Fenpyroximate_E_CONF8_gas

Title:	Fenpyroximate_E_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346330
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_CONF8_gas
O	1.188175	-0.577399	0.679994
O	0.865089	1.874770	-0.749012
O	-4.771170	-0.445923	2.590538
O	-5.491298	-1.210504	0.626053
N	3.427776	-1.203555	0.399332
N	4.650399	-0.667389	0.326202
N	1.493727	2.777180	0.051413
C	3.103175	0.968163	0.470572
C	2.473053	-0.259948	0.476254
C	4.477143	0.633473	0.385337
C	5.631946	1.570742	0.340823
C	3.252727	-2.633259	0.386452
C	2.552022	2.306452	0.576061
C	-1.515713	1.624582	-0.557921
C	0.448389	-1.141632	-0.328749
C	-0.377255	2.349748	-1.218837
C	-1.621203	1.587707	0.830645
C	-2.468026	0.965310	-1.321962
C	-3.610299	0.242143	0.664842
C	-2.659522	0.907674	1.438541
C	-3.508712	0.280586	-0.720115
C	0.809509	-1.073525	-1.665789
C	-0.712384	-1.790827	0.062611
C	-0.012353	-1.667547	-2.613972
C	-1.525637	-2.368763	-0.896670
C	-1.179092	-2.315094	-2.239347
C	-4.716692	-0.541682	1.258661
H	6.564120	1.014950	0.265004
H	5.567653	2.246250	-0.513001
H	5.680764	2.188141	1.239721
H	2.913317	-2.987100	-0.587206
H	4.213476	-3.083346	0.615952
H	2.528148	-2.936044	1.139962
H	3.099294	3.036798	1.162659
H	-0.406498	2.181748	-2.298527
H	-0.445752	3.427200	-1.044864
H	-0.884879	2.092407	1.442901
H	-2.385285	0.965331	-2.401645
H	-2.721679	0.890834	2.517694
H	-4.236613	-0.242621	-1.324820
H	1.704776	-0.549249	-1.973531
H	-0.980804	-1.822854	1.109960
H	0.267148	-1.615112	-3.658156
H	-2.440059	-2.859246	-0.589885
H	-1.815378	-2.770875	-2.985589
H	-5.510867	-0.985589	2.897537

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	1.339103
O1	C15	1.372299
O2	N7	1.360224
O2	C16	1.410588
O3	C27	1.336426
O3	H46	0.965733
O4	C27	1.203133
N5	C9	1.344547
N5	N6	1.337022
N5	C12	1.440438
N6	C10	1.313681
N7	C13	1.271546
C8	C9	1.380341
C8	C10	1.416711
C8	C13	1.451177
C10	C11	1.487960
C11	H29	1.090624
C11	H28	1.087935
C11	H30	1.091596
C12	H32	1.085489
C12	H33	1.088334
C12	H31	1.090143
C13	H34	1.084901
C14	C17	1.393055
C14	C18	1.387551
C14	C16	1.502918
C15	C22	1.386623
C15	C23	1.386366
C16	H36	1.093554
C16	H35	1.093073
C17	H37	1.082475
C17	C20	1.382060
C18	C21	1.383508
C18	H38	1.082849
C19	C21	1.389210
C19	C20	1.394818
C19	C27	1.480239
C20	H39	1.081073
C21	H40	1.081320
C22	C24	1.388298
C22	H41	1.082161
C23	H42	1.081672
C23	C25	1.384056
C24	H43	1.082216
C24	C26	1.385980
C25	C26	1.387716
C25	H44	1.082062
C26	H45	1.081422

Total SCF energy

	Value	Units
Total Energy	-1238.76169790	Eh
Nuclear Repulsion	2514.98885183	Eh
Electronic Energy	-3753.75054973	Eh
One Electron Energy	-6686.10324573	Eh
Two Electron Energy	2932.35269601	Eh
Potential Energy	-2472.48465273	Eh
Kinetic Energy	1233.72295483	Eh
Virial Ratio	2.00408418
Dispersion correction	-0.028793483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.99904	-9.76402	0.23502
y	-1.73874	1.47781	-0.26092
z	-4.63131	4.69276	0.06144
μ [Debye]			0.90615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.7616979	Eh
Final Single Point Energy	-1238.79049138
Nuclear Repulsion	2514.98885183	Eh
Dispersion correction	-0.028793483	Eh

Report data

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