Title: prosulfocarb_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/258197
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H21NOS
Calculation type: Single point
Method:

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 C11 1.820515
S1 C8 1.798956
O2 C8 1.217060
N3 C4 1.459707
N3 C5 1.453722
N3 C8 1.343800
C4 C6 1.525681
C4 H18 1.091439
C4 H19 1.088170
C5 C7 1.524335
C5 H20 1.092130
C5 H21 1.090497
C6 C9 1.521381
C6 H23 1.093761
C6 H22 1.093313
C7 C10 1.519513
C7 H25 1.093439
C7 H24 1.093048
C9 H26 1.091099
C9 H28 1.090987
C9 H27 1.090610
C10 H31 1.091120
C10 H29 1.091033
C10 H30 1.091026
C11 C12 1.499523
C11 H32 1.091926
C11 H33 1.088173
C12 C13 1.394249
C12 C14 1.391425
C13 C15 1.385900
C13 H34 1.083932
C14 C16 1.389251
C14 H35 1.082010
C15 C17 1.389803
C15 H36 1.082615
C16 C17 1.386667
C16 H37 1.082634
C17 H38 1.082504

Solvation input

CPCM Dielectric -0.01990750Eh

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 -1074.42118565 Eh
Nuclear Repulsion 1388.17236405 Eh
Electronic Energy -2462.59354970 Eh
One Electron Energy -4225.34626391 Eh
Two Electron Energy 1762.75271422 Eh
Potential Energy -2144.97918318 Eh
Kinetic Energy 1070.55799753 Eh
Virial Ratio 2.00360857
Dispersion correction -0.019015681 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -13.42568 12.52165 -0.90403
y 7.44270 -7.28332 0.15937
z 4.66334 -3.42264 1.24070
μ [Debye] 3.92294

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1074.42118565 Eh
CPCM Dielectric -0.0199075 Eh
Nuclear Repulsion 1388.17236405 Eh
Dispersion correction -0.019015681 Eh

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