GENERAL INFO

Title: Carbosulfan_CONF611_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386214
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 1.658198
S1 N6 1.726859
O2 C10 1.342727
O2 C7 1.465532
O3 C14 1.378151
O3 C23 1.346269
O4 C23 1.211726
N5 C17 1.461340
N5 C18 1.461988
N6 C23 1.354853
N6 C26 1.459573
C7 C8 1.545270
C7 C11 1.511753
C7 C12 1.517819
C8 H27 1.093733
C8 C9 1.498305
C8 H28 1.090502
C9 C10 1.385411
C9 C13 1.381976
C10 C14 1.382856
C11 H31 1.090576
C11 H29 1.090942
C11 H30 1.090118
C12 H33 1.090278
C12 H32 1.091826
C12 H34 1.090776
C13 H35 1.082397
C13 C15 1.393552
C14 C16 1.386177
C15 C16 1.389748
C15 H36 1.081345
C16 H37 1.082608
C17 H38 1.097444
C17 C19 1.520314
C17 H39 1.091928
C18 H40 1.092858
C18 H41 1.096433
C18 C20 1.519174
C19 H42 1.094225
C19 C21 1.524906
C19 H43 1.092524
C20 C22 1.522480
C20 H44 1.091584
C20 H45 1.094325
C21 H46 1.093109
C21 H47 1.092896
C21 C24 1.521745
C22 C25 1.521388
C22 H49 1.092601
C22 H48 1.094615
C24 H50 1.091981
C24 H52 1.090754
C24 H51 1.091364
C25 H53 1.091516
C25 H54 1.091730
C25 H55 1.090716
C26 H57 1.089271
C26 H56 1.085466
C26 H58 1.089807

Solvation input

CPCM Dielectric -0.03167994Eh

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 -1514.91030805 Eh
Nuclear Repulsion 2777.84577416 Eh
Electronic Energy -4292.75608222 Eh
One Electron Energy -7595.27583369 Eh
Two Electron Energy 3302.51975147 Eh
Potential Energy -3024.02093040 Eh
Kinetic Energy 1509.11062234 Eh
Virial Ratio 2.00384312
Dispersion correction -0.032850619 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.44264 19.29029 -0.15235
y -3.16867 1.90374 -1.26493
z -24.77793 23.34331 -1.43461
μ [Debye] 4.87693

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91030805 Eh
Final Single Point Energy -1514.94315867
CPCM Dielectric -0.03167994 Eh
Nuclear Repulsion 2777.84577416 Eh
Dispersion correction -0.032850619 Eh

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