pyraflufen-ethyl_CONF11_gas

Title:	pyraflufen-ethyl_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362857
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_CONF11_gas
Cl	-1.640516	1.186949	1.836090
Cl	4.726699	-1.685827	1.051097
F	0.126040	-3.341594	-0.051810
F	-4.674516	0.017483	2.096417
F	-5.653973	-1.018000	0.478705
O	3.439426	0.864117	0.967412
O	-4.282263	0.676351	-0.003612
O	3.124219	1.834556	-1.466426
O	2.007788	3.640417	-0.736851
N	-2.923461	-0.919376	-1.107405
N	-1.684168	-1.384154	-1.091756
C	-1.056264	-0.759343	-0.111521
C	0.357022	-1.005953	0.178772
C	-1.933479	0.140578	0.525641
C	-3.121554	-0.000845	-0.143031
C	1.211069	0.064415	0.448762
C	0.898285	-2.281870	0.189094
C	2.559102	-0.121827	0.713307
C	2.234792	-2.500038	0.461651
C	3.061015	-1.424320	0.722227
C	-3.874811	-1.442988	-2.056339
C	3.012688	2.190015	0.865763
C	-5.205433	0.188400	0.880599
C	2.643581	2.642232	-0.539838
C	2.741404	2.067265	-2.827121
C	1.359004	1.521664	-3.115581
H	0.786487	1.058386	0.429173
H	2.626942	-3.507383	0.471803
H	-4.355162	-2.341273	-1.673219
H	-3.340295	-1.685977	-2.968890
H	-4.633746	-0.697439	-2.274606
H	2.167404	2.414145	1.525861
H	3.849788	2.802546	1.207677
H	-6.032409	0.895557	0.921719
H	3.494222	1.544863	-3.414909
H	2.803075	3.131161	-3.061000
H	0.587922	2.067653	-2.574140
H	1.146231	1.618817	-4.180492
H	1.286152	0.466592	-2.853087

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	1.702350
Cl2	C20	1.717860
F3	C17	1.333196
F4	C23	1.337647
F5	C23	1.348372
O6	C18	1.345966
O6	C22	1.396583
O7	C15	1.351028
O7	C23	1.368272
O8	C25	1.432547
O8	C24	1.319818
O9	C24	1.199758
N10	N11	1.323673
N10	C21	1.442121
N10	C15	1.346461
N11	C12	1.321179
C12	C13	1.463716
C12	C14	1.409021
C13	C17	1.386015
C13	C16	1.395700
C14	C15	1.370637
C16	C18	1.386313
C16	H27	1.081033
C17	C19	1.381353
C18	C20	1.395881
C19	H28	1.081031
C19	C20	1.381200
C21	H31	1.086032
C21	H30	1.085127
C21	H29	1.088317
C22	H33	1.092170
C22	C24	1.521990
C22	H32	1.095659
C23	H34	1.088876
C25	H35	1.088638
C25	H36	1.091044
C25	C26	1.513909
C26	H39	1.089673
C26	H38	1.090297
C26	H37	1.088958

Total SCF energy

	Value	Units
Total Energy	-2209.90274687	Eh
Nuclear Repulsion	2822.41571326	Eh
Electronic Energy	-5032.31846013	Eh
One Electron Energy	-8656.28847292	Eh
Two Electron Energy	3623.97001279	Eh
Potential Energy	-4413.70175903	Eh
Kinetic Energy	2203.79901216	Eh
Virial Ratio	2.00276964
Dispersion correction	-0.021581338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.06120	-7.31552	-1.25432
y	12.41782	-12.06834	0.34948
z	-24.12921	23.14958	-0.97963
μ [Debye]			4.14175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90274687	Eh
Final Single Point Energy	-2209.92432821
Nuclear Repulsion	2822.41571326	Eh
Dispersion correction	-0.021581338	Eh

Report data

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