GENERAL INFO

Title: Metolcarb_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382134
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 1.356151
O1 C5 1.380337
O2 C11 1.211302
N3 H20 1.007627
N3 C12 1.443096
N3 C11 1.335218
C4 C7 1.394325
C4 C6 1.391541
C4 C10 1.499140
C5 C8 1.383079
C5 C6 1.385239
C6 H13 1.083926
C7 H14 1.083753
C7 C9 1.386278
C8 C9 1.388455
C8 H15 1.082723
C9 H16 1.082433
C10 H18 1.089390
C10 H17 1.091812
C10 H19 1.090901
C12 H21 1.087321
C12 H23 1.092292
C12 H22 1.089859

Solvation input

CPCM Dielectric -0.02372628Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -554.87636595 Eh
Nuclear Repulsion 675.29912706 Eh
Electronic Energy -1230.17549301 Eh
One Electron Energy -2093.33513819 Eh
Two Electron Energy 863.15964519 Eh
Potential Energy -1107.35665086 Eh
Kinetic Energy 552.48028492 Eh
Virial Ratio 2.00433695
Dispersion correction -0.007225708 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.06828 -1.57274 -0.50446
y -3.46786 2.85627 -0.61158
z 1.32561 -2.45453 -1.12892
μ [Debye] 3.50637

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -554.87636595 Eh
Final Single Point Energy -554.88359165
CPCM Dielectric -0.02372628 Eh
Nuclear Repulsion 675.29912706 Eh
Dispersion correction -0.007225708 Eh

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