GENERAL INFO

Title: Benfuracarb_CONF1089_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387256
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H30N2O5S
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 N7 1.653976
S1 N8 1.722484
O2 C12 1.341599
O2 C9 1.463097
O3 C24 1.345674
O3 C16 1.375064
O4 C24 1.208114
O5 C25 1.326945
O5 C27 1.435126
O6 C25 1.206913
N7 C20 1.458566
N7 C19 1.472833
N8 C26 1.457381
N8 C24 1.358510
C9 C10 1.545633
C9 C14 1.519014
C9 C13 1.512112
C10 C11 1.498526
C10 H29 1.090904
C10 H30 1.094213
C11 C12 1.385938
C11 C15 1.381748
C12 C16 1.382845
C13 H32 1.090469
C13 H33 1.090975
C13 H31 1.091299
C14 H34 1.090653
C14 H36 1.092061
C14 H35 1.091108
C15 H37 1.082752
C15 C17 1.393299
C16 C18 1.386381
C17 H38 1.081748
C17 C18 1.389325
C18 H39 1.082984
C19 H40 1.091850
C19 C22 1.522920
C19 C21 1.524221
C20 H42 1.089841
C20 H41 1.094084
C20 C23 1.523140
C21 H45 1.091048
C21 H43 1.091723
C21 H44 1.090367
C22 H48 1.090439
C22 H47 1.091428
C22 H46 1.091181
C23 C25 1.503847
C23 H50 1.087966
C23 H49 1.093782
C26 H52 1.090374
C26 H51 1.086421
C26 H53 1.090502
C27 H54 1.089249
C27 H55 1.091137
C27 C28 1.511193
C28 H57 1.090893
C28 H58 1.090570
C28 H56 1.089529

Solvation input

CPCM Dielectric -0.03748767Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1664.20694599 Eh
Nuclear Repulsion 3099.21336202 Eh
Electronic Energy -4763.42030802 Eh
One Electron Energy -8442.49989145 Eh
Two Electron Energy 3679.07958343 Eh
Potential Energy -3322.14035711 Eh
Kinetic Energy 1657.93341111 Eh
Virial Ratio 2.00378395
Dispersion correction -0.034090844 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.73337 6.76476 0.03139
y 6.54615 -6.54540 0.00075
z -26.45702 23.58688 -2.87015
μ [Debye] 7.29577

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1664.20694599 Eh
Final Single Point Energy -1664.24103684
CPCM Dielectric -0.03748767 Eh
Nuclear Repulsion 3099.21336202 Eh
Dispersion correction -0.034090844 Eh

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