Title: cyclopyrimorate_CONF79_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293479
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C19H20ClN3O4
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
Cl1 C27 1.721599
O2 C13 1.383483
O2 C23 1.335756
O3 C21 1.404034
O3 C22 1.402722
O4 C24 1.361824
O4 C25 1.346091
O5 C24 1.202592
N6 C20 1.454832
N6 C19 1.452119
N6 C24 1.346480
N7 N8 1.320122
N7 C23 1.300953
N8 C27 1.300713
C9 C11 1.498882
C9 C10 1.497328
C9 C12 1.487368
C9 H28 1.086647
C10 C11 1.495712
C10 H29 1.082666
C10 H30 1.081812
C11 H32 1.082532
C11 H31 1.082243
C12 C14 1.389684
C12 C13 1.389576
C13 C15 1.388063
C14 C16 1.384913
C14 H33 1.082510
C15 C18 1.498504
C15 C17 1.390171
C16 C17 1.385265
C16 H34 1.081824
C17 H35 1.082957
C18 H37 1.091494
C18 H38 1.090310
C18 H36 1.088785
C19 C21 1.519498
C19 H39 1.095726
C19 H40 1.087583
C20 C22 1.520428
C20 H42 1.095933
C20 H41 1.086390
C21 H44 1.099997
C21 H43 1.090866
C22 H46 1.100145
C22 H45 1.091059
C23 C25 1.414697
C25 C26 1.368279
C26 C27 1.402364
C26 H47 1.076798

Total SCF energy

Value Units
Total Energy -1661.47575562 Eh
Nuclear Repulsion 2681.45060871 Eh
Electronic Energy -4342.92636433 Eh
One Electron Energy -7602.54456460 Eh
Two Electron Energy 3259.61820028 Eh
Potential Energy -3317.32417316 Eh
Kinetic Energy 1655.84841754 Eh
Virial Ratio 2.00339846
Dispersion correction -0.024532373 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 34.76166 -32.94532 1.81634
y -1.85132 2.50407 0.65275
z 6.53829 -6.27956 0.25873
μ [Debye] 4.94974

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1661.47575562 Eh
Nuclear Repulsion 2681.45060871 Eh
Dispersion correction -0.024532373 Eh

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