pyraflufen-ethyl_CONF21_gas

Title:	pyraflufen-ethyl_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362823
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_CONF21_gas
Cl	-1.287461	1.659594	-0.369952
Cl	4.825411	-1.683725	0.449175
F	0.120624	-3.244246	1.171057
F	-4.106678	1.561830	1.134993
F	-5.330594	-0.211236	1.115647
O	3.529365	0.349865	-1.095274
O	-4.241713	0.359853	-0.747880
O	2.592096	2.324699	0.410519
O	1.655470	3.370931	-1.336231
N	-3.109957	-1.712118	-0.579995
N	-1.885255	-2.194774	-0.447299
C	-1.073173	-1.157149	-0.346796
C	0.370638	-1.323043	-0.177600
C	-1.816412	0.040910	-0.418810
C	-3.117894	-0.366124	-0.558435
C	1.258436	-0.419284	-0.764014
C	0.913296	-2.350486	0.580719
C	2.628454	-0.503072	-0.573170
C	2.275810	-2.471901	0.771483
C	3.130883	-1.548919	0.201803
C	-4.229290	-2.616133	-0.679317
C	3.070602	1.495159	-1.750389
C	-4.903371	0.817779	0.358164
C	2.342274	2.503923	-0.871635
C	1.941464	3.196040	1.343648
C	2.412188	2.816832	2.726215
H	0.844639	0.357087	-1.390908
H	2.664853	-3.279539	1.375992
H	-3.883351	-3.521493	-1.168607
H	-5.021485	-2.169142	-1.273938
H	-4.618580	-2.868666	0.305724
H	3.961226	1.986395	-2.148284
H	2.429922	1.265454	-2.608528
H	-5.753716	1.404411	0.014843
H	0.859240	3.082078	1.251666
H	2.185393	4.234918	1.111486
H	1.930988	3.460141	3.462544
H	2.157467	1.784959	2.964618
H	3.489805	2.937592	2.829459

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	1.703618
Cl2	C20	1.717787
F3	C17	1.332529
F4	C23	1.338579
F5	C23	1.347283
O6	C18	1.346007
O6	C22	1.396903
O7	C15	1.351259
O7	C23	1.367780
O8	C24	1.318503
O8	C25	1.432929
O9	C24	1.199688
N10	C15	1.346190
N10	N11	1.323050
N10	C21	1.442225
N11	C12	1.321455
C12	C13	1.463126
C12	C14	1.411714
C13	C17	1.387503
C13	C16	1.396011
C14	C15	1.370776
C16	C18	1.385782
C16	H27	1.080267
C17	C19	1.381151
C18	C20	1.395283
C19	C20	1.381152
C19	H28	1.081233
C21	H29	1.085705
C21	H30	1.086714
C21	H31	1.088864
C22	H33	1.095280
C22	H32	1.092174
C22	C24	1.523245
C23	H34	1.088620
C25	H36	1.092093
C25	C26	1.508931
C25	H35	1.092088
C26	H38	1.089257
C26	H39	1.089266
C26	H37	1.089762

Total SCF energy

	Value	Units
Total Energy	-2209.90289964	Eh
Nuclear Repulsion	2838.54136355	Eh
Electronic Energy	-5048.44426319	Eh
One Electron Energy	-8688.70983501	Eh
Two Electron Energy	3640.26557181	Eh
Potential Energy	-4413.69816582	Eh
Kinetic Energy	2203.79526617	Eh
Virial Ratio	2.00277142
Dispersion correction	-0.021230189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.09764	-6.46187	-1.36423
y	10.04710	-9.81403	0.23307
z	0.91322	-0.93746	-0.02424
μ [Debye]			3.51837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90289964	Eh
Final Single Point Energy	-2209.92412983
Nuclear Repulsion	2838.54136355	Eh
Dispersion correction	-0.021230189	Eh

Report data

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