GENERAL INFO

Title: Metolcarb_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382128
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 1.358079
O1 C5 1.384450
O2 C11 1.214501
N3 C11 1.332298
N3 H20 1.007224
N3 C12 1.444828
C4 C6 1.392069
C4 C7 1.393871
C4 C10 1.499418
C5 C8 1.384519
C5 C6 1.385505
C6 H13 1.083662
C7 C9 1.386458
C7 H14 1.083244
C8 C9 1.387899
C8 H15 1.082146
C9 H16 1.082037
C10 H18 1.090080
C10 H17 1.091561
C10 H19 1.088955
C12 H22 1.085171
C12 H23 1.088785
C12 H21 1.090085

Solvation input

CPCM Dielectric -0.02853650Eh

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 -554.87289392 Eh
Nuclear Repulsion 674.12354573 Eh
Electronic Energy -1228.99643965 Eh
One Electron Energy -2091.06710548 Eh
Two Electron Energy 862.07066584 Eh
Potential Energy -1107.34241205 Eh
Kinetic Energy 552.46951813 Eh
Virial Ratio 2.00435024
Dispersion correction -0.007170560 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.32255 -1.83193 -0.50939
y -3.06308 2.88469 -0.17839
z 0.61668 0.80716 1.42384
μ [Debye] 3.87040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -554.87289392 Eh
Final Single Point Energy -554.88006448
CPCM Dielectric -0.0285365 Eh
Nuclear Repulsion 674.12354573 Eh
Dispersion correction -0.007170560 Eh

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