pyraflufen-ethyl_CONF126_gas

Title:	pyraflufen-ethyl_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362851
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_CONF126_gas
Cl	-2.320396	-1.882782	2.209583
Cl	4.623368	-1.934878	0.708277
F	-0.264645	-2.983731	0.277838
F	-5.046904	-1.997004	0.443457
F	-5.464028	-0.486576	-1.036710
O	3.680310	0.762370	0.593667
O	-4.539293	0.133384	0.897568
O	2.636509	3.650010	-1.197646
O	3.162664	1.605677	-1.968807
N	-2.713838	0.930366	-0.371930
N	-1.414213	0.727538	-0.529507
C	-1.088538	-0.272383	0.271525
C	0.304009	-0.704821	0.383353
C	-2.221775	-0.721618	0.974414
C	-3.243915	0.070438	0.518625
C	1.317474	0.251140	0.435845
C	0.670021	-2.038515	0.403435
C	2.652638	-0.106117	0.522884
C	1.990288	-2.428064	0.512911
C	2.976736	-1.463540	0.576672
C	-3.387840	1.931358	-1.159389
C	3.432210	2.114005	0.370397
C	-5.418030	-0.721419	0.290041
C	3.063126	2.395951	-1.078794
C	2.275807	4.112356	-2.505095
C	3.482175	4.514209	-3.326427
H	1.014470	1.288774	0.404131
H	2.247497	-3.477866	0.528705
H	-3.699668	1.531695	-2.123291
H	-2.697368	2.753961	-1.320987
H	-4.260557	2.299862	-0.626816
H	2.674471	2.527209	1.046319
H	4.365695	2.634829	0.596028
H	-6.399647	-0.555289	0.731055
H	1.630484	4.971025	-2.322377
H	1.688575	3.349739	-3.019620
H	4.116540	3.659860	-3.555884
H	3.148639	4.942648	-4.272115
H	4.079008	5.268104	-2.813222

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	1.698137
Cl2	C20	1.717811
F3	C17	1.335218
F4	C23	1.337306
F5	C23	1.348160
O6	C18	1.347364
O6	C22	1.392236
O7	C15	1.351134
O7	C23	1.368194
O8	C25	1.432931
O8	C24	1.329959
O9	C24	1.194389
N10	N11	1.324762
N10	C15	1.346680
N10	C21	1.440956
N11	C12	1.321953
C12	C13	1.462428
C12	C14	1.407157
C13	C16	1.394177
C13	C17	1.383151
C14	C15	1.371082
C16	C18	1.384872
C16	H27	1.081435
C17	C19	1.380883
C18	C20	1.396614
C19	C20	1.381105
C19	H28	1.080967
C21	H30	1.086067
C21	H31	1.086768
C21	H29	1.089070
C22	H32	1.096256
C22	C24	1.521799
C22	H33	1.092502
C23	H34	1.088882
C25	H35	1.089560
C25	C26	1.513736
C25	H36	1.091404
C26	H39	1.089930
C26	H37	1.088569
C26	H38	1.090473

Total SCF energy

	Value	Units
Total Energy	-2209.90361026	Eh
Nuclear Repulsion	2753.52018887	Eh
Electronic Energy	-4963.42379913	Eh
One Electron Energy	-8519.02292567	Eh
Two Electron Energy	3555.59912655	Eh
Potential Energy	-4413.70687105	Eh
Kinetic Energy	2203.80326079	Eh
Virial Ratio	2.00276810
Dispersion correction	-0.019306849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.56249	-15.92838	-1.36588
y	39.60293	-37.30558	2.29735
z	-19.48832	19.30731	-0.18101
μ [Debye]			6.80909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90361026	Eh
Final Single Point Energy	-2209.92291711
Nuclear Repulsion	2753.52018887	Eh
Dispersion correction	-0.019306849	Eh

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