pyraflufen-ethyl_CONF32_gas

Title:	pyraflufen-ethyl_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362801
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_CONF32_gas
Cl	-1.050754	1.206231	-1.292540
Cl	4.870793	-2.033477	0.729136
F	0.284143	-3.755839	-0.324823
F	-3.863190	1.928097	0.315385
F	-5.335183	0.442799	0.847352
O	3.472917	0.436235	1.069454
O	-4.093164	0.121028	-0.980121
O	1.787781	3.331625	-0.071092
O	3.028869	1.882234	-1.252598
N	-3.089822	-1.716788	0.130803
N	-1.890757	-2.172954	0.456881
C	-1.014079	-1.269787	0.055300
C	0.425470	-1.468047	0.226951
C	-1.686825	-0.185664	-0.544138
C	-3.015424	-0.514178	-0.468706
C	1.251521	-0.399568	0.578549
C	1.020896	-2.705513	0.037407
C	2.622027	-0.549073	0.724323
C	2.380968	-2.889076	0.191989
C	3.178636	-1.815254	0.534946
C	-4.264099	-2.490057	0.453645
C	2.982387	1.738235	1.152307
C	-4.728280	1.043045	-0.196808
C	2.611232	2.298744	-0.214126
C	1.362800	4.010195	-1.258958
C	0.217932	4.918673	-0.883250
H	0.784584	0.560688	0.745982
H	2.815379	-3.866376	0.034088
H	-5.027816	-2.348447	-0.306273
H	-4.668176	-2.211014	1.424782
H	-3.972322	-3.535068	0.475192
H	2.144187	1.832025	1.851424
H	3.798043	2.342179	1.557091
H	-5.470906	1.548000	-0.812271
H	1.058830	3.282629	-2.013515
H	2.201910	4.575262	-1.672364
H	-0.626898	4.349034	-0.496592
H	0.513664	5.650452	-0.132143
H	-0.119893	5.463308	-1.764542

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	1.703544
Cl2	C20	1.717186
F3	C17	1.333117
F4	C23	1.339418
F5	C23	1.348665
O6	C22	1.393804
O6	C18	1.346834
O7	C23	1.366407
O7	C15	1.351501
O8	C24	1.328674
O8	C25	1.432512
O9	C24	1.194289
N10	N11	1.323696
N10	C21	1.442601
N10	C15	1.345815
N11	C12	1.321190
C12	C13	1.463240
C12	C14	1.409694
C13	C16	1.395575
C13	C17	1.386283
C14	C15	1.370688
C16	H27	1.080812
C16	C18	1.386322
C17	C19	1.381082
C18	C20	1.396027
C19	H28	1.081092
C19	C20	1.380937
C21	H31	1.085194
C21	H30	1.088233
C21	H29	1.086643
C22	C24	1.522848
C22	H32	1.095509
C22	H33	1.092654
C23	H34	1.088700
C25	H36	1.092845
C25	H35	1.091378
C25	C26	1.509043
C26	H39	1.089692
C26	H37	1.089831
C26	H38	1.089550

Total SCF energy

	Value	Units
Total Energy	-2209.90281842	Eh
Nuclear Repulsion	2817.58548533	Eh
Electronic Energy	-5027.48830375	Eh
One Electron Energy	-8646.75769194	Eh
Two Electron Energy	3619.26938818	Eh
Potential Energy	-4413.69242222	Eh
Kinetic Energy	2203.78960379	Eh
Virial Ratio	2.00277396
Dispersion correction	-0.020908386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.94738	0.87139	-2.07599
y	19.06436	-17.84930	1.21505
z	-0.87796	1.03081	0.15286
μ [Debye]			6.12645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90281842	Eh
Final Single Point Energy	-2209.92372681
Nuclear Repulsion	2817.58548533	Eh
Dispersion correction	-0.020908386	Eh

Report data

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