pyraflufen-ethyl_CONF352_gas

Title:	pyraflufen-ethyl_CONF352_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362796
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_CONF352_gas
Cl	-2.231065	-0.213395	2.412134
Cl	4.628306	-1.683413	1.428273
F	-0.287008	-2.528379	1.964060
F	-5.556509	-1.904937	-0.143240
F	-6.422877	-0.279197	0.997804
O	3.742956	0.004403	-0.684789
O	-4.500054	0.045173	0.060108
O	3.066286	3.060961	-2.372371
O	2.923051	2.578002	-0.185006
N	-2.730735	-0.509395	-1.382049
N	-1.430626	-0.777244	-1.359096
C	-1.065741	-0.761545	-0.089194
C	0.327914	-0.991657	0.293870
C	-2.168274	-0.450197	0.727548
C	-3.215181	-0.300843	-0.146287
C	1.357973	-0.350425	-0.394303
C	0.670030	-1.855788	1.318136
C	2.687907	-0.551648	-0.061603
C	1.984170	-2.071897	1.680248
C	2.987826	-1.420129	0.991749
C	-3.452504	-0.448292	-2.629590
C	3.549972	0.864478	-1.761616
C	-5.279747	-0.890503	0.699715
C	3.136242	2.257127	-1.315711
C	2.729761	4.433929	-2.136748
C	2.767224	5.152660	-3.464097
H	1.074770	0.323351	-1.190775
H	2.222733	-2.754138	2.484105
H	-2.783987	-0.807043	-3.405339
H	-3.755691	0.572132	-2.859917
H	-4.335363	-1.082360	-2.596111
H	4.512169	0.931909	-2.274098
H	2.833794	0.476572	-2.496986
H	-4.816429	-1.297829	1.601692
H	3.440572	4.871116	-1.432231
H	1.738947	4.495865	-1.681221
H	2.519110	6.203215	-3.315139
H	3.756826	5.105322	-3.917614
H	2.046680	4.736470	-4.167525

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	1.702307
Cl2	C20	1.717861
F3	C17	1.336233
F4	C23	1.347682
F5	C23	1.330150
O6	C18	1.345616
O6	C22	1.391592
O7	C15	1.346560
O7	C23	1.375685
O8	C24	1.329501
O8	C25	1.433111
O9	C24	1.194531
N10	C15	1.343611
N10	C21	1.442582
N10	N11	1.327612
N11	C12	1.321378
C12	C14	1.406977
C12	C13	1.463545
C13	C16	1.394913
C13	C17	1.383071
C14	C15	1.371827
C16	C18	1.385606
C16	H27	1.080993
C17	C19	1.380142
C18	C20	1.397770
C19	C20	1.380637
C19	H28	1.080995
C21	H30	1.089146
C21	H29	1.085082
C21	H31	1.087476
C22	C24	1.519696
C22	H33	1.097338
C22	H32	1.092249
C23	H34	1.092767
C25	H36	1.092270
C25	H35	1.092121
C25	C26	1.509912
C26	H38	1.089601
C26	H37	1.089686
C26	H39	1.089591

Total SCF energy

	Value	Units
Total Energy	-2209.90578967	Eh
Nuclear Repulsion	2708.35740679	Eh
Electronic Energy	-4918.26319646	Eh
One Electron Energy	-8428.03103978	Eh
Two Electron Energy	3509.76784333	Eh
Potential Energy	-4413.68860441	Eh
Kinetic Energy	2203.78281474	Eh
Virial Ratio	2.00277839
Dispersion correction	-0.018451330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.62444	-16.91111	-0.28667
y	27.91858	-27.04249	0.87609
z	-31.50883	29.75329	-1.75554
μ [Debye]			5.03996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90578967	Eh
Final Single Point Energy	-2209.924241
Nuclear Repulsion	2708.35740679	Eh
Dispersion correction	-0.018451330	Eh

Report data

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