pyraflufen-ethyl_CONF13_gas

Title:	pyraflufen-ethyl_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362849
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_CONF13_gas
Cl	-2.320988	-2.631913	-0.963523
Cl	4.788415	-1.635722	-0.706809
F	0.176398	-3.021422	0.693305
F	-4.799486	-0.789096	-1.874412
F	-5.111112	1.135633	-0.960337
O	3.529186	0.901357	-1.050042
O	-4.516442	-0.583501	0.335425
O	3.078166	2.290903	1.149710
O	2.333763	4.090923	0.034594
N	-2.622199	0.702736	0.917388
N	-1.300259	0.655394	0.856935
C	-0.988032	-0.470169	0.236411
C	0.417775	-0.790939	-0.015912
C	-2.157930	-1.167195	-0.120131
C	-3.181763	-0.373091	0.331679
C	1.282586	0.216734	-0.445966
C	0.951430	-2.047142	0.211445
C	2.633022	-0.018476	-0.648876
C	2.287061	-2.320979	-0.007693
C	3.122979	-1.310237	-0.439050
C	-3.277201	1.828451	1.536235
C	3.126818	2.228121	-1.214650
C	-5.235361	-0.191578	-0.760081
C	2.790417	2.981542	0.064448
C	2.726527	2.849365	2.422329
C	1.250358	2.695766	2.722214
H	0.852574	1.195696	-0.609818
H	2.674755	-3.313159	0.176340
H	-4.221917	1.517271	1.974259
H	-3.462092	2.623223	0.814989
H	-2.627783	2.203174	2.321805
H	3.968000	2.740291	-1.686163
H	2.277568	2.330162	-1.900215
H	-6.278584	-0.444163	-0.577642
H	3.032229	3.896044	2.469455
H	3.326642	2.287567	3.136193
H	1.062463	3.001679	3.752194
H	0.638427	3.318507	2.072314
H	0.923193	1.662788	2.610178

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	1.698027
Cl2	C20	1.717938
F3	C17	1.334948
F4	C23	1.337441
F5	C23	1.347972
O6	C22	1.396173
O6	C18	1.345413
O7	C23	1.367692
O7	C15	1.351168
O8	C25	1.433558
O8	C24	1.318171
O9	C24	1.200063
N10	C21	1.441955
N10	N11	1.324168
N10	C15	1.346689
N11	C12	1.322659
C12	C13	1.463849
C12	C14	1.407703
C13	C16	1.395797
C13	C17	1.383664
C14	C15	1.372213
C16	C18	1.385703
C16	H27	1.081723
C17	C19	1.380912
C18	C20	1.397402
C19	H28	1.081016
C19	C20	1.380734
C21	H31	1.085947
C21	H29	1.086824
C21	H30	1.089056
C22	C24	1.522137
C22	H32	1.091893
C22	H33	1.096192
C23	H34	1.088760
C25	H36	1.088741
C25	H35	1.091426
C25	C26	1.514133
C26	H39	1.089327
C26	H37	1.090755
C26	H38	1.088410

Total SCF energy

	Value	Units
Total Energy	-2209.90394198	Eh
Nuclear Repulsion	2808.15985685	Eh
Electronic Energy	-5018.06379883	Eh
One Electron Energy	-8627.87920485	Eh
Two Electron Energy	3609.81540602	Eh
Potential Energy	-4413.69816140	Eh
Kinetic Energy	2203.79421942	Eh
Virial Ratio	2.00277237
Dispersion correction	-0.021363325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.95349	-9.28571	-1.33222
y	29.96386	-29.30733	0.65653
z	18.00146	-17.13012	0.87134
μ [Debye]			4.37682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90394198	Eh
Final Single Point Energy	-2209.9253053
Nuclear Repulsion	2808.15985685	Eh
Dispersion correction	-0.021363325	Eh

Report data

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