GENERAL INFO

Title: Carbosulfan_CONF817_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386189
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 1.650886
S1 N6 1.729604
O2 C10 1.344252
O2 C7 1.466127
O3 C14 1.377666
O3 C23 1.344140
O4 C23 1.212115
N5 C17 1.459027
N5 C18 1.461922
N6 C23 1.354931
N6 C26 1.458277
C7 C11 1.518957
C7 C12 1.511776
C7 C8 1.544041
C8 H27 1.090434
C8 H28 1.093839
C8 C9 1.497989
C9 C13 1.381404
C9 C10 1.386621
C10 C14 1.382431
C11 H30 1.090294
C11 H29 1.090717
C11 H31 1.091837
C12 H33 1.090119
C12 H34 1.090810
C12 H32 1.090470
C13 H35 1.082422
C13 C15 1.393953
C14 C16 1.386924
C15 C16 1.389034
C15 H36 1.081363
C16 H37 1.083216
C17 H38 1.094919
C17 H39 1.091855
C17 C19 1.523053
C18 C20 1.519229
C18 H41 1.095909
C18 H40 1.093572
C19 C21 1.523031
C19 H43 1.092677
C19 H42 1.094118
C20 H45 1.094387
C20 C22 1.522436
C20 H44 1.092081
C21 H47 1.094134
C21 C24 1.520677
C21 H46 1.094164
C22 H49 1.092419
C22 H48 1.094341
C22 C25 1.521026
C24 H52 1.090640
C24 H50 1.091547
C24 H51 1.091454
C25 H54 1.090706
C25 H55 1.091571
C25 H53 1.091786
C26 H58 1.090223
C26 H57 1.085401
C26 H56 1.089247

Solvation input

CPCM Dielectric -0.03385620Eh

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 -1514.91203944 Eh
Nuclear Repulsion 2700.22185153 Eh
Electronic Energy -4215.13389097 Eh
One Electron Energy -7440.04122779 Eh
Two Electron Energy 3224.90733682 Eh
Potential Energy -3024.01661402 Eh
Kinetic Energy 1509.10457458 Eh
Virial Ratio 2.00384829
Dispersion correction -0.030430645 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.13288 16.16833 0.03545
y 7.98504 -7.76323 0.22182
z -8.79481 8.17533 -0.61948
μ [Debye] 1.67491

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91203944 Eh
Final Single Point Energy -1514.94247009
CPCM Dielectric -0.0338562 Eh
Nuclear Repulsion 2700.22185153 Eh
Dispersion correction -0.030430645 Eh

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