Fenvalerate_CONF5_gas

Title:	Fenvalerate_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459711
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF5_gas
Cl	-2.850512	-2.522600	-2.151949
O	2.278008	0.601256	1.161932
O	3.487782	0.198977	-0.676715
O	-2.396476	1.599977	-0.776989
N	1.748180	3.277356	3.047200
C	2.481056	-1.647961	0.518254
C	3.557948	-2.635453	0.044216
C	1.134389	-1.849540	-0.149198
C	4.874413	-2.402542	0.779241
C	3.088369	-4.071345	0.250825
C	2.846273	-0.206143	0.249371
C	0.999728	-1.720332	-1.528777
C	0.006596	-2.155319	0.601313
C	2.236885	1.981937	0.831906
C	-0.222492	-1.918735	-2.147100
C	-1.224887	-2.358693	-0.002779
C	1.156883	2.274335	-0.183259
C	-1.328050	-2.245914	-1.378276
C	-0.117679	1.756898	0.018840
C	1.437274	3.061197	-1.287002
C	-1.126825	2.064632	-0.881934
C	1.966342	2.687944	2.085934
C	0.423307	3.347803	-2.190264
C	-0.854941	2.861382	-1.990450
C	-2.928590	1.229919	0.426455
C	-2.770441	1.989826	1.578742
C	-3.707106	0.082278	0.440178
C	-3.378214	1.573734	2.753561
C	-4.319067	-0.314532	1.619068
C	-4.150600	0.421659	2.782250
H	2.346647	-1.774033	1.597609
H	3.726889	-2.474493	-1.024400
H	5.630909	-3.111557	0.442073
H	5.275158	-1.403356	0.613006
H	4.752988	-2.545441	1.855493
H	2.904058	-4.276181	1.307876
H	3.849904	-4.773355	-0.088874
H	2.171442	-4.290653	-0.294852
H	1.855170	-1.456424	-2.137351
H	0.084151	-2.244350	1.677782
H	3.205989	2.322540	0.453446
H	-0.314971	-1.818026	-3.219410
H	-2.092574	-2.599340	0.594909
H	-0.318226	1.122422	0.872748
H	2.436783	3.443894	-1.446424
H	0.630943	3.960237	-3.057231
H	-1.650545	3.088521	-2.687594
H	-2.181379	2.897889	1.567773
H	-3.833729	-0.486615	-0.471189
H	-3.249013	2.163345	3.651341
H	-4.929307	-1.208377	1.624590
H	-4.623729	0.105815	3.702090

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	C18	1.730033
O2	C14	1.420172
O2	C11	1.344465
O3	C11	1.197201
O4	C25	1.366882
O4	C21	1.356072
N5	C22	1.148492
C6	C11	1.511463
C6	H31	1.094974
C6	C7	1.536082
C6	C8	1.516456
C7	C10	1.524788
C7	H32	1.093796
C7	C9	1.525644
C8	C12	1.392145
C8	C13	1.388771
C9	H35	1.092466
C9	H33	1.090262
C9	H34	1.089313
C10	H36	1.092376
C10	H38	1.089318
C10	H37	1.090022
C12	H39	1.082493
C12	C15	1.384019
C13	H40	1.082925
C13	C16	1.386665
C14	H41	1.094717
C14	C22	1.464317
C14	C17	1.510782
C15	H42	1.080992
C15	C18	1.385783
C16	C18	1.383963
C16	H43	1.080751
C17	C20	1.384204
C17	C19	1.390357
C19	C21	1.387253
C19	H44	1.082561
C20	H45	1.082077
C20	C23	1.387860
C21	C24	1.391955
C23	H46	1.081582
C23	C24	1.382190
C24	H47	1.081937
C25	C26	1.389329
C25	C27	1.386851
C26	H48	1.082448
C26	C28	1.386622
C27	C29	1.386267
C27	H49	1.081787
C28	C30	1.387328
C28	H50	1.081824
C29	C30	1.386849
C29	H51	1.082304
C30	H52	1.081533

Total SCF energy

	Value	Units
Total Energy	-1706.63205148	Eh
Nuclear Repulsion	3078.66918945	Eh
Electronic Energy	-4785.30124093	Eh
One Electron Energy	-8451.64050944	Eh
Two Electron Energy	3666.33926851	Eh
Potential Energy	-3407.24356815	Eh
Kinetic Energy	1700.61151667	Eh
Virial Ratio	2.00354022
Dispersion correction	-0.033259030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.86542	-18.64716	0.21825
y	-11.01923	10.16829	-0.85094
z	7.80519	-8.26552	-0.46033
μ [Debye]			2.52091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.63205148	Eh
Final Single Point Energy	-1706.66531051
Nuclear Repulsion	3078.66918945	Eh
Dispersion correction	-0.033259030	Eh

Report data

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