pyraflufen-ethyl_CONF311_gas

Title:	pyraflufen-ethyl_CONF311_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362804
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_CONF311_gas
Cl	-2.151191	-0.774052	2.367646
Cl	4.800725	-1.680507	1.230186
F	-0.033240	-2.908097	1.786873
F	-6.133632	0.566728	0.757777
F	-4.669016	1.563284	-0.492796
O	3.753100	0.041218	-0.788782
O	-4.457742	-0.590926	0.036691
O	2.418463	3.014298	-2.210330
O	2.773097	2.505351	-0.049930
N	-2.652026	-0.867789	-1.437779
N	-1.341983	-1.077312	-1.432612
C	-0.968834	-1.097757	-0.164964
C	0.441877	-1.250433	0.192489
C	-2.083888	-0.902824	0.671303
C	-3.141606	-0.761311	-0.190665
C	1.411318	-0.506732	-0.478948
C	0.862899	-2.137686	1.165677
C	2.757817	-0.625788	-0.174930
C	2.195966	-2.276701	1.496884
C	3.138426	-1.520116	0.828778
C	-3.395470	-0.857928	-2.674356
C	3.438064	0.964364	-1.781440
C	-4.834802	0.652127	0.487500
C	2.838836	2.241433	-1.213309
C	1.877172	4.300024	-1.883725
C	2.959780	5.332702	-1.657352
H	1.065708	0.174178	-1.244423
H	2.496551	-2.979210	2.261557
H	-4.010237	0.036068	-2.748689
H	-4.032383	-1.737497	-2.756523
H	-2.672704	-0.865169	-3.483548
H	4.381378	1.217129	-2.271550
H	2.784718	0.548393	-2.557624
H	-4.280403	0.980480	1.370183
H	1.223949	4.221323	-1.013316
H	1.264733	4.565372	-2.744576
H	2.501035	6.310584	-1.508278
H	3.553460	5.107405	-0.772903
H	3.624670	5.405856	-2.517664

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	1.702554
Cl2	C20	1.717583
F3	C17	1.335097
F4	C23	1.329399
F5	C23	1.348582
O6	C18	1.346217
O6	C22	1.391695
O7	C23	1.374985
O7	C15	1.346453
O8	C25	1.432745
O8	C24	1.329693
O9	C24	1.194749
N10	C21	1.442889
N10	N11	1.326702
N10	C15	1.343994
N11	C12	1.321586
C12	C13	1.463280
C12	C14	1.407369
C13	C17	1.382596
C13	C16	1.394179
C14	C15	1.371781
C16	C18	1.385518
C16	H27	1.081220
C17	C19	1.380612
C18	C20	1.397181
C19	C20	1.380948
C19	H28	1.081016
C21	H29	1.087517
C21	H31	1.085005
C21	H30	1.089060
C22	H32	1.092675
C22	H33	1.096519
C22	C24	1.520774
C23	H34	1.092842
C25	H35	1.091103
C25	C26	1.513178
C25	H36	1.089291
C26	H38	1.088790
C26	H37	1.090378
C26	H39	1.089755

Total SCF energy

	Value	Units
Total Energy	-2209.90518019	Eh
Nuclear Repulsion	2735.84915654	Eh
Electronic Energy	-4945.75433673	Eh
One Electron Energy	-8482.94784179	Eh
Two Electron Energy	3537.19350506	Eh
Potential Energy	-4413.70252787	Eh
Kinetic Energy	2203.79734768	Eh
Virial Ratio	2.00277150
Dispersion correction	-0.018961085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.90818	-14.39466	-0.48649
y	25.76905	-24.68051	1.08854
z	-25.43357	23.85854	-1.57503
μ [Debye]			5.02114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90518019	Eh
Final Single Point Energy	-2209.92414128
Nuclear Repulsion	2735.84915654	Eh
Dispersion correction	-0.018961085	Eh

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