Fenpyroximate_E_CONF12_gas

Title:	Fenpyroximate_E_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346364
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Fenpyroximate_E_CONF12_gas
O	1.170885	-0.317393	-0.928022
O	0.897497	1.405144	1.323747
O	-4.930005	0.589275	-2.362910
O	-5.675863	-0.768572	-0.762220
N	3.429816	-0.920214	-1.032048
N	4.648248	-0.409174	-0.829753
N	1.469743	2.564075	0.897781
C	3.076349	1.105821	-0.258661
C	2.461746	-0.051147	-0.693310
C	4.457010	0.811350	-0.382228
C	5.602316	1.698505	-0.044857
C	3.271419	-2.259309	-1.538664
C	2.502394	2.363368	0.183094
C	-1.497976	1.236166	1.185578
C	0.495268	-1.209979	-0.134937
C	-0.309674	1.628677	2.018042
C	-2.449757	0.359967	1.688008
C	-1.655551	1.735757	-0.104970
C	-3.693752	0.482459	-0.365040
C	-3.541317	-0.013037	0.924388
C	-2.742424	1.366089	-0.874208
C	-0.716069	-1.663668	-0.633625
C	0.965676	-1.642185	1.095836
C	-1.469025	-2.551762	0.114270
C	0.201741	-2.539913	1.828685
C	-1.013678	-2.999333	1.346431
C	-4.862786	0.027935	-1.151277
H	6.542958	1.197709	-0.264221
H	5.573301	2.627134	-0.617754
H	5.599667	1.969925	1.011515
H	4.205628	-2.545949	-2.011435
H	3.041418	-2.964626	-0.739662
H	2.472002	-2.294667	-2.275970
H	3.006520	3.279851	-0.105163
H	-0.371243	2.679537	2.314330
H	-0.278255	1.024547	2.928067
H	-2.327035	-0.055876	2.680292
H	-0.923476	2.420272	-0.513379
H	-4.272417	-0.704278	1.320738
H	-2.845425	1.765852	-1.873277
H	-1.071777	-1.302539	-1.589100
H	1.900044	-1.271015	1.496047
H	-2.422036	-2.891006	-0.269224
H	0.566523	-2.876811	2.790251
H	-1.603484	-3.695703	1.926558
H	-5.714497	0.243636	-2.807209

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.338768
O1	C15	1.371915
O2	N7	1.360894
O2	C16	1.410416
O3	H46	0.965555
O3	C27	1.337040
O4	C27	1.202864
N5	C9	1.344314
N5	N6	1.336661
N5	C12	1.440460
N6	C10	1.313975
N7	C13	1.271782
C8	C9	1.380301
C8	C10	1.417112
C8	C13	1.451205
C10	C11	1.487477
C11	H30	1.090687
C11	H29	1.091515
C11	H28	1.087991
C12	H31	1.085551
C12	H33	1.088089
C12	H32	1.090310
C13	H34	1.084978
C14	C18	1.392816
C14	C17	1.387821
C14	C16	1.503038
C15	C23	1.386682
C15	C22	1.386312
C16	H35	1.093565
C16	H36	1.092751
C17	H37	1.082873
C17	C20	1.383384
C18	H38	1.082263
C18	C21	1.381910
C19	C21	1.394661
C19	C27	1.480338
C19	C20	1.389740
C20	H39	1.081395
C21	H40	1.080999
C22	C24	1.383835
C22	H41	1.081608
C23	C25	1.388013
C23	H42	1.082118
C24	C26	1.387761
C24	H43	1.081843
C25	H44	1.082209
C25	C26	1.385958
C26	H45	1.081365

Total SCF energy

	Value	Units
Total Energy	-1238.76239736	Eh
Nuclear Repulsion	2508.28141548	Eh
Electronic Energy	-3747.04381284	Eh
One Electron Energy	-6672.66017397	Eh
Two Electron Energy	2925.61636113	Eh
Potential Energy	-2472.48637721	Eh
Kinetic Energy	1233.72397984	Eh
Virial Ratio	2.00408391
Dispersion correction	-0.028508475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.45285	-10.14577	0.30707
y	-3.31157	3.07380	-0.23778
z	3.30542	-3.45056	-0.14515
μ [Debye]			1.05385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76239736	Eh
Final Single Point Energy	-1238.79090584
Nuclear Repulsion	2508.28141548	Eh
Dispersion correction	-0.028508475	Eh

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