Flupyrimin_CONF48_gas

Title:	Flupyrimin_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352780
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Flupyrimin_CONF48_gas
Cl	4.286039	2.290697	1.191470
F	0.439097	-4.205407	0.027599
F	1.384164	-2.294215	0.340655
F	0.597426	-2.807976	-1.601530
O	-1.738237	-2.949416	0.784400
N	-1.998954	1.000199	-0.672921
N	-1.055968	-1.034796	-0.353342
N	2.671061	0.979261	-0.365481
C	-0.870106	1.282558	-1.564955
C	0.401134	1.571595	-0.819988
C	-2.048960	-0.232985	-0.055069
C	-2.933872	1.957269	-0.473437
C	-3.159894	-0.442923	0.816268
C	0.526593	2.673015	0.018428
C	-3.989137	1.771161	0.358350
C	-4.089640	0.531899	1.016760
C	1.511788	0.752902	-0.964515
C	1.725419	2.911981	0.661323
C	2.764248	2.021612	0.419335
C	-0.965626	-2.294518	0.121161
C	0.381249	-2.919311	-0.285413
H	-1.156682	2.139711	-2.176336
H	-0.735766	0.431383	-2.228858
H	-2.790283	2.875767	-1.023965
H	-3.240160	-1.396666	1.309284
H	-0.305102	3.349731	0.178213
H	-4.718704	2.554355	0.492691
H	1.460929	-0.128601	-1.591461
H	-4.917666	0.345319	1.687914
H	1.857570	3.757463	1.320280

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.727555
F2	C21	1.324902
F3	C21	1.337365
F4	C21	1.338392
O5	C20	1.210663
N6	C12	1.352719
N6	C9	1.466202
N6	C11	1.380212
N7	C20	1.349153
N7	C11	1.310687
N8	C17	1.324384
N8	C19	1.308096
C9	H23	1.087802
C9	H22	1.091157
C9	C10	1.501522
C10	C14	1.389895
C10	C17	1.387335
C11	C13	1.427402
C12	C15	1.356499
C12	H24	1.080434
C13	C16	1.361948
C13	H25	1.076630
C14	C18	1.381160
C14	H26	1.084063
C15	C16	1.406903
C15	H27	1.078753
C16	H29	1.082075
C17	H28	1.082911
C18	H30	1.080059
C18	C19	1.389417
C20	C21	1.539396

Total SCF energy

	Value	Units
Total Energy	-1500.13723564	Eh
Nuclear Repulsion	1818.50268200	Eh
Electronic Energy	-3318.63991764	Eh
One Electron Energy	-5674.67518057	Eh
Two Electron Energy	2356.03526293	Eh
Potential Energy	-2995.75735539	Eh
Kinetic Energy	1495.62011975	Eh
Virial Ratio	2.00302023
Dispersion correction	-0.014674217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.95976	19.50191	-2.45784
y	18.58385	-15.53170	3.05214
z	-2.37007	1.88901	-0.48106
μ [Debye]			10.03544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.13723564	Eh
Final Single Point Energy	-1500.15190986
Nuclear Repulsion	1818.502682	Eh
Dispersion correction	-0.014674217	Eh

Report data

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