pyraflufen-ethyl_CONF202_water

Title:	pyraflufen-ethyl_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362618
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_CONF202_water
Cl	-1.877466	0.264580	2.230250
Cl	4.723007	-1.652039	1.128980
F	-0.201985	-2.322519	1.863700
F	-5.594734	-1.364035	0.006452
F	-6.214347	0.405705	1.089457
O	3.807760	-0.127913	-1.108968
O	-4.317626	0.463168	0.050047
O	3.107980	2.372925	-0.675086
O	2.573160	2.753989	-2.819067
N	-2.736197	-0.429182	-1.449321
N	-1.465073	-0.811016	-1.488621
C	-0.992498	-0.675534	-0.260393
C	0.407943	-0.953578	0.057385
C	-1.990784	-0.175493	0.589164
C	-3.093436	-0.034681	-0.216689
C	1.428042	-0.414193	-0.724589
C	0.761050	-1.740323	1.138831
C	2.763526	-0.624436	-0.413097
C	2.077760	-1.966053	1.482895
C	3.071807	-1.399866	0.707787
C	-3.554153	-0.417811	-2.643355
C	3.555140	0.663993	-2.244094
C	-5.161687	-0.353395	0.783875
C	3.016342	2.048294	-1.944732
C	2.579526	3.644264	-0.241779
C	3.533516	4.784545	-0.501501
H	1.138433	0.186831	-1.575724
H	2.322447	-2.581561	2.338245
H	-3.822818	0.599941	-2.917511
H	-4.457150	-1.004499	-2.498214
H	-2.972794	-0.859993	-3.445377
H	4.517950	0.787827	-2.745082
H	2.887236	0.171384	-2.956974
H	-4.708143	-0.765209	1.686140
H	2.417948	3.513959	0.826137
H	1.609408	3.816795	-0.709272
H	3.685840	4.968536	-1.563843
H	3.115007	5.691751	-0.064690
H	4.501993	4.607957	-0.033869

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	1.702841
Cl2	C20	1.722631
F3	C17	1.338590
F4	C23	1.346592
F5	C23	1.333307
O6	C18	1.349517
O6	C22	1.406927
O7	C23	1.384817
O7	C15	1.348200
O8	C24	1.313691
O8	C25	1.443372
O9	C24	1.207840
N10	C15	1.342621
N10	C21	1.447376
N10	N11	1.327817
N11	C12	1.322961
C12	C13	1.462712
C12	C14	1.402984
C13	C16	1.393923
C13	C17	1.383177
C14	C15	1.372978
C16	C18	1.387352
C16	H27	1.081450
C17	C19	1.379514
C18	C20	1.397394
C19	C20	1.381843
C19	H28	1.081825
C21	H29	1.087732
C21	H31	1.084778
C21	H30	1.086587
C22	C24	1.515325
C22	H33	1.094055
C22	H32	1.092395
C23	H34	1.090585
C25	C26	1.509236
C25	H35	1.087902
C25	H36	1.090617
C26	H38	1.090402
C26	H39	1.089867
C26	H37	1.088864

Solvation input


CPCM Dielectric	-0.03490559Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2209.91932169	Eh
Nuclear Repulsion	2752.96953570	Eh
Electronic Energy	-4962.88885739	Eh
One Electron Energy	-8517.28931848	Eh
Two Electron Energy	3554.40046109	Eh
Potential Energy	-4413.62273732	Eh
Kinetic Energy	2203.70341563	Eh
Virial Ratio	2.00282066
Dispersion correction	-0.019572271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.83653	-17.40419	-0.56766
y	22.82080	-22.36792	0.45288
z	-20.05687	19.89213	-0.16474
μ [Debye]			1.89271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.91932169	Eh
Final Single Point Energy	-2209.93889396
CPCM Dielectric	-0.03490559	Eh
Nuclear Repulsion	2752.9695357	Eh
Dispersion correction	-0.019572271	Eh

Report data

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