GENERAL INFO

Title: Diethofencarb_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285380
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C14H22NO4
Calculation type: Geometry optimization Minimum
Method: ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.508119
C1 H20 1.089708
C1 H21 1.089110
C1 H22 1.089047
C2 O3 1.425705
C2 H23 1.094742
C2 H24 1.094563
O3 C4 1.333456
C4 C16 1.420962
C4 C5 1.384122
C5 C6 1.393274
C5 H25 1.079511
C6 C7 1.371318
C6 H26 1.081878
C7 N8 1.442041
C7 C15 1.395075
N8 C9 1.305502
N8 H27 1.009845
C9 O10 1.308182
C9 O11 1.281137
O10 H41 0.962066
O11 C12 1.479883
C12 C14 1.513020
C12 C13 1.508744
C12 H28 1.095527
C13 H29 1.089265
C13 H31 1.089237
C13 H30 1.088236
C14 H34 1.091203
C14 H33 1.089366
C14 H32 1.089330
C15 C16 1.381834
C15 H35 1.080374
C16 O17 1.336128
O17 C18 1.422541
C18 C19 1.508372
C18 H36 1.095677
C18 H37 1.095368
C19 H39 1.089752
C19 H38 1.089041
C19 H40 1.088958

Total SCF energy

Value Units
Total Energy -902.25271852 Eh
Nuclear Repulsion 1466.82068744 Eh
Electronic Energy -2369.07340595 Eh
One Electron Energy -4122.09521202 Eh
Two Electron Energy 1753.02180607 Eh
Potential Energy -1799.92495466 Eh
Kinetic Energy 897.67223615 Eh
Virial Ratio 2.00510262
Dispersion correction -0.015846611 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.62231 -5.88911 -4.26680
y -2.08695 2.44578 0.35883
z 11.43137 -11.58044 -0.14906
μ [Debye] 10.89023

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -902.25271852 Eh
Nuclear Repulsion 1466.82068744 Eh
Zero point vibrational energy 0.35359192 Eh
Dispersion correction -0.015846611 Eh

Report data Creative Commons License
This HTML file Creative Commons License