pyraflufen-ethyl_CONF317_gas

Title:	pyraflufen-ethyl_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362803
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_CONF317_gas
Cl	-2.366739	-2.411569	1.626026
Cl	4.707875	-1.637444	1.093054
F	0.077190	-3.273982	0.082940
F	-6.419331	-0.566141	1.056888
F	-5.093788	1.147606	1.099773
O	3.487699	0.923857	0.753079
O	-4.576782	-0.684513	-0.061935
O	2.586962	3.669741	-1.321173
O	3.306227	1.617716	-1.888935
N	-2.697221	0.347113	-1.020341
N	-1.372952	0.279841	-1.012688
C	-1.046353	-0.665723	-0.147852
C	0.360405	-0.937090	0.149235
C	-2.208633	-1.226530	0.414023
C	-3.242613	-0.545444	-0.177500
C	1.244584	0.133178	0.287185
C	0.870348	-2.217070	0.276974
C	2.586258	-0.060170	0.569352
C	2.200375	-2.443604	0.570974
C	3.052851	-1.368027	0.722249
C	-3.388045	1.269110	-1.888301
C	3.139277	2.232904	0.433020
C	-5.142101	-0.200731	1.093114
C	3.025025	2.439880	-1.069293
C	2.463525	4.064095	-2.693939
C	3.790844	4.476191	-3.293086
H	0.834827	1.126503	0.166229
H	2.570141	-3.455059	0.664911
H	-3.996095	1.964343	-1.313303
H	-4.024784	0.738356	-2.593813
H	-2.631537	1.821184	-2.435824
H	2.225873	2.570952	0.936794
H	3.948984	2.862892	0.808450
H	-4.661147	-0.573138	2.001371
H	1.770624	4.904409	-2.675060
H	2.006664	3.259511	-3.272510
H	4.480216	3.636523	-3.360807
H	3.629571	4.854144	-4.303076
H	4.259311	5.270558	-2.712400

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	1.702430
Cl2	C20	1.717320
F3	C17	1.335594
F4	C23	1.328967
F5	C23	1.349219
O6	C22	1.391919
O6	C18	1.347093
O7	C15	1.346366
O7	C23	1.373961
O8	C25	1.433610
O8	C24	1.329624
O9	C24	1.194505
N10	C15	1.343314
N10	N11	1.325999
N10	C21	1.442453
N11	C12	1.322384
C12	C13	1.463171
C12	C14	1.407517
C13	C16	1.395090
C13	C17	1.383730
C14	C15	1.372185
C16	C18	1.384590
C16	H27	1.081307
C17	C19	1.380842
C18	C20	1.396988
C19	C20	1.380748
C19	H28	1.081014
C21	H31	1.084837
C21	H29	1.087978
C21	H30	1.088524
C22	H32	1.096527
C22	C24	1.520801
C22	H33	1.092455
C23	H34	1.093131
C25	H35	1.089310
C25	C26	1.513465
C25	H36	1.091248
C26	H39	1.089806
C26	H37	1.088514
C26	H38	1.090384

Total SCF energy

	Value	Units
Total Energy	-2209.90455664	Eh
Nuclear Repulsion	2725.66525604	Eh
Electronic Energy	-4935.56981268	Eh
One Electron Energy	-8462.64629258	Eh
Two Electron Energy	3527.07647990	Eh
Potential Energy	-4413.69910549	Eh
Kinetic Energy	2203.79454885	Eh
Virial Ratio	2.00277249
Dispersion correction	-0.019028476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.45805	-18.04535	-0.58731
y	35.34915	-33.46566	1.88349
z	-22.65880	22.35606	-0.30274
μ [Debye]			5.07349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90455664	Eh
Final Single Point Energy	-2209.92358511
Nuclear Repulsion	2725.66525604	Eh
Dispersion correction	-0.019028476	Eh

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