pyraflufen-ethyl_CONF72_gas

Title:	pyraflufen-ethyl_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362784
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_CONF72_gas
Cl	-2.255863	-2.280803	-1.177290
Cl	4.736749	-1.970317	-0.177366
F	-0.094750	-2.675123	0.997536
F	-5.344427	-1.519405	-1.458000
F	-6.359189	-0.669438	0.243547
O	3.766572	0.559752	-1.081234
O	-4.435336	0.156667	-0.326858
O	3.467423	2.448119	0.750574
O	2.460739	3.839449	-0.696701
N	-2.524963	1.199525	0.445190
N	-1.208562	1.044454	0.552900
C	-0.937099	-0.150766	0.067710
C	0.444609	-0.625356	-0.011958
C	-2.113856	-0.780605	-0.382651
C	-3.110658	0.127723	-0.114256
C	1.432086	0.208172	-0.535097
C	0.822531	-1.870507	0.453895
C	2.760606	-0.185498	-0.589358
C	2.134536	-2.298537	0.403696
C	3.098852	-1.456359	-0.115816
C	-3.167990	2.395151	0.930769
C	3.481529	1.851647	-1.531320
C	-5.159400	-1.008087	-0.235833
C	3.061398	2.831751	-0.444776
C	3.055533	3.223294	1.884026
C	1.685407	2.801027	2.368176
H	1.113500	1.175452	-0.899522
H	2.403977	-3.275679	0.779562
H	-2.382919	3.098286	1.189620
H	-3.769069	2.188634	1.815446
H	-3.803486	2.834662	0.164979
H	4.404152	2.222736	-1.983131
H	2.716285	1.864639	-2.314791
H	-4.690365	-1.754680	0.410867
H	3.081303	4.286757	1.642790
H	3.812915	3.027176	2.641625
H	1.663729	1.742514	2.624270
H	1.428350	3.369423	3.262825
H	0.912714	2.981750	1.622420

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	1.703588
Cl2	C20	1.717745
F3	C17	1.335798
F4	C23	1.337675
F5	C23	1.335658
O6	C22	1.397433
O6	C18	1.345105
O7	C15	1.341942
O7	C23	1.374484
O8	C24	1.319428
O8	C25	1.433619
O9	C24	1.199880
N10	N11	1.329872
N10	C15	1.343420
N10	C21	1.441802
N11	C12	1.318200
C12	C13	1.463113
C12	C14	1.408644
C13	C17	1.382116
C13	C16	1.394114
C14	C15	1.375031
C16	H27	1.081635
C16	C18	1.386682
C17	C19	1.380973
C18	C20	1.397763
C19	H28	1.081055
C19	C20	1.381688
C21	H29	1.085237
C21	H30	1.089311
C21	H31	1.087869
C22	H33	1.095260
C22	H32	1.092279
C22	C24	1.522397
C23	H34	1.093442
C25	H35	1.090785
C25	H36	1.089057
C25	C26	1.513260
C26	H38	1.090665
C26	H37	1.089268
C26	H39	1.088975

Total SCF energy

	Value	Units
Total Energy	-2209.90324813	Eh
Nuclear Repulsion	2787.85090158	Eh
Electronic Energy	-4997.75414971	Eh
One Electron Energy	-8586.73026828	Eh
Two Electron Energy	3588.97611857	Eh
Potential Energy	-4413.69991895	Eh
Kinetic Energy	2203.79667081	Eh
Virial Ratio	2.00277093
Dispersion correction	-0.020987905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.24674	-14.52715	-0.28041
y	32.86588	-32.14952	0.71636
z	12.66289	-11.77887	0.88402
μ [Debye]			2.97866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90324813	Eh
Final Single Point Energy	-2209.92423604
Nuclear Repulsion	2787.85090158	Eh
Dispersion correction	-0.020987905	Eh

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