GENERAL INFO

Title: eptc_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/368202
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H19NOS
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 C8 1.798730
S1 C11 1.811668
O2 C8 1.208766
N3 C5 1.449819
N3 C8 1.354221
N3 C4 1.454474
C4 H14 1.094046
C4 C6 1.525097
C4 H13 1.088453
C5 H16 1.093022
C5 H15 1.092899
C5 C7 1.524813
C6 H17 1.094323
C6 H18 1.093466
C6 C9 1.520929
C7 H19 1.091723
C7 C10 1.521098
C7 H20 1.093578
C9 H21 1.089902
C9 H23 1.089987
C9 H22 1.090063
C10 H26 1.089377
C10 H24 1.091552
C10 H25 1.091066
C11 H27 1.090982
C11 H28 1.088546
C11 C12 1.516513
C12 H31 1.087856
C12 H30 1.091294
C12 H29 1.089392

Total SCF energy

Value Units
Total Energy -882.66203532 Eh
Nuclear Repulsion 875.14902385 Eh
Electronic Energy -1757.81105916 Eh
One Electron Energy -2944.10107023 Eh
Two Electron Energy 1186.29001106 Eh
Potential Energy -1762.33637579 Eh
Kinetic Energy 879.67434048 Eh
Virial Ratio 2.00339636
Dispersion correction -0.012409623 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.48032 -6.92510 0.55522
y -3.22550 2.58445 -0.64105
z -1.67235 1.74316 0.07081
μ [Debye] 2.16311

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -882.66203532 Eh
Final Single Point Energy -882.67444494
Nuclear Repulsion 875.14902385 Eh
Dispersion correction -0.012409623 Eh

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