GENERAL INFO

Title: EPN_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384373
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H14NO4PS
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 P2 1.919513
P2 O3 1.640687
P2 C8 1.793005
P2 O4 1.604906
O3 C9 1.364218
O4 C12 1.435527
O5 N7 1.206061
O6 N7 1.206972
N7 C18 1.458977
C8 C10 1.393705
C8 C11 1.389859
C9 C16 1.388441
C9 C15 1.388898
C10 H22 1.081780
C10 C13 1.384459
C11 C14 1.386345
C11 H23 1.082427
C12 H24 1.089730
C12 H25 1.091773
C12 C21 1.510529
C13 C17 1.388544
C13 H26 1.081733
C14 C17 1.386101
C14 H27 1.081602
C15 H28 1.080470
C15 C19 1.383013
C16 C20 1.381848
C16 H29 1.081160
C17 H30 1.082015
C18 C19 1.386276
C18 C20 1.386109
C19 H31 1.079941
C20 H32 1.079813
C21 H34 1.090590
C21 H33 1.089414
C21 H35 1.089922

Total SCF energy

Value Units
Total Energy -1637.20052961 Eh
Nuclear Repulsion 1962.98642323 Eh
Electronic Energy -3600.18695284 Eh
One Electron Energy -6147.39007064 Eh
Two Electron Energy 2547.20311779 Eh
Potential Energy -3269.34348061 Eh
Kinetic Energy 1632.14295100 Eh
Virial Ratio 2.00309874
Dispersion correction -0.017929377 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.72226 -9.43452 2.28774
y 5.96657 -5.94441 0.02216
z 2.29296 -1.65955 0.63341
μ [Debye] 6.03400

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1637.20052961 Eh
Final Single Point Energy -1637.21845899
Nuclear Repulsion 1962.98642323 Eh
Dispersion correction -0.017929377 Eh

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