GENERAL INFO

Title: Carbosulfan_CONF692_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386203
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 1.730664
S1 N5 1.653157
O2 C7 1.464963
O2 C10 1.343181
O3 C14 1.377635
O3 C23 1.347796
O4 C23 1.211314
N5 C18 1.461768
N5 C17 1.464232
N6 C26 1.458550
N6 C23 1.353500
C7 C12 1.518745
C7 C8 1.544265
C7 C11 1.511750
C8 H28 1.090279
C8 H27 1.093878
C8 C9 1.498937
C9 C13 1.382140
C9 C10 1.385406
C10 C14 1.384013
C11 H29 1.091010
C11 H31 1.090159
C11 H30 1.091472
C12 H32 1.090790
C12 H33 1.091893
C12 H34 1.090314
C13 C15 1.393433
C13 H35 1.082391
C14 C16 1.386261
C15 H36 1.081429
C15 C16 1.390093
C16 H37 1.082587
C17 H39 1.091290
C17 H38 1.092135
C17 C19 1.521709
C18 H41 1.090522
C18 H40 1.094099
C18 C20 1.524988
C19 C21 1.527004
C19 H43 1.093082
C19 H42 1.094174
C20 H44 1.093277
C20 C22 1.525909
C20 H45 1.093675
C21 H47 1.092550
C21 H46 1.094002
C21 C24 1.523493
C22 H49 1.092781
C22 H48 1.094171
C22 C25 1.522871
C24 H51 1.090643
C24 H50 1.091256
C24 H52 1.092254
C25 H54 1.092534
C25 H53 1.090516
C25 H55 1.090844
C26 H58 1.089809
C26 H57 1.085735
C26 H56 1.090481

Solvation input

CPCM Dielectric -0.03198159Eh

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 -1514.91013739 Eh
Nuclear Repulsion 2852.57436654 Eh
Electronic Energy -4367.48450394 Eh
One Electron Energy -7744.22522497 Eh
Two Electron Energy 3376.74072104 Eh
Potential Energy -3024.00194786 Eh
Kinetic Energy 1509.09181047 Eh
Virial Ratio 2.00385552
Dispersion correction -0.036484670 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.48028 20.89287 -0.58741
y -20.44865 18.89244 -1.55620
z -18.08491 16.42191 -1.66300
μ [Debye] 5.97857

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91013739 Eh
Final Single Point Energy -1514.94662206
CPCM Dielectric -0.03198159 Eh
Nuclear Repulsion 2852.57436654 Eh
Dispersion correction -0.036484670 Eh

Report data Creative Commons License
This HTML file Creative Commons License