pyraflufen-ethyl_CONF94_gas

Title:	pyraflufen-ethyl_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362774
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_CONF94_gas
Cl	-1.796850	-0.202769	-1.972453
Cl	4.832814	-1.646004	-0.396288
F	-0.051933	-2.609497	-1.049756
F	-5.015298	0.399274	-1.929575
F	-6.230576	-0.513103	-0.400239
O	3.818093	0.384964	1.345302
O	-4.309132	0.344047	0.167875
O	3.048365	2.351689	-0.253187
O	2.201334	3.546219	1.449985
N	-2.694239	-0.133780	1.766298
N	-1.409048	-0.451306	1.892805
C	-0.934482	-0.565885	0.668166
C	0.477552	-0.858743	0.421128
C	-1.939754	-0.289243	-0.277660
C	-3.055229	-0.019835	0.476905
C	1.467159	-0.115145	1.060169
C	0.873871	-1.859254	-0.446695
C	2.813098	-0.332143	0.808327
C	2.206115	-2.123104	-0.695154
C	3.171483	-1.355197	-0.072396
C	-3.525871	0.066811	2.927668
C	3.509775	1.612236	1.942005
C	-4.971851	-0.345600	-0.820682
C	2.830646	2.619286	1.021177
C	2.327382	3.102968	-1.238585
C	0.929962	2.554515	-1.435843
H	1.140676	0.656708	1.744644
H	2.487890	-2.917629	-1.371964
H	-3.886133	1.092728	2.981270
H	-2.914253	-0.143840	3.798746
H	-4.380030	-0.607955	2.918282
H	2.888937	1.503142	2.837392
H	4.462405	2.034447	2.269184
H	-4.516532	-1.315136	-1.042638
H	2.916015	2.995656	-2.148338
H	2.305487	4.159567	-0.968365
H	0.950055	1.493900	-1.683878
H	0.310725	2.690310	-0.549984
H	0.445802	3.080729	-2.259007

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	1.703004
Cl2	C20	1.717410
F3	C17	1.335537
F4	C23	1.336551
F5	C23	1.337617
O6	C18	1.346328
O6	C22	1.399039
O7	C15	1.341709
O7	C23	1.375520
O8	C24	1.320232
O8	C25	1.433613
O9	C24	1.199631
N10	C15	1.343812
N10	C21	1.442438
N10	N11	1.329866
N11	C12	1.318363
C12	C14	1.407725
C12	C13	1.463090
C13	C17	1.382464
C13	C16	1.393066
C14	C15	1.373402
C16	C18	1.386385
C16	H27	1.082060
C17	C19	1.380660
C18	C20	1.396693
C19	C20	1.381826
C19	H28	1.081082
C21	H30	1.085001
C21	H29	1.088654
C21	H31	1.088570
C22	H32	1.095016
C22	H33	1.092159
C22	C24	1.524234
C23	H34	1.093883
C25	H35	1.088878
C25	H36	1.090825
C25	C26	1.514098
C26	H37	1.089417
C26	H38	1.089330
C26	H39	1.090372

Total SCF energy

	Value	Units
Total Energy	-2209.90200432	Eh
Nuclear Repulsion	2829.55031084	Eh
Electronic Energy	-5039.45231516	Eh
One Electron Energy	-8670.01825464	Eh
Two Electron Energy	3630.56593948	Eh
Potential Energy	-4413.70097300	Eh
Kinetic Energy	2203.79896868	Eh
Virial Ratio	2.00276933
Dispersion correction	-0.022390906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.71075	-9.17162	-0.46087
y	18.57423	-18.56500	0.00923
z	12.40859	-12.04586	0.36274
μ [Debye]			1.49094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90200432	Eh
Final Single Point Energy	-2209.92439522
Nuclear Repulsion	2829.55031084	Eh
Dispersion correction	-0.022390906	Eh

Report data

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