Fenpyroximate_E_CONF130_gas

Title:	Fenpyroximate_E_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346355
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_CONF130_gas
O	2.261459	-1.315624	-1.608650
O	1.096628	2.967604	0.465991
O	-5.553626	0.103978	0.246889
O	-4.249920	-1.428942	1.200458
N	3.254437	-1.255892	0.511045
N	3.585252	-0.385704	1.468241
N	1.192453	2.670449	-0.872403
C	2.527472	0.696430	-0.201570
C	2.635991	-0.647098	-0.507155
C	3.162541	0.794926	1.067801
C	3.462955	1.992355	1.900701
C	3.512247	-2.663144	0.671254
C	1.888236	1.634502	-1.105801
C	-1.268497	2.592358	0.725251
C	1.072757	-2.015412	-1.584394
C	-0.139691	3.588908	0.713514
C	-1.119116	1.380176	1.395768
C	-2.466023	2.857206	0.076524
C	-3.344322	0.723715	0.752761
C	-2.144403	0.455364	1.408931
C	-3.502033	1.937094	0.091865
C	0.970484	-3.079967	-2.465841
C	0.021236	-1.675472	-0.748677
C	-0.204351	-3.813362	-2.507159
C	-1.146933	-2.423922	-0.797992
C	-1.264510	-3.493342	-1.671315
C	-4.399093	-0.314599	0.769025
H	2.588571	2.337215	2.450234
H	4.239951	1.743196	2.620862
H	3.809270	2.825669	1.291734
H	4.312094	-2.774330	1.396947
H	2.627501	-3.189950	1.029598
H	3.823413	-3.101681	-0.274168
H	1.953788	1.410029	-2.165643
H	-0.328646	4.378910	-0.020281
H	-0.041265	4.057558	1.695955
H	-0.189064	1.154057	1.902641
H	-2.589413	3.788543	-0.462318
H	-2.021672	-0.483033	1.933419
H	-4.422129	2.164365	-0.427786
H	1.802899	-3.324719	-3.112235
H	0.091585	-0.828129	-0.079436
H	-0.286597	-4.644079	-3.195013
H	-1.971780	-2.162699	-0.148557
H	-2.178350	-4.070434	-1.701639
H	-6.181530	-0.629164	0.280304

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	1.341824
O1	C15	1.379603
O2	N7	1.374330
O2	C16	1.405621
O3	C27	1.334458
O3	H46	0.965856
O4	C27	1.204221
N5	N6	1.335249
N5	C12	1.439615
N5	C9	1.337848
N6	C10	1.316406
N7	C13	1.269557
C8	C10	1.422785
C8	C13	1.451288
C8	C9	1.382109
C10	C11	1.489230
C11	H30	1.088663
C11	H28	1.088789
C11	H29	1.088317
C12	H33	1.087640
C12	H31	1.085702
C12	H32	1.090280
C13	H34	1.085334
C14	C16	1.505806
C14	C17	1.393303
C14	C18	1.387465
C15	C23	1.385525
C15	C22	1.385888
C16	H36	1.092937
C16	H35	1.094652
C17	C20	1.380820
C17	H37	1.083073
C18	H38	1.083035
C18	C21	1.385698
C19	C20	1.393692
C19	C21	1.390663
C19	C27	1.480170
C20	H39	1.082007
C21	H40	1.080864
C22	H41	1.081963
C22	C24	1.385573
C23	H42	1.082046
C23	C25	1.388246
C24	H43	1.081665
C24	C26	1.387438
C25	H44	1.081839
C25	C26	1.385704
C26	H45	1.081230

Total SCF energy

	Value	Units
Total Energy	-1238.76292698	Eh
Nuclear Repulsion	2452.43323268	Eh
Electronic Energy	-3691.19615966	Eh
One Electron Energy	-6560.75928251	Eh
Two Electron Energy	2869.56312285	Eh
Potential Energy	-2472.46418272	Eh
Kinetic Energy	1233.70125575	Eh
Virial Ratio	2.00410283
Dispersion correction	-0.025822342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.99425	-5.44651	-0.45226
y	-1.28360	0.93483	-0.34877
z	2.87817	-3.23254	-0.35436
μ [Debye]			1.70841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76292698	Eh
Final Single Point Energy	-1238.78874932
Nuclear Repulsion	2452.43323268	Eh
Dispersion correction	-0.025822342	Eh

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