Title: pyrametostrobin_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/229764
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C21H23N3O4
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 C11 1.430709
O1 C9 1.343020
O2 C27 1.421082
O2 N7 1.367495
O3 C28 1.419475
O3 C26 1.330924
O4 C26 1.203499
N5 C16 1.437172
N5 C9 1.350219
N5 N6 1.325412
N6 C10 1.324261
N7 C15 1.414323
N7 C26 1.366348
C8 C14 1.490069
C8 C10 1.414678
C8 C9 1.375754
C10 C13 1.464674
C11 C12 1.502567
C11 H30 1.091511
C11 H29 1.090370
C12 C15 1.394636
C12 C17 1.391646
C13 C19 1.396092
C13 C18 1.394265
C14 H32 1.092385
C14 H33 1.090226
C14 H31 1.089028
C15 C20 1.390495
C16 H34 1.090475
C16 H35 1.087521
C16 H36 1.086482
C17 C21 1.382849
C17 H37 1.083388
C18 C23 1.387038
C18 H38 1.081908
C19 C24 1.383901
C19 H39 1.081641
C20 C22 1.382969
C20 H40 1.081570
C21 C22 1.387240
C21 H41 1.081866
C22 H42 1.081716
C23 C25 1.385805
C23 H43 1.082293
C24 C25 1.388615
C24 H44 1.082340
C25 H45 1.082122
C27 H48 1.092912
C27 H47 1.092410
C27 H46 1.086973
C28 H50 1.090037
C28 H49 1.089714
C28 H51 1.086304

Total SCF energy

Value Units
Total Energy -1279.27191128 Eh
Nuclear Repulsion 2749.69887677 Eh
Electronic Energy -4028.97078805 Eh
One Electron Energy -7208.94138378 Eh
Two Electron Energy 3179.97059573 Eh
Potential Energy -2553.20193499 Eh
Kinetic Energy 1273.93002371 Eh
Virial Ratio 2.00419323
Dispersion correction -0.031201739 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -3.54936 3.84518 0.29581
y 2.80994 -2.45116 0.35878
z -1.65173 1.68132 0.02959
μ [Debye] 1.18434

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1279.27191128 Eh
Nuclear Repulsion 2749.69887677 Eh
Dispersion correction -0.031201739 Eh

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