flupoxam_CONF261_gas

Title:	flupoxam_CONF261_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371954
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_CONF261_gas
Cl	1.195355	-4.611918	-0.200990
F	3.819626	1.190866	1.932950
F	4.377898	-0.454474	0.621578
F	3.988765	1.229300	-1.559191
F	5.473330	1.877360	-0.137403
F	3.547633	2.840222	-0.193504
O	1.736480	-0.556581	1.502590
O	-6.922213	-0.235009	0.554161
N	-2.900446	-0.386266	-0.275844
N	-4.165198	-0.666388	0.037165
N	-3.917281	1.525440	-0.328793
N	-6.581870	1.980880	0.187221
C	-1.921998	-1.404435	-0.251324
C	0.273469	-2.145732	0.407734
C	-0.720644	-1.178576	0.399795
C	1.588902	-1.893640	1.105103
C	-2.759255	0.942305	-0.511661
C	-2.182933	-2.619312	-0.862401
C	0.001768	-3.360676	-0.214331
C	2.151318	0.332177	0.506360
C	-1.535758	1.617387	-0.951074
C	-1.213080	-3.605098	-0.833872
C	3.623764	0.665292	0.707722
C	-4.743149	0.507002	-0.001950
C	-1.221587	2.859855	-0.406410
C	-0.717190	1.077326	-1.941645
C	4.177589	1.672459	-0.314317
C	-0.096809	3.545910	-0.835691
C	0.401157	1.771118	-2.374458
C	0.715284	3.005147	-1.822324
C	-6.196714	0.690359	0.279455
H	-0.559119	-0.245176	0.920564
H	1.642070	-2.496168	2.015285
H	2.415748	-2.224448	0.467312
H	-3.135151	-2.796400	-1.342311
H	1.994450	-0.061634	-0.503446
H	1.563903	1.251840	0.581882
H	-1.398227	-4.563678	-1.297549
H	-1.865476	3.285263	0.351726
H	-0.962426	0.124956	-2.393349
H	0.141599	4.508685	-0.403975
H	1.022020	1.352714	-3.155435
H	1.585226	3.546974	-2.166918
H	-5.929118	2.697171	-0.077302
H	-7.545674	2.218729	0.336274

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	1.729287
F2	C23	1.347506
F3	C23	1.352780
F4	C27	1.334824
F5	C27	1.323717
F6	C27	1.332333
O7	C20	1.398018
O7	C16	1.402677
O8	C31	1.207526
N9	C13	1.412314
N9	N10	1.332682
N9	C17	1.356704
N10	C24	1.308588
N11	C24	1.351333
N11	C17	1.309394
N12	H44	1.004555
N12	C31	1.349925
N12	H45	1.003846
C13	C15	1.384998
C13	C18	1.384712
C14	C19	1.391717
C14	C16	1.510046
C14	C15	1.386980
C15	H32	1.080984
C16	H33	1.092839
C16	H34	1.095393
C17	C21	1.464843
C18	H35	1.080922
C18	C22	1.383186
C19	C22	1.385435
C20	C23	1.523026
C20	H36	1.095173
C20	H37	1.093865
C21	C25	1.392512
C21	C26	1.393898
C22	H38	1.080811
C23	C27	1.538074
C24	C31	1.491865
C25	C28	1.385669
C25	H39	1.081820
C26	H40	1.082213
C26	C29	1.385415
C28	H41	1.081736
C28	C30	1.387575
C29	H42	1.081877
C29	C30	1.387932
C30	H43	1.081259

Total SCF energy

	Value	Units
Total Energy	-2061.54268154	Eh
Nuclear Repulsion	3371.26137283	Eh
Electronic Energy	-5432.80405437	Eh
One Electron Energy	-9538.95879088	Eh
Two Electron Energy	4106.15473651	Eh
Potential Energy	-4116.47601630	Eh
Kinetic Energy	2054.93333476	Eh
Virial Ratio	2.00321633
Dispersion correction	-0.026675473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.47069	32.47312	1.00243
y	5.85264	-4.87917	0.97347
z	-5.49722	4.41800	-1.07922
μ [Debye]			4.48770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54268154	Eh
Final Single Point Energy	-2061.56935702
Nuclear Repulsion	3371.26137283	Eh
Dispersion correction	-0.026675473	Eh

Report data

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