GENERAL INFO

Title: Xylylcarb_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414217
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H13NO2
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
O1 C7 1.373837
O1 C12 1.351093
O2 C12 1.202534
N3 H23 1.004491
N3 C13 1.438544
N3 C12 1.350744
C4 C10 1.500240
C4 C6 1.385054
C4 C5 1.400765
C5 C11 1.500053
C5 C8 1.385870
C6 H14 1.083498
C6 C7 1.390635
C7 C9 1.385519
C8 H15 1.083454
C8 C9 1.389239
C9 H16 1.076192
C10 H18 1.088761
C10 H17 1.091832
C10 H19 1.091801
C11 H22 1.092104
C11 H21 1.092189
C11 H20 1.089030
C13 H25 1.090925
C13 H24 1.085810
C13 H26 1.090956

Total SCF energy

Value Units
Total Energy -594.17921412 Eh
Nuclear Repulsion 768.54687987 Eh
Electronic Energy -1362.72609399 Eh
One Electron Energy -2331.04485217 Eh
Two Electron Energy 968.31875818 Eh
Potential Energy -1185.79637829 Eh
Kinetic Energy 591.61716417 Eh
Virial Ratio 2.00433059
Dispersion correction -0.008374668 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.20301 7.39830 0.19529
y 3.26299 -2.27081 0.99219
z 1.18611 -0.85119 0.33492
μ [Debye] 2.70763

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -594.17921412 Eh
Final Single Point Energy -594.18758878
Nuclear Repulsion 768.54687987 Eh
Dispersion correction -0.008374668 Eh

Report data Creative Commons License
This HTML file Creative Commons License