pyraflufen-ethyl_CONF71_gas

Title:	pyraflufen-ethyl_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362785
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2F3N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyraflufen-ethyl_CONF71_gas
Cl	-2.213266	-2.206233	1.599676
Cl	4.837480	-1.759448	0.393940
F	-0.004056	-2.763319	-0.479456
F	-5.260660	-0.528723	-1.217869
F	-6.360172	-0.760499	0.636261
O	3.810973	0.851373	0.963084
O	-4.382003	0.098753	0.732081
O	3.357619	2.233084	-1.248412
O	2.330030	3.885414	-0.123366
N	-2.520778	1.157610	-0.223757
N	-1.211600	1.004563	-0.365793
C	-0.904257	-0.156681	0.185544
C	0.492372	-0.586011	0.253497
C	-2.059791	-0.762490	0.711314
C	-3.073225	0.116697	0.420994
C	1.471096	0.339749	0.613808
C	0.898385	-1.867283	-0.069848
C	2.815347	0.004311	0.645721
C	2.226715	-2.242979	-0.017706
C	3.180522	-1.309341	0.339425
C	-3.191048	2.314658	-0.764591
C	3.510070	2.209976	1.102734
C	-5.152028	-0.842092	0.087575
C	2.981196	2.878497	-0.160405
C	2.805184	2.633667	-2.508850
C	1.503398	1.910502	-2.777018
H	1.133996	1.336663	0.864183
H	2.516897	-3.252604	-0.273037
H	-3.839813	2.766852	-0.017953
H	-3.782988	2.051189	-1.639366
H	-2.424235	3.027207	-1.050595
H	2.797797	2.402919	1.911821
H	4.446828	2.696940	1.382302
H	-4.757787	-1.857632	0.175157
H	3.561311	2.359922	-3.243436
H	2.674782	3.715861	-2.539830
H	1.133853	2.184637	-3.765830
H	1.641408	0.829805	-2.758851
H	0.733613	2.163203	-2.048851

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	C14	1.702097
Cl2	C20	1.717870
F3	C17	1.336061
F4	C23	1.346917
F5	C23	1.329408
O6	C18	1.345178
O6	C22	1.398516
O7	C15	1.345361
O7	C23	1.376051
O8	C24	1.319853
O8	C25	1.433302
O9	C24	1.199696
N10	N11	1.325724
N10	C15	1.343280
N10	C21	1.442402
N11	C12	1.321711
C12	C14	1.406662
C12	C13	1.462708
C13	C17	1.382410
C13	C16	1.394545
C14	C15	1.372700
C16	C18	1.385838
C16	H27	1.081740
C17	C19	1.381422
C18	C20	1.397445
C19	H28	1.081084
C19	C20	1.381655
C21	H31	1.085139
C21	H30	1.088596
C21	H29	1.087586
C22	C24	1.523860
C22	H33	1.092157
C22	H32	1.095072
C23	H34	1.092894
C25	C26	1.513119
C25	H36	1.090462
C25	H35	1.089165
C26	H37	1.090625
C26	H38	1.089625
C26	H39	1.089336

Total SCF energy

	Value	Units
Total Energy	-2209.90522360	Eh
Nuclear Repulsion	2801.44987845	Eh
Electronic Energy	-5011.35510205	Eh
One Electron Energy	-8613.84782914	Eh
Two Electron Energy	3602.49272710	Eh
Potential Energy	-4413.70516689	Eh
Kinetic Energy	2203.79994330	Eh
Virial Ratio	2.00277034
Dispersion correction	-0.021816900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.81516	-13.14524	-0.33009
y	28.32127	-27.86094	0.46033
z	-14.07351	13.55642	-0.51709
μ [Debye]			1.94947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.9052236	Eh
Final Single Point Energy	-2209.9270405
Nuclear Repulsion	2801.44987845	Eh
Dispersion correction	-0.021816900	Eh

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