GENERAL INFO

Title: Carbosulfan_CONF177_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386307
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 1.645945
S1 N6 1.733504
O2 C10 1.339324
O2 C7 1.467251
O3 C14 1.377627
O3 C23 1.346382
O4 C23 1.212112
N5 C17 1.460271
N5 C18 1.464316
N6 C23 1.353788
N6 C26 1.459121
C7 C8 1.551086
C7 C11 1.515025
C7 C12 1.515134
C8 H27 1.092387
C8 H28 1.091834
C8 C9 1.497437
C9 C10 1.384002
C9 C13 1.382873
C10 C14 1.385057
C11 H29 1.091092
C11 H31 1.090610
C11 H30 1.091390
C12 H32 1.090462
C12 H34 1.091332
C12 H33 1.091871
C13 H35 1.082542
C13 C15 1.392908
C14 C16 1.385847
C15 H36 1.081426
C15 C16 1.390275
C16 H37 1.082572
C17 H38 1.093358
C17 H39 1.092029
C17 C19 1.522923
C18 H40 1.092409
C18 H41 1.092735
C18 C20 1.519897
C19 H42 1.092652
C19 C21 1.522416
C19 H43 1.095395
C20 H44 1.093042
C20 H45 1.094544
C20 C22 1.522280
C21 H46 1.091715
C21 H47 1.094481
C21 C24 1.520745
C22 H49 1.092590
C22 H48 1.094068
C22 C25 1.520524
C24 H50 1.091999
C24 H52 1.091570
C24 H51 1.091333
C25 H54 1.090895
C25 H53 1.091522
C25 H55 1.091673
C26 H56 1.090220
C26 H58 1.085410
C26 H57 1.090062

Solvation input

CPCM Dielectric -0.03210424Eh

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 -1514.90925671 Eh
Nuclear Repulsion 2831.57922485 Eh
Electronic Energy -4346.48848156 Eh
One Electron Energy -7702.58419357 Eh
Two Electron Energy 3356.09571201 Eh
Potential Energy -3023.99929736 Eh
Kinetic Energy 1509.09004064 Eh
Virial Ratio 2.00385611
Dispersion correction -0.035200644 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.44587 14.15067 -0.29521
y -9.32583 8.22988 -1.09595
z -22.95139 20.94503 -2.00636
μ [Debye] 5.85924

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90925671 Eh
Final Single Point Energy -1514.94445736
CPCM Dielectric -0.03210424 Eh
Nuclear Repulsion 2831.57922485 Eh
Dispersion correction -0.035200644 Eh

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