GENERAL INFO

Title: Metolcarb_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382130
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 C11 1.357012
O1 C5 1.386309
O2 C11 1.215133
N3 H20 1.007612
N3 C12 1.444968
N3 C11 1.332424
C4 C7 1.394540
C4 C6 1.391673
C4 C10 1.498997
C5 C8 1.382450
C5 C6 1.385088
C6 H13 1.083688
C7 H14 1.083364
C7 C9 1.386283
C8 C9 1.388844
C8 H15 1.082404
C9 H16 1.082044
C10 H18 1.088980
C10 H17 1.091437
C10 H19 1.090386
C12 H21 1.085707
C12 H23 1.090293
C12 H22 1.089251

Solvation input

CPCM Dielectric -0.02935273Eh

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 -554.87320750 Eh
Nuclear Repulsion 675.74221663 Eh
Electronic Energy -1230.61542413 Eh
One Electron Energy -2094.36166022 Eh
Two Electron Energy 863.74623610 Eh
Potential Energy -1107.34507344 Eh
Kinetic Energy 552.47186594 Eh
Virial Ratio 2.00434654
Dispersion correction -0.007243891 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.01347 -1.56170 -0.54823
y -3.44742 2.85056 -0.59686
z 1.56114 -2.75388 -1.19274
μ [Debye] 3.66533

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -554.8732075 Eh
Final Single Point Energy -554.88045139
CPCM Dielectric -0.02935273 Eh
Nuclear Repulsion 675.74221663 Eh
Dispersion correction -0.007243891 Eh

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