Title: pyriminobac_methyl_Z_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/246969
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C17H19N3O6
Calculation type: Single point
Method:

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 C12 1.376594
O1 C19 1.345599
O2 C23 1.431662
O2 C17 1.319277
O3 C17 1.207290
O4 C24 1.415587
O4 N7 1.364912
O5 C25 1.425178
O5 C20 1.323816
O6 C26 1.426024
O6 C21 1.324040
N7 C14 1.275499
N8 C20 1.326873
N8 C19 1.315164
N9 C21 1.328842
N9 C19 1.311720
C10 C14 1.482346
C10 C11 1.402083
C10 C13 1.390561
C11 C17 1.489563
C11 C12 1.388803
C12 C15 1.383554
C13 C16 1.386812
C13 H27 1.081001
C14 C18 1.496478
C15 C16 1.383128
C15 H28 1.081889
C16 H29 1.081440
C18 H30 1.092085
C18 H32 1.090873
C18 H31 1.087473
C20 C22 1.388805
C21 C22 1.385572
C22 H33 1.080256
C23 H34 1.089588
C23 H35 1.089462
C23 H36 1.085658
C24 H37 1.092304
C24 H38 1.091979
C24 H39 1.088357
C25 H41 1.089667
C25 H40 1.089663
C25 H42 1.086599
C26 H45 1.089873
C26 H43 1.089401
C26 H44 1.086724

Solvation input

CPCM Dielectric -0.04126339Eh

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 -1274.93419648 Eh
Nuclear Repulsion 2387.86697489 Eh
Electronic Energy -3662.80117137 Eh
One Electron Energy -6488.09428145 Eh
Two Electron Energy 2825.29311008 Eh
Potential Energy -2544.66269943 Eh
Kinetic Energy 1269.72850295 Eh
Virial Ratio 2.00409985
Dispersion correction -0.021069162 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -14.59473 13.55510 -1.03962
y 1.40140 -1.98674 -0.58534
z -1.68011 1.95628 0.27617
μ [Debye] 3.11276

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1274.93419648 Eh
CPCM Dielectric -0.04126339 Eh
Nuclear Repulsion 2387.86697489 Eh
Dispersion correction -0.021069162 Eh

Report data Creative Commons License
This HTML file Creative Commons License