GENERAL INFO

Title: Carbosulfan_CONF60_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386217
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 1.638840
S1 N6 1.734859
O2 C10 1.341470
O2 C7 1.464171
O3 C23 1.348230
O3 C14 1.376842
O4 C23 1.211612
N5 C17 1.457727
N5 C18 1.460955
N6 C23 1.354081
N6 C26 1.457057
C7 C8 1.547391
C7 C11 1.512519
C7 C12 1.518078
C8 H28 1.090700
C8 H27 1.093397
C8 C9 1.498443
C9 C10 1.384520
C9 C13 1.382335
C10 C14 1.383331
C11 H30 1.090731
C11 H29 1.090094
C11 H31 1.091508
C12 H33 1.091773
C12 H34 1.090233
C12 H32 1.091677
C13 H35 1.082402
C13 C15 1.393492
C14 C16 1.386009
C15 H36 1.081388
C15 C16 1.390037
C16 H37 1.082598
C17 H39 1.092467
C17 H38 1.092929
C17 C19 1.522937
C18 C20 1.524154
C18 H40 1.092814
C18 H41 1.087491
C19 C21 1.521440
C19 H43 1.094826
C19 H42 1.092891
C20 C22 1.524625
C20 H45 1.094145
C20 H44 1.094776
C21 H47 1.094521
C21 C24 1.520720
C21 H46 1.092742
C22 H48 1.092993
C22 H49 1.093718
C22 C25 1.522143
C24 H51 1.091424
C24 H50 1.092069
C24 H52 1.091577
C25 H54 1.090873
C25 H55 1.090691
C25 H53 1.091866
C26 H56 1.085584
C26 H57 1.089723
C26 H58 1.090424

Solvation input

CPCM Dielectric -0.03170381Eh

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 -1514.90860085 Eh
Nuclear Repulsion 2858.37870183 Eh
Electronic Energy -4373.28730268 Eh
One Electron Energy -7756.29727688 Eh
Two Electron Energy 3383.00997420 Eh
Potential Energy -3024.01651070 Eh
Kinetic Energy 1509.10790984 Eh
Virial Ratio 2.00384379
Dispersion correction -0.036466061 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.02674 14.71901 -0.30773
y -9.73288 8.79445 -0.93843
z -20.36010 18.37228 -1.98782
μ [Debye] 5.64185

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90860085 Eh
Final Single Point Energy -1514.94506692
CPCM Dielectric -0.03170381 Eh
Nuclear Repulsion 2858.37870183 Eh
Dispersion correction -0.036466061 Eh

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