GENERAL INFO

Title: Carbosulfan_CONF986_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386171
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 1.653472
S1 N6 1.729646
O2 C7 1.466470
O2 C10 1.345154
O3 C23 1.344302
O3 C14 1.377014
O4 C23 1.212176
N5 C18 1.460666
N5 C17 1.462631
N6 C26 1.458673
N6 C23 1.355207
C7 C11 1.511422
C7 C8 1.543991
C7 C12 1.519158
C8 H28 1.090438
C8 C9 1.497916
C8 H27 1.094044
C9 C13 1.381435
C9 C10 1.386431
C10 C14 1.382690
C11 H31 1.090895
C11 H30 1.090550
C11 H29 1.090201
C12 H34 1.090694
C12 H32 1.091960
C12 H33 1.090400
C13 H35 1.082411
C13 C15 1.393633
C14 C16 1.386827
C15 H36 1.081428
C15 C16 1.389374
C16 H37 1.083009
C17 C19 1.518251
C17 H38 1.096282
C17 H39 1.093264
C18 H40 1.091578
C18 C20 1.522598
C18 H41 1.094779
C19 H43 1.093731
C19 H42 1.091684
C19 C21 1.524343
C20 H45 1.094150
C20 C22 1.523416
C20 H44 1.092784
C21 H46 1.094231
C21 C24 1.520453
C21 H47 1.093735
C22 H49 1.094023
C22 H48 1.094139
C22 C25 1.520751
C24 H50 1.091623
C24 H52 1.090568
C24 H51 1.091878
C25 H54 1.090686
C25 H55 1.091508
C25 H53 1.091539
C26 H57 1.090074
C26 H56 1.089609
C26 H58 1.085662

Solvation input

CPCM Dielectric -0.03400913Eh

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 -1514.91289362 Eh
Nuclear Repulsion 2711.25444935 Eh
Electronic Energy -4226.16734297 Eh
One Electron Energy -7462.02502167 Eh
Two Electron Energy 3235.85767870 Eh
Potential Energy -3024.00567129 Eh
Kinetic Energy 1509.09277768 Eh
Virial Ratio 2.00385670
Dispersion correction -0.030950007 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.96189 5.87800 -0.08389
y 15.20914 -15.14651 0.06263
z -10.08301 9.50384 -0.57917
μ [Debye] 1.49598

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91289362 Eh
Final Single Point Energy -1514.94384362
CPCM Dielectric -0.03400913 Eh
Nuclear Repulsion 2711.25444935 Eh
Dispersion correction -0.030950007 Eh

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