823
C9 C13 1.381736
C9 C10 1.386654
C10 C14 1.383478
C11 H29 1.090884
C11 H31 1.091778
C11 H30 1.089986
C12 H33 1.091141
C12 H34 1.090862
C12 H32 1.090357
C13 H35 1.082683
C13 C15 1.393572
C14 C16 1.387402
C15 H36 1.081760
C15 C16 1.389554
C16 H37 1.082801
C17 H39 1.091446
C17 H38 1.093918
C17 C19 1.525463
C18 C20 1.523403
C18 H40 1.093483
C18 H41 1.093984
C19 C21 1.525711
C19 H42 1.094375
C19 H43 1.090723
C20 H45 1.092793
C20 H44 1.093229
C20 C22 1.523774
C21 H46 1.095016
C21 H47 1.093203
C21 C24 1.522435
C22 H49 1.094658
C22 H48 1.094218
C22 C25 1.521298
C24 H51 1.092171
C24 H50 1.091008
C24 H52 1.091069
C25 H54 1.091046
C25 H53 1.091631
C25 H55 1.091839
C26 H56 1.090412
C26 H58 1.089693
C26 H57 1.085471

Solvation input

CPCM Dielectric -0.03258161Eh

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 -1514.90998943 Eh
Nuclear Repulsion 2793.20673552 Eh
Electronic Energy -4308.11672495 Eh
One Electron Energy -7626.02190043 Eh
Two Electron Energy 3317.90517547 Eh
Potential Energy -3023.99600986 Eh
Kinetic Energy 1509.08602043 Eh
Virial Ratio 2.00385927
Dispersion correction -0.033797735 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.87285 8.27213 -0.60072
y -1.71483 0.70437 -1.01046
z -33.31312 31.77023 -1.54289
μ [Debye] 4.93031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90998943 Eh
Final Single Point Energy -1514.94378717
CPCM Dielectric -0.03258161 Eh
Nuclear Repulsion 2793.20673552 Eh
Dispersion correction -0.033797735 Eh

Report data Creative Commons License
This HTML file Creative Commons License