GENERAL INFO

Title: Carbosulfan_CONF134_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386338
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 1.656472
S1 N6 1.724146
O2 C10 1.340846
O2 C7 1.466465
O3 C14 1.379059
O3 C23 1.346399
O4 C23 1.211397
N5 C18 1.461709
N5 C17 1.463104
N6 C23 1.356183
N6 C26 1.458875
C7 C8 1.546349
C7 C11 1.512863
C7 C12 1.517617
C8 H27 1.093340
C8 C9 1.497823
C8 H28 1.090793
C9 C10 1.385290
C9 C13 1.382186
C10 C14 1.383721
C11 H30 1.091003
C11 H31 1.090977
C11 H29 1.090413
C12 H32 1.090621
C12 H34 1.091982
C12 H33 1.090808
C13 C15 1.393180
C13 H35 1.082464
C14 C16 1.386218
C15 C16 1.389829
C15 H36 1.081435
C16 H37 1.082645
C17 C19 1.523864
C17 H38 1.090223
C17 H39 1.097239
C18 C20 1.519246
C18 H41 1.097455
C18 H40 1.090765
C19 C21 1.525012
C19 H42 1.093638
C19 H43 1.094621
C20 H44 1.094430
C20 H45 1.092369
C20 C22 1.525930
C21 H46 1.092968
C21 H47 1.092787
C21 C24 1.522215
C22 H48 1.092653
C22 C25 1.522396
C22 H49 1.093689
C24 H52 1.090947
C24 H50 1.091435
C24 H51 1.092224
C25 H55 1.090848
C25 H53 1.092086
C25 H54 1.091107
C26 H56 1.088728
C26 H58 1.085927
C26 H57 1.090305

Solvation input

CPCM Dielectric -0.03218877Eh

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 -1514.91114442 Eh
Nuclear Repulsion 2791.19754229 Eh
Electronic Energy -4306.10868670 Eh
One Electron Energy -7621.79633356 Eh
Two Electron Energy 3315.68764686 Eh
Potential Energy -3024.00649586 Eh
Kinetic Energy 1509.09535144 Eh
Virial Ratio 2.00385383
Dispersion correction -0.034112945 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.37920 17.34031 -0.03889
y -5.53451 4.64180 -0.89271
z -28.31333 26.49450 -1.81883
μ [Debye] 5.15089

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91114442 Eh
Final Single Point Energy -1514.94525736
CPCM Dielectric -0.03218877 Eh
Nuclear Repulsion 2791.19754229 Eh
Dispersion correction -0.034112945 Eh

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