Flupyrimin_CONF12_gas

Title:	Flupyrimin_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352784
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_CONF12_gas
Cl	3.938231	3.437051	1.542628
F	0.314313	-3.317583	-1.680451
F	-0.138932	-4.749566	-0.139012
F	1.100406	-3.047297	0.311041
O	-2.119222	-3.191188	0.593621
N	-1.700449	0.797078	-0.725635
N	-1.062623	-1.359483	-0.385207
N	1.959168	3.444048	-0.138517
C	-0.488409	0.973292	-1.541795
C	0.654080	1.528766	-0.743620
C	-1.966443	-0.431172	-0.159891
C	-2.495574	1.874244	-0.541463
C	-3.173971	-0.515033	0.594131
C	1.430111	0.734516	0.099478
C	-3.635330	1.813410	0.191876
C	-3.973092	0.575365	0.765639
C	0.976757	2.874737	-0.822172
C	2.457579	1.315139	0.814706
C	2.666419	2.680451	0.654140
C	-1.212847	-2.638460	0.011006
C	0.028247	-3.459396	-0.383727
H	-0.745522	1.650665	-2.356967
H	-0.238629	0.006825	-1.970224
H	-2.165769	2.786799	-1.017027
H	-3.428538	-1.464741	1.033087
H	1.230660	-0.325052	0.186330
H	-4.248787	2.692149	0.315651
H	0.421928	3.535885	-1.482514
H	-4.876472	0.482892	1.354013
H	3.082813	0.731995	1.474827

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	1.726082
F2	C21	1.335454
F3	C21	1.323772
F4	C21	1.342406
O5	C20	1.210977
N6	C12	1.351455
N6	C9	1.471805
N6	C11	1.378193
N7	C20	1.347343
N7	C11	1.315074
N8	C19	1.308277
N8	C17	1.325379
C9	H23	1.086278
C9	H22	1.090618
C9	C10	1.500305
C10	C17	1.386336
C10	C14	1.394228
C11	C13	1.426081
C12	C15	1.356662
C12	H24	1.080597
C13	C16	1.362709
C13	H25	1.076769
C14	C18	1.379987
C14	H26	1.081669
C15	C16	1.405718
C15	H27	1.078810
C16	H29	1.082049
C17	H28	1.086740
C18	C19	1.390494
C18	H30	1.080155
C20	C21	1.539501

Total SCF energy

	Value	Units
Total Energy	-1500.14047939	Eh
Nuclear Repulsion	1779.46371579	Eh
Electronic Energy	-3279.60419518	Eh
One Electron Energy	-5596.07992316	Eh
Two Electron Energy	2316.47572798	Eh
Potential Energy	-2995.76349543	Eh
Kinetic Energy	1495.62301605	Eh
Virial Ratio	2.00302046
Dispersion correction	-0.013955956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.83191	15.30861	-1.52330
y	15.15163	-13.24608	1.90555
z	-3.02015	2.51684	-0.50332
μ [Debye]			6.33152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.14047939	Eh
Final Single Point Energy	-1500.15443534
Nuclear Repulsion	1779.46371579	Eh
Dispersion correction	-0.013955956	Eh

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