GENERAL INFO

Title: Carbosulfan_CONF94_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386174
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 1.655647
S1 N6 1.729601
O2 C7 1.465605
O2 C10 1.344133
O3 C14 1.376727
O3 C23 1.346818
O4 C23 1.211517
N5 C18 1.461022
N5 C17 1.463993
N6 C26 1.457917
N6 C23 1.353276
C7 C8 1.545312
C7 C12 1.518945
C7 C11 1.512040
C8 C9 1.498951
C8 H27 1.093634
C8 H28 1.090349
C9 C13 1.382097
C9 C10 1.385334
C10 C14 1.384427
C11 H31 1.090051
C11 H29 1.090375
C11 H30 1.091731
C12 H34 1.092019
C12 H33 1.091604
C12 H32 1.090479
C13 H35 1.082334
C13 C15 1.393448
C14 C16 1.386087
C15 H36 1.081358
C15 C16 1.389813
C16 H37 1.082619
C17 H38 1.093208
C17 H39 1.092765
C17 C19 1.518696
C18 H41 1.094917
C18 C20 1.525454
C18 H40 1.091720
C19 H43 1.094114
C19 C21 1.526459
C19 H42 1.091463
C20 H44 1.093404
C20 C22 1.522997
C20 H45 1.094490
C21 H47 1.095039
C21 H46 1.092667
C21 C24 1.522110
C22 H49 1.093871
C22 H48 1.094174
C22 C25 1.520909
C24 H52 1.090743
C24 H51 1.091971
C24 H50 1.090846
C25 H53 1.091585
C25 H54 1.090696
C25 H55 1.091864
C26 H56 1.085023
C26 H57 1.089230
C26 H58 1.089439

Solvation input

CPCM Dielectric -0.03322654Eh

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 -1514.91180556 Eh
Nuclear Repulsion 2871.32280586 Eh
Electronic Energy -4386.23461143 Eh
One Electron Energy -7781.52214169 Eh
Two Electron Energy 3395.28753027 Eh
Potential Energy -3024.01261550 Eh
Kinetic Energy 1509.10080994 Eh
Virial Ratio 2.00385063
Dispersion correction -0.037218993 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.16819 3.96008 -0.20812
y -5.07797 3.95323 -1.12474
z -33.40538 31.19633 -2.20906
μ [Debye] 6.32304

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.91180556 Eh
Final Single Point Energy -1514.94902455
CPCM Dielectric -0.03322654 Eh
Nuclear Repulsion 2871.32280586 Eh
Dispersion correction -0.037218993 Eh

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