pyraflufen-ethyl_CONF7_gas

Title:	pyraflufen-ethyl_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362786
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_CONF7_gas
Cl	-1.384009	0.571778	-2.430358
Cl	4.962278	-1.641784	-0.278382
F	0.377141	-3.661960	-0.109684
F	-3.889928	1.962450	-0.824146
F	-5.027235	0.888122	0.658412
O	3.488717	0.789317	-0.552970
O	-4.276079	-0.218366	-1.129970
O	2.442764	2.021700	1.531901
O	1.602329	3.698289	0.298006
N	-2.982575	-1.516024	0.369302
N	-1.721798	-1.844216	0.604893
C	-0.988550	-1.188315	-0.276550
C	0.468819	-1.316460	-0.308494
C	-1.814759	-0.403829	-1.103906
C	-3.086125	-0.639803	-0.648146
C	1.269793	-0.182124	-0.440483
C	1.099449	-2.544496	-0.192852
C	2.654268	-0.259577	-0.435910
C	2.475858	-2.654327	-0.181482
C	3.248999	-1.515590	-0.298726
C	-4.030707	-2.053953	1.201054
C	2.957667	2.061431	-0.774926
C	-4.770310	0.968167	-0.663095
C	2.246615	2.692682	0.412675
C	1.720703	2.434038	2.698940
C	0.295652	1.922063	2.682217
H	0.769986	0.772024	-0.532147
H	2.941136	-3.625804	-0.088786
H	-3.738349	-3.055472	1.501481
H	-4.961005	-2.106900	0.642464
H	-4.180837	-1.442538	2.089292
H	3.804329	2.700749	-1.033742
H	2.271527	2.085926	-1.629484
H	-5.689113	1.181646	-1.206828
H	1.748852	3.520387	2.796286
H	2.276921	2.002751	3.529604
H	-0.185729	2.161250	3.630985
H	-0.291490	2.385150	1.890416
H	0.263860	0.840132	2.553956

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	1.702007
Cl2	C20	1.718041
F3	C17	1.333181
F4	C23	1.337763
F5	C23	1.348628
O6	C22	1.396264
O6	C18	1.345432
O7	C23	1.367515
O7	C15	1.351205
O8	C24	1.319605
O8	C25	1.432960
O9	C24	1.199791
N10	N11	1.323923
N10	C15	1.346732
N10	C21	1.442137
N11	C12	1.320909
C12	C14	1.408033
C12	C13	1.463341
C13	C16	1.394883
C13	C17	1.385330
C14	C15	1.371048
C16	C18	1.386647
C16	H27	1.081022
C17	C19	1.380831
C18	C20	1.396457
C19	C20	1.381382
C19	H28	1.081131
C21	H29	1.085712
C21	H31	1.088730
C21	H30	1.086407
C22	C24	1.521338
C22	H32	1.092039
C22	H33	1.096201
C23	H34	1.088769
C25	H36	1.088756
C25	H35	1.091065
C25	C26	1.514321
C26	H39	1.089971
C26	H38	1.089098
C26	H37	1.090458

Total SCF energy

	Value	Units
Total Energy	-2209.90311792	Eh
Nuclear Repulsion	2835.11837320	Eh
Electronic Energy	-5045.02149112	Eh
One Electron Energy	-8681.68101270	Eh
Two Electron Energy	3636.65952158	Eh
Potential Energy	-4413.69961275	Eh
Kinetic Energy	2203.79649483	Eh
Virial Ratio	2.00277096
Dispersion correction	-0.021534507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37979	-0.18497	-1.56476
y	9.62612	-9.61589	0.01023
z	18.00633	-17.48788	0.51845
μ [Debye]			4.19001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90311792	Eh
Final Single Point Energy	-2209.92465243
Nuclear Repulsion	2835.1183732	Eh
Dispersion correction	-0.021534507	Eh

Report data

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