GENERAL INFO

Title: Metolcarb_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382129
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11NO2
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 C5 1.385668
O1 C11 1.359114
O2 C11 1.214781
N3 H20 1.008411
N3 C12 1.443295
N3 C11 1.332988
C4 C6 1.392951
C4 C10 1.498949
C4 C7 1.393075
C5 C6 1.383411
C5 C8 1.383643
C6 H13 1.083926
C7 C9 1.387815
C7 H14 1.083110
C8 C9 1.387320
C8 H15 1.082398
C9 H16 1.082057
C10 H18 1.089529
C10 H17 1.091849
C10 H19 1.089371
C12 H22 1.089213
C12 H23 1.085244
C12 H21 1.089051

Solvation input

CPCM Dielectric -0.02856354Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -554.87236547 Eh
Nuclear Repulsion 675.82271936 Eh
Electronic Energy -1230.69508483 Eh
One Electron Energy -2094.52963827 Eh
Two Electron Energy 863.83455344 Eh
Potential Energy -1107.34886554 Eh
Kinetic Energy 552.47650007 Eh
Virial Ratio 2.00433659
Dispersion correction -0.007189862 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.81489 -1.42501 -0.61012
y -3.74080 3.92002 0.17922
z 0.55719 0.74243 1.29962
μ [Debye] 3.67761

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -554.87236547 Eh
Final Single Point Energy -554.87955533
CPCM Dielectric -0.02856354 Eh
Nuclear Repulsion 675.82271936 Eh
Dispersion correction -0.007189862 Eh

Report data Creative Commons License
This HTML file Creative Commons License