GENERAL INFO

Title: bromacil_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402950
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H13BrN2O2
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
Br1 C13 1.868173
O2 C9 1.214397
O3 C10 1.214189
N4 C9 1.400261
N4 C10 1.374183
N4 C6 1.482735
N5 C12 1.357854
N5 H24 1.010930
N5 C10 1.371147
C6 H15 1.087414
C6 C8 1.522347
C6 C7 1.530197
C7 H17 1.093388
C7 H16 1.089934
C7 C11 1.522353
C8 H18 1.090926
C8 H20 1.088217
C8 H19 1.090314
C9 C13 1.447841
C11 H21 1.090793
C11 H22 1.091894
C11 H23 1.090680
C12 C13 1.350926
C12 C14 1.488125
C14 H27 1.089845
C14 H26 1.088419
C14 H25 1.089903

Solvation input

CPCM Dielectric -0.02616720Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Br 3.0600
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -3185.08789341 Eh
Nuclear Repulsion 1275.44640391 Eh
Electronic Energy -4460.53429731 Eh
One Electron Energy -6948.77217542 Eh
Two Electron Energy 2488.23787810 Eh
Potential Energy -6363.88895692 Eh
Kinetic Energy 3178.80106352 Eh
Virial Ratio 2.00197774
Dispersion correction -0.011951282 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -50.44113 51.05936 0.61823
y -5.64151 3.47169 -2.16982
z -3.70349 3.53066 -0.17282
μ [Debye] 5.75154

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3185.08789341 Eh
Final Single Point Energy -3185.09984469
CPCM Dielectric -0.0261672 Eh
Nuclear Repulsion 1275.44640391 Eh
Dispersion correction -0.011951282 Eh

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