pyraflufen-ethyl_CONF274_gas

Title:	pyraflufen-ethyl_CONF274_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362812
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_CONF274_gas
Cl	-2.265311	-2.974886	-0.377760
Cl	4.664930	-1.769266	0.997652
F	-0.260463	-2.316672	1.747000
F	-5.429203	0.405338	0.736587
F	-4.903663	-1.669985	0.973067
O	3.714513	0.192738	-1.017576
O	-4.474599	-0.660247	-0.975549
O	2.691547	2.641741	-1.334911
O	3.924206	3.488862	0.335695
N	-2.654056	0.827323	-0.716222
N	-1.357859	0.809485	-0.444619
C	-1.028384	-0.455725	-0.242406
C	0.359607	-0.806868	0.055898
C	-2.157024	-1.280171	-0.400687
C	-3.179075	-0.411960	-0.686417
C	1.398115	-0.163498	-0.611010
C	0.700917	-1.720826	1.042010
C	2.726809	-0.425051	-0.321126
C	2.012960	-2.022489	1.343511
C	3.024460	-1.374183	0.656423
C	-3.328999	2.082083	-0.936697
C	4.356686	1.257538	-0.360980
C	-5.335949	-0.770299	0.083661
C	3.623315	2.587890	-0.397109
C	1.919976	3.843984	-1.447183
C	0.813739	3.910479	-0.415729
H	1.164436	0.550660	-1.386853
H	2.240461	-2.747070	2.112868
H	-3.643073	2.531562	0.003929
H	-4.199652	1.930532	-1.568527
H	-2.638711	2.752705	-1.439938
H	4.576162	1.036228	0.687343
H	5.318892	1.399911	-0.859637
H	-6.310601	-1.056289	-0.308575
H	1.507160	3.806454	-2.454666
H	2.573163	4.715727	-1.380382
H	0.174175	3.027977	-0.452512
H	1.211291	4.009892	0.592917
H	0.194231	4.786858	-0.612838

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	1.698326
Cl2	C20	1.721531
F3	C17	1.332777
F4	C23	1.348010
F5	C23	1.336918
O6	C22	1.406166
O6	C18	1.357301
O7	C15	1.350417
O7	C23	1.369657
O8	C25	1.432939
O8	C24	1.323089
O9	C24	1.199703
N10	C15	1.346238
N10	C21	1.441728
N10	N11	1.324467
N11	C12	1.322951
C12	C13	1.462466
C12	C14	1.406624
C13	C17	1.387166
C13	C16	1.391830
C14	C15	1.371138
C16	C18	1.384872
C16	H27	1.080074
C17	C19	1.379623
C18	C20	1.394650
C19	C20	1.384024
C19	H28	1.081057
C21	H30	1.086376
C21	H31	1.086040
C21	H29	1.088784
C22	H33	1.093055
C22	C24	1.519531
C22	H32	1.093677
C23	H34	1.088846
C25	H36	1.091353
C25	H35	1.089425
C25	C26	1.513961
C26	H38	1.088714
C26	H39	1.091184
C26	H37	1.090507

Total SCF energy

	Value	Units
Total Energy	-2209.90177944	Eh
Nuclear Repulsion	2794.41755941	Eh
Electronic Energy	-5004.31933885	Eh
One Electron Energy	-8600.26326233	Eh
Two Electron Energy	3595.94392348	Eh
Potential Energy	-4413.70869546	Eh
Kinetic Energy	2203.80691603	Eh
Virial Ratio	2.00276561
Dispersion correction	-0.021340036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.78411	-10.50915	-1.72503
y	35.60596	-34.87424	0.73172
z	-10.46355	9.59648	-0.86707
μ [Debye]			5.24804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90177944	Eh
Final Single Point Energy	-2209.92311947
Nuclear Repulsion	2794.41755941	Eh
Dispersion correction	-0.021340036	Eh

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