pyraflufen-ethyl_CONF19_gas

Title:	pyraflufen-ethyl_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362834
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_CONF19_gas
Cl	-1.833640	-0.815881	-2.160639
Cl	4.752042	-1.895369	0.242496
F	-0.114301	-2.803139	-0.584699
F	-5.625155	-0.612875	0.797896
F	-4.830440	-1.517174	-0.989690
O	3.740128	0.568858	1.282873
O	-4.267037	0.590401	-0.501772
O	3.159086	2.284993	-0.647550
O	2.298531	3.779870	0.789608
N	-2.723110	0.606228	1.291670
N	-1.473750	0.257481	1.561110
C	-0.995558	-0.310883	0.467888
C	0.403982	-0.732734	0.406966
C	-1.974695	-0.321411	-0.541470
C	-3.070290	0.267471	0.035654
C	1.390419	0.113175	0.913907
C	0.801186	-1.946615	-0.125032
C	2.734575	-0.218106	0.857025
C	2.131052	-2.317698	-0.173093
C	3.093159	-1.453967	0.313331
C	-3.540568	1.206489	2.316711
C	3.447061	1.880960	1.662626
C	-5.252458	-0.358636	-0.472459
C	2.889982	2.763085	0.553026
C	2.557540	2.926538	-1.778902
C	1.116822	2.497336	-1.962321
H	1.058823	1.049688	1.342340
H	2.412589	-3.276572	-0.585366
H	-2.892615	1.794825	2.959111
H	-4.044418	0.448383	2.913885
H	-4.283525	1.859403	1.867049
H	2.756378	1.931219	2.511370
H	4.391450	2.314051	1.999631
H	-6.100676	0.026169	-1.036229
H	3.165557	2.611331	-2.625220
H	2.638553	4.010623	-1.685588
H	0.483086	2.847456	-1.148836
H	0.728451	2.922667	-2.888175
H	1.027385	1.413313	-2.028774

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	1.698854
Cl2	C20	1.718065
F3	C17	1.335307
F4	C23	1.348088
F5	C23	1.337100
O6	C22	1.397037
O6	C18	1.346030
O7	C15	1.351042
O7	C23	1.368424
O8	C24	1.319989
O8	C25	1.432967
O9	C24	1.199849
N10	N11	1.324810
N10	C21	1.441964
N10	C15	1.346427
N11	C12	1.321681
C12	C14	1.406280
C12	C13	1.463004
C13	C17	1.383582
C13	C16	1.394851
C14	C15	1.371197
C16	C18	1.385546
C16	H27	1.081928
C17	C19	1.381505
C18	C20	1.396975
C19	C20	1.381408
C19	H28	1.081051
C21	H29	1.085661
C21	H31	1.086498
C21	H30	1.088672
C22	C24	1.523054
C22	H33	1.092250
C22	H32	1.095416
C23	H34	1.088754
C25	H36	1.091105
C25	C26	1.514439
C25	H35	1.088712
C26	H39	1.089734
C26	H37	1.089019
C26	H38	1.090387

Total SCF energy

	Value	Units
Total Energy	-2209.90376995	Eh
Nuclear Repulsion	2834.15696589	Eh
Electronic Energy	-5044.06073583	Eh
One Electron Energy	-8679.81369909	Eh
Two Electron Energy	3635.75296326	Eh
Potential Energy	-4413.70617741	Eh
Kinetic Energy	2203.80240746	Eh
Virial Ratio	2.00276856
Dispersion correction	-0.022075140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.30009	-8.49088	-1.19079
y	26.94280	-26.02343	0.91938
z	4.76570	-4.86698	-0.10128
μ [Debye]			3.83256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90376995	Eh
Final Single Point Energy	-2209.92584508
Nuclear Repulsion	2834.15696589	Eh
Dispersion correction	-0.022075140	Eh

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