Title: pyriminobac_methyl_E_CONF84_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/247141
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 1.376822
O1 C19 1.345778
O2 C23 1.431036
O2 C17 1.320201
O3 C17 1.207100
O4 C24 1.415877
O4 N7 1.366285
O5 C25 1.425065
O5 C20 1.324441
O6 C26 1.425220
O6 C21 1.324137
N7 C14 1.275163
N8 C20 1.328994
N8 C19 1.311654
N9 C21 1.326493
N9 C19 1.315185
C10 C14 1.482786
C10 C11 1.401893
C10 C13 1.390471
C11 C17 1.488253
C11 C12 1.389870
C12 C15 1.382878
C13 C16 1.386745
C13 H27 1.081048
C14 C18 1.496647
C15 C16 1.383452
C15 H28 1.081804
C16 H29 1.081349
C18 H32 1.092109
C18 H30 1.090678
C18 H31 1.087407
C20 C22 1.385583
C21 C22 1.388549
C22 H33 1.080136
C23 H34 1.089541
C23 H36 1.089439
C23 H35 1.085628
C24 H39 1.092078
C24 H37 1.091963
C24 H38 1.088095
C25 H41 1.089800
C25 H40 1.089599
C25 H42 1.086709
C26 H44 1.089702
C26 H43 1.089573
C26 H45 1.086633

Solvation input

CPCM Dielectric -0.04128568Eh

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 -1274.93438769 Eh
Nuclear Repulsion 2394.15896537 Eh
Electronic Energy -3669.09335305 Eh
One Electron Energy -6500.76572224 Eh
Two Electron Energy 2831.67236919 Eh
Potential Energy -2544.66469660 Eh
Kinetic Energy 1269.73030891 Eh
Virial Ratio 2.00409857
Dispersion correction -0.021154653 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -13.42801 12.23804 -1.18997
y -0.74876 0.46614 -0.28262
z 6.29663 -6.55567 -0.25904
μ [Debye] 3.17777

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1274.93438769 Eh
CPCM Dielectric -0.04128568 Eh
Nuclear Repulsion 2394.15896537 Eh
Dispersion correction -0.021154653 Eh

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