GENERAL INFO

Title: Carbosulfan_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386328
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 1.735774
S1 N5 1.644744
O2 C10 1.341096
O2 C7 1.466799
O3 C14 1.374305
O3 C23 1.345341
O4 C23 1.212180
N5 C17 1.464176
N5 C18 1.461218
N6 C23 1.353098
N6 C26 1.458481
C7 C12 1.512629
C7 C8 1.548919
C7 C11 1.516973
C8 H27 1.091133
C8 C9 1.497743
C8 H28 1.093065
C9 C13 1.382475
C9 C10 1.384993
C10 C14 1.384797
C11 H30 1.090605
C11 H31 1.092044
C11 H29 1.091977
C12 H33 1.090773
C12 H34 1.090258
C12 H32 1.091285
C13 C15 1.393072
C13 H35 1.082454
C14 C16 1.386433
C15 C16 1.389918
C15 H36 1.081395
C16 H37 1.082570
C17 H39 1.090671
C17 H38 1.094904
C17 C19 1.524165
C18 H41 1.095138
C18 H40 1.092917
C18 C20 1.519012
C19 C21 1.520244
C19 H42 1.094934
C19 H43 1.094432
C20 H45 1.090879
C20 H44 1.094099
C20 C22 1.524323
C21 H47 1.092992
C21 H46 1.093464
C21 C24 1.521411
C22 H49 1.094033
C22 H48 1.095160
C22 C25 1.520336
C24 H51 1.092115
C24 H52 1.091819
C24 H50 1.090786
C25 H53 1.092036
C25 H54 1.091550
C25 H55 1.090667
C26 H57 1.090392
C26 H56 1.085543
C26 H58 1.088647

Solvation input

CPCM Dielectric -0.03290722Eh

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 -1514.91005215 Eh
Nuclear Repulsion 2881.42159511 Eh
Electronic Energy -4396.33164726 Eh
One Electron Energy -7802.06886482 Eh
Two Electron Energy 3405.73721757 Eh
Potential Energy -3023.99787369 Eh
Kinetic Energy 1509.08782155 Eh
Virial Ratio 2.00385811
Dispersion correction -0.037902252 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.03629 8.72946 -0.30683
y -13.59402 12.57649 -1.01752
z -23.39200 21.13672 -2.25528
μ [Debye] 6.33707

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91005215 Eh
Final Single Point Energy -1514.9479544
CPCM Dielectric -0.03290722 Eh
Nuclear Repulsion 2881.42159511 Eh
Dispersion correction -0.037902252 Eh

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