GENERAL INFO

Title: Carbosulfan_CONF997_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386168
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 1.648828
S1 N6 1.727618
O2 C10 1.343545
O2 C7 1.466528
O3 C14 1.379866
O3 C23 1.347110
O4 C23 1.211829
N5 C17 1.460431
N5 C18 1.459169
N6 C23 1.354883
N6 C26 1.457326
C7 C12 1.512305
C7 C8 1.545783
C7 C11 1.518332
C8 H28 1.093658
C8 H27 1.090526
C8 C9 1.497430
C9 C10 1.385612
C9 C13 1.381884
C10 C14 1.382108
C11 H30 1.091743
C11 H31 1.090770
C11 H29 1.090298
C12 H34 1.090046
C12 H33 1.090569
C12 H32 1.090914
C13 C15 1.393782
C13 H35 1.082435
C14 C16 1.386153
C15 C16 1.389619
C15 H36 1.081432
C16 H37 1.083305
C17 H39 1.093140
C17 H38 1.096012
C17 C19 1.520299
C18 H41 1.095452
C18 H40 1.091067
C18 C20 1.524148
C19 C21 1.524442
C19 H42 1.094169
C19 H43 1.092505
C20 C22 1.523467
C20 H44 1.093302
C20 H45 1.094003
C21 H46 1.092784
C21 H47 1.092943
C21 C24 1.521336
C22 H48 1.094154
C22 H49 1.094456
C22 C25 1.520699
C24 H50 1.091946
C24 H52 1.090642
C24 H51 1.091064
C25 H55 1.091556
C25 H54 1.090600
C25 H53 1.091874
C26 H57 1.085781
C26 H56 1.090248
C26 H58 1.088415

Solvation input

CPCM Dielectric -0.03466969Eh

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 -1514.91227569 Eh
Nuclear Repulsion 2712.54692293 Eh
Electronic Energy -4227.45919863 Eh
One Electron Energy -7464.53173812 Eh
Two Electron Energy 3237.07253950 Eh
Potential Energy -3024.01221176 Eh
Kinetic Energy 1509.09993606 Eh
Virial Ratio 2.00385153
Dispersion correction -0.031638545 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.14121 16.08287 -0.05835
y 14.29831 -13.81197 0.48634
z -5.83551 5.96460 0.12909
μ [Debye] 1.28755

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91227569 Eh
Final Single Point Energy -1514.94391424
CPCM Dielectric -0.03466969 Eh
Nuclear Repulsion 2712.54692293 Eh
Dispersion correction -0.031638545 Eh

Report data Creative Commons License
This HTML file Creative Commons License