pyraflufen-ethyl_CONF340_gas

Title:	pyraflufen-ethyl_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362798
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_CONF340_gas
Cl	-2.817201	-2.153974	-1.613623
Cl	4.237504	-1.158508	-1.205796
F	-0.241426	-3.281308	-0.410234
F	-5.292790	-0.113205	-1.332411
F	-5.710342	0.953044	0.492302
O	2.912090	1.152021	-0.174333
O	-4.993112	-1.158722	0.621470
O	4.764219	2.839372	0.316846
O	3.341048	4.510872	0.758320
N	-3.093191	-0.310281	1.745230
N	-1.774493	-0.270774	1.630246
C	-1.474536	-0.895504	0.504540
C	-0.080667	-0.985398	0.067511
C	-2.647233	-1.343015	-0.131166
C	-3.662001	-0.939155	0.698762
C	0.735125	0.144446	0.145011
C	0.485555	-2.162057	-0.386312
C	2.068536	0.108111	-0.230715
C	1.806646	-2.227486	-0.787442
C	2.593170	-1.095312	-0.712964
C	-3.736057	0.295620	2.884955
C	2.448843	2.349919	0.376661
C	-5.750323	-0.265161	-0.084811
C	3.568882	3.362559	0.494488
C	5.891267	3.714038	0.442780
C	7.131184	2.904902	0.148945
H	0.284572	1.057167	0.509138
H	2.221236	-3.161887	-1.139193
H	-4.659521	-0.228517	3.116133
H	-3.958022	1.345869	2.701718
H	-3.061327	0.215301	3.731916
H	1.654375	2.802414	-0.228202
H	2.039513	2.201771	1.385432
H	-6.773948	-0.636134	-0.096622
H	5.920310	4.131543	1.451965
H	5.789757	4.550132	-0.252577
H	7.112658	2.500252	-0.862270
H	8.011141	3.541137	0.240760
H	7.242313	2.075584	0.846656

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	1.698300
Cl2	C20	1.717763
F3	C17	1.334839
F4	C23	1.337510
F5	C23	1.348585
O6	C18	1.343321
O6	C22	1.397552
O7	C15	1.351311
O7	C23	1.367718
O8	C25	1.432179
O8	C24	1.316857
O9	C24	1.200058
N10	N11	1.324291
N10	C21	1.442001
N10	C15	1.346894
N11	C12	1.321921
C12	C13	1.463539
C12	C14	1.406985
C13	C16	1.395733
C13	C17	1.382421
C14	C15	1.371728
C16	C18	1.385812
C16	H27	1.081039
C17	C19	1.382197
C18	C20	1.398582
C19	C20	1.380574
C19	H28	1.081073
C21	H31	1.085843
C21	H30	1.088975
C21	H29	1.086715
C22	H33	1.098689
C22	C24	1.514533
C22	H32	1.096262
C23	H34	1.088838
C25	H35	1.092524
C25	C26	1.509448
C25	H36	1.092190
C26	H37	1.089330
C26	H38	1.089747
C26	H39	1.089458

Total SCF energy

	Value	Units
Total Energy	-2209.90357811	Eh
Nuclear Repulsion	2684.55429184	Eh
Electronic Energy	-4894.45786995	Eh
One Electron Energy	-8380.68017517	Eh
Two Electron Energy	3486.22230521	Eh
Potential Energy	-4413.70168867	Eh
Kinetic Energy	2203.79811056	Eh
Virial Ratio	2.00277043
Dispersion correction	-0.018106211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.05534	-29.87339	-0.81805
y	25.91902	-25.71949	0.19953
z	15.67336	-14.83535	0.83801
μ [Debye]			3.01959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90357811	Eh
Final Single Point Energy	-2209.92168433
Nuclear Repulsion	2684.55429184	Eh
Dispersion correction	-0.018106211	Eh

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