GENERAL INFO

Title: Bendiocarb_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387297
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H13NO4
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 1.350861
O1 C6 1.445370
O2 C8 1.355921
O2 C6 1.439505
O3 C11 1.376835
O3 C15 1.362257
O4 C15 1.213816
N5 H26 1.007692
N5 C16 1.444672
N5 C15 1.330677
C6 C10 1.512415
C6 C9 1.506280
C7 C11 1.372744
C7 C8 1.384727
C8 C12 1.373081
C9 H17 1.089773
C9 H19 1.089427
C9 H18 1.089395
C10 H20 1.089764
C10 H22 1.089629
C10 H21 1.091090
C11 C13 1.395028
C12 C14 1.399506
C12 H23 1.081163
C13 C14 1.384552
C13 H24 1.082156
C14 H25 1.081122
C16 H27 1.089799
C16 H29 1.085452
C16 H28 1.089034

Solvation input

CPCM Dielectric -0.03460839Eh

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 -782.76148696 Eh
Nuclear Repulsion 1137.89276456 Eh
Electronic Energy -1920.65425152 Eh
One Electron Energy -3327.05242337 Eh
Two Electron Energy 1406.39817184 Eh
Potential Energy -1562.25931572 Eh
Kinetic Energy 779.49782876 Eh
Virial Ratio 2.00418687
Dispersion correction -0.011273265 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.44836 0.04284 -0.40553
y 7.98106 -6.83338 1.14769
z 0.45620 -1.82425 -1.36805
μ [Debye] 4.65448

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -782.76148696 Eh
Final Single Point Energy -782.77276023
CPCM Dielectric -0.03460839 Eh
Nuclear Repulsion 1137.89276456 Eh
Dispersion correction -0.011273265 Eh

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