ethalfluralin_CONF3_gas

Title:	ethalfluralin_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378434
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H14F3N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethalfluralin_CONF3_gas
F	3.843943	0.381317	1.932506
F	4.378360	0.752572	-0.115070
F	4.206223	-1.272600	0.600771
O	0.033449	-3.392412	-0.667428
O	-0.023169	3.417043	0.031025
O	-1.499946	-2.621174	0.611936
O	-0.911480	2.477596	-1.679616
N	-1.924730	0.051928	-0.492570
N	-0.504579	-2.502212	-0.056670
N	-0.295532	2.455387	-0.643630
C	-0.580175	-0.001296	-0.268903
C	-2.758671	1.071576	0.134028
C	-2.581496	-0.762711	-1.512465
C	0.146250	-1.194432	-0.087644
C	0.223936	1.159469	-0.206342
C	2.218937	-0.054938	0.310021
C	1.509069	-1.228750	0.152684
C	1.558855	1.151294	0.134264
C	-3.898422	0.465018	0.913370
C	-1.752331	-0.950083	-2.772933
C	3.670450	-0.054460	0.680591
C	-3.536775	-0.262182	2.169267
C	-5.151215	0.622354	0.498365
H	-3.148603	1.764892	-0.616821
H	-2.150599	1.650107	0.834085
H	-2.925670	-1.720406	-1.116063
H	-3.487701	-0.218709	-1.781252
H	1.996040	-2.187488	0.263176
H	2.093016	2.090277	0.199299
H	-0.856659	-1.552458	-2.626093
H	-2.354240	-1.465280	-3.520990
H	-1.449617	0.012283	-3.183781
H	-3.072755	0.419183	2.887108
H	-4.411257	-0.701796	2.645861
H	-2.819714	-1.058814	1.976856
H	-5.388368	1.172784	-0.403691
H	-5.989293	0.216299	1.049551

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.336897
F2	C21	1.336231
F3	C21	1.333150
O4	N9	1.206215
O5	N10	1.205870
O6	N9	1.204965
O7	N10	1.205468
N8	C12	1.458686
N8	C13	1.461220
N8	C11	1.364070
N9	C14	1.461104
N10	C15	1.463035
C11	C15	1.413465
C11	C14	1.408589
C12	H25	1.092945
C12	H24	1.093850
C12	C19	1.508085
C13	H26	1.092140
C13	H27	1.090593
C13	C20	1.520330
C14	C17	1.384273
C15	C18	1.377711
C16	C17	1.380761
C16	C21	1.498070
C16	C18	1.386216
C17	H28	1.080985
C18	H29	1.082241
C19	C23	1.329088
C19	C22	1.495622
C20	H32	1.089303
C20	H31	1.089638
C20	H30	1.089333
C22	H35	1.088954
C22	H34	1.088633
C22	H33	1.093100
C23	H36	1.083014
C23	H37	1.082156

Total SCF energy

	Value	Units
Total Energy	-1268.42807636	Eh
Nuclear Repulsion	2128.36129407	Eh
Electronic Energy	-3396.78937043	Eh
One Electron Energy	-5967.95670791	Eh
Two Electron Energy	2571.16733748	Eh
Potential Energy	-2532.17868356	Eh
Kinetic Energy	1263.75060720	Eh
Virial Ratio	2.00370126
Dispersion correction	-0.021529396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.24367	42.59572	-0.64794
y	-1.15037	1.12034	-0.03004
z	-5.46416	5.41604	-0.04811
μ [Debye]			1.65324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1268.42807636	Eh
Final Single Point Energy	-1268.44960575
Nuclear Repulsion	2128.36129407	Eh
Dispersion correction	-0.021529396	Eh

Report data

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