Fenpropathrin_CONF696_gas

Title:	Fenpropathrin_CONF696_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459459
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF696_gas
O	0.372893	1.892977	0.539052
O	0.369838	3.452131	-1.057274
O	-2.552102	-2.390651	-0.818044
N	-1.568781	1.468848	3.178200
C	3.400795	1.737606	0.356756
C	2.997647	0.952342	-0.855355
C	2.400397	2.337965	-0.619831
C	3.013050	1.282617	1.746777
C	4.752770	2.422530	0.387733
C	3.935376	0.831401	-2.037628
C	2.145451	-0.289536	-0.724829
C	0.966744	2.625965	-0.420983
C	-1.034125	2.048415	0.687155
C	-1.782125	1.152776	-0.270105
C	-1.322574	1.718663	2.084471
C	-1.809943	-0.220688	-0.051352
C	-2.390609	1.702738	-1.387143
C	-2.447724	-1.045063	-0.966975
C	-3.038920	0.868374	-2.286972
C	-3.065347	-0.498985	-2.087824
C	-1.665897	-3.072396	-0.029849
C	-2.178069	-3.889365	0.965102
C	-0.296945	-3.000009	-0.252331
C	-1.311112	-4.643336	1.742411
C	0.559337	-3.747163	0.540433
C	0.058309	-4.571098	1.538493
H	2.817149	3.101917	-1.267315
H	2.103062	0.696275	1.803846
H	3.820319	0.673506	2.158150
H	2.887142	2.142057	2.406847
H	4.751452	3.218451	1.134169
H	5.536629	1.714473	0.663608
H	5.034502	2.875264	-0.560805
H	3.372666	0.591467	-2.941239
H	4.495480	1.741271	-2.241752
H	4.656611	0.027815	-1.875369
H	1.473370	-0.295670	0.126622
H	1.535704	-0.420178	-1.621421
H	2.791639	-1.165816	-0.637916
H	-1.324487	3.090087	0.522187
H	-1.351031	-0.639953	0.836141
H	-2.349064	2.769132	-1.560855
H	-3.519919	1.288579	-3.159846
H	-3.566106	-1.153319	-2.789217
H	-3.247677	-3.935047	1.121430
H	0.095934	-2.370316	-1.040223
H	-1.711699	-5.283679	2.516860
H	1.626230	-3.688565	0.369691
H	0.731729	-5.154971	2.151053

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	C12	1.345956
O1	C13	1.423304
O2	C12	1.201546
O3	C21	1.367986
O3	C18	1.357823
N4	C15	1.148594
C5	C6	1.499460
C5	C8	1.513116
C5	C9	1.515888
C5	C7	1.521496
C6	C7	1.527131
C6	C11	1.511799
C6	C10	1.513847
C7	H27	1.084684
C7	C12	1.475753
C8	H30	1.090955
C8	H28	1.084035
C8	H29	1.091754
C9	H31	1.091173
C9	H32	1.091736
C9	H33	1.088148
C10	H34	1.091203
C10	H36	1.091906
C10	H35	1.087771
C11	H37	1.084758
C11	H38	1.092125
C11	H39	1.092236
C13	C14	1.509311
C13	H40	1.093894
C13	C15	1.464388
C14	C16	1.391054
C14	C17	1.385816
C16	H41	1.083525
C16	C18	1.387344
C17	H42	1.081248
C17	C19	1.387863
C18	C20	1.391388
C19	C20	1.382038
C19	H43	1.081592
C20	H44	1.082065
C21	C23	1.388801
C21	C22	1.385527
C22	H45	1.081936
C22	C24	1.387190
C23	H46	1.082424
C23	C25	1.385616
C24	H47	1.081795
C24	C26	1.386404
C25	H48	1.082057
C25	C26	1.387812
C26	H49	1.081495

Total SCF energy

	Value	Units
Total Energy	-1132.67083396	Eh
Nuclear Repulsion	2317.35537226	Eh
Electronic Energy	-3450.02620622	Eh
One Electron Energy	-6143.00571622	Eh
Two Electron Energy	2692.97951000	Eh
Potential Energy	-2260.39900935	Eh
Kinetic Energy	1127.72817539	Eh
Virial Ratio	2.00438285
Dispersion correction	-0.027336007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.56525	-27.53400	1.03126
y	-0.36520	-0.25484	-0.62003
z	-3.39353	2.52479	-0.86874
μ [Debye]			3.77236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67083396	Eh
Final Single Point Energy	-1132.69816997
Nuclear Repulsion	2317.35537226	Eh
Dispersion correction	-0.027336007	Eh

Report data

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