flupoxam_CONF293_gas

Title:	flupoxam_CONF293_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371951
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF293_gas
Cl	0.811245	-4.791847	1.289054
F	2.626706	1.539040	-1.237876
F	3.423777	1.425892	0.785579
F	5.127192	2.643005	-0.884640
F	5.068209	0.990992	-2.266978
F	5.888621	0.714447	-0.292360
O	2.003590	-0.800363	-0.120319
O	-6.746066	-0.429612	-1.509140
N	-2.913276	-0.415313	-0.019086
N	-4.121461	-0.747818	-0.477513
N	-3.887010	1.472359	-0.454639
N	-6.428176	1.819373	-1.448456
C	-1.999951	-1.445718	0.302410
C	0.246949	-2.307559	0.376432
C	-0.645041	-1.295057	0.049977
C	1.720337	-2.146991	0.132728
C	-2.783399	0.938040	0.006121
C	-2.493368	-2.624200	0.842660
C	-0.260983	-3.486698	0.910782
C	3.331058	-0.572835	-0.462172
C	-1.623611	1.702270	0.469943
C	-1.616774	-3.650690	1.138552
C	3.545824	0.931436	-0.464725
C	-4.672743	0.409530	-0.730384
C	-0.948198	1.387348	1.646929
C	-1.211851	2.796861	-0.285440
C	4.936011	1.337179	-0.987869
C	0.144746	2.140369	2.041207
C	-0.118354	3.547066	0.113562
C	0.566400	3.215836	1.272834
C	-6.057806	0.533602	-1.269572
H	-0.268219	-0.390006	-0.402958
H	2.283083	-2.503305	1.006246
H	2.022363	-2.783130	-0.713242
H	-3.553852	-2.743894	1.011566
H	4.025699	-1.026454	0.257338
H	3.572177	-0.983999	-1.452312
H	-1.987185	-4.578546	1.550794
H	-1.274698	0.556359	2.258612
H	-1.748386	3.049498	-1.190077
H	0.668073	1.887350	2.953139
H	0.202623	4.388324	-0.485680
H	1.424976	3.797026	1.580557
H	-5.809516	2.572871	-1.205899
H	-7.347825	2.024428	-1.794547

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	C19	1.730947
F2	C23	1.346003
F3	C23	1.350053
F4	C27	1.323778
F5	C27	1.331706
F6	C27	1.333789
O7	C16	1.399168
O7	C20	1.389534
O8	C31	1.207839
N9	N10	1.334326
N9	C13	1.413951
N9	C17	1.359804
N10	C24	1.306641
N11	C17	1.309868
N11	C24	1.350192
N12	C31	1.349956
N12	H44	1.004656
N12	H45	1.003783
C13	C15	1.386435
C13	C18	1.387137
C14	C19	1.390645
C14	C16	1.502014
C14	C15	1.388301
C15	H32	1.079936
C16	H33	1.098488
C16	H34	1.100708
C17	C21	1.464338
C18	H35	1.080501
C18	C22	1.381901
C19	C22	1.384537
C20	C23	1.519527
C20	H37	1.098896
C20	H36	1.098176
C21	C26	1.392221
C21	C25	1.393074
C22	H38	1.080770
C23	C27	1.539781
C24	C31	1.491482
C25	H39	1.082267
C25	C28	1.384566
C26	H40	1.081695
C26	C29	1.384827
C28	H41	1.081439
C28	C30	1.387378
C29	H42	1.081588
C29	C30	1.386547
C30	H43	1.081493

Total SCF energy

	Value	Units
Total Energy	-2061.54215251	Eh
Nuclear Repulsion	3316.74700805	Eh
Electronic Energy	-5378.28916057	Eh
One Electron Energy	-9430.77482747	Eh
Two Electron Energy	4052.48566691	Eh
Potential Energy	-4116.47256545	Eh
Kinetic Energy	2054.93041293	Eh
Virial Ratio	2.00321750
Dispersion correction	-0.023894830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.12086	31.00176	1.88090
y	2.72280	-2.26517	0.45763
z	5.37213	-4.79839	0.57374
μ [Debye]			5.13191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54215251	Eh
Final Single Point Energy	-2061.56604734
Nuclear Repulsion	3316.74700805	Eh
Dispersion correction	-0.023894830	Eh

Report data

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