Cyphenothrin_RR_CONF448_gas

Title:	Cyphenothrin_RR_CONF448_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458480
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF448_gas
O	-1.248940	1.947208	0.559528
O	0.275929	1.792639	-1.073007
O	-0.363290	-3.112628	-1.416526
N	-4.549726	2.118701	0.351880
C	2.252850	2.322681	1.300501
C	2.063483	3.578132	0.506660
C	0.849292	2.833193	1.003151
C	2.789487	1.092062	0.611027
C	2.693503	2.437968	2.739378
C	2.365866	4.923414	1.058022
C	-0.023605	2.146016	0.035787
C	3.521507	5.569573	0.897682
C	4.687075	4.996849	0.149520
C	3.734161	6.941441	1.461889
C	-2.171991	1.207137	-0.233367
C	-2.049486	-0.270902	0.047213
C	-3.499115	1.724913	0.106627
C	-1.309879	-1.061528	-0.819605
C	-2.622559	-0.826943	1.185068
C	-1.137685	-2.412906	-0.546050
C	-2.446187	-2.174521	1.445216
C	-1.704028	-2.975788	0.590780
C	-0.540267	-4.461850	-1.552868
C	-1.779978	-4.998192	-1.877521
C	0.569043	-5.279902	-1.410020
C	-1.901209	-6.367315	-2.052460
C	0.436249	-6.647947	-1.598172
C	-0.797281	-7.196900	-1.912600
H	2.237973	3.461461	-0.559609
H	0.328239	3.258626	1.854114
H	2.541057	1.050920	-0.446366
H	3.877762	1.075374	0.697169
H	2.409844	0.182574	1.080528
H	3.780530	2.517728	2.796507
H	2.279109	3.313888	3.236525
H	2.392529	1.554996	3.305417
H	1.575264	5.413692	1.619170
H	4.510003	3.983315	-0.205616
H	4.938385	5.617351	-0.714872
H	5.577334	4.974707	0.782672
H	4.583899	6.956890	2.148960
H	3.961336	7.660315	0.670362
H	2.859236	7.303601	2.000597
H	-2.003903	1.400081	-1.297201
H	-0.851524	-0.636386	-1.703377
H	-3.209754	-0.217659	1.860025
H	-2.889360	-2.613128	2.329058
H	-1.570264	-4.026030	0.813788
H	-2.640282	-4.351747	-1.996819
H	1.527165	-4.842509	-1.161819
H	-2.865647	-6.786442	-2.307016
H	1.303180	-7.286368	-1.491149
H	-0.898272	-8.264342	-2.053793

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	C15	1.424223
O1	C11	1.347321
O2	C11	1.201674
O3	C23	1.367593
O3	C20	1.359054
N4	C17	1.148478
C5	C7	1.522831
C5	C9	1.509249
C5	C8	1.509231
C5	C6	1.497398
C6	H29	1.086733
C6	C10	1.484998
C6	C7	1.508541
C7	H30	1.084725
C7	C11	1.473077
C8	H31	1.086964
C8	H32	1.091806
C8	H33	1.091663
C9	H34	1.091445
C9	H35	1.089088
C9	H36	1.091158
C10	C12	1.333693
C10	H37	1.086421
C12	C14	1.498524
C12	C13	1.498769
C13	H39	1.093322
C13	H40	1.092672
C13	H38	1.088452
C14	H43	1.089431
C14	H41	1.092868
C14	H42	1.093116
C15	C17	1.464563
C15	H44	1.094177
C15	C16	1.509414
C16	C18	1.386896
C16	C19	1.390075
C18	H45	1.082538
C18	C20	1.389498
C19	H46	1.082401
C19	C21	1.383745
C20	C22	1.389231
C21	H47	1.081645
C21	C22	1.386683
C22	H48	1.081958
C23	C24	1.389225
C23	C25	1.385707
C24	C26	1.385568
C24	H49	1.082703
C25	C27	1.387293
C25	H50	1.082088
C26	H51	1.081946
C26	C28	1.387959
C27	H52	1.081945
C27	C28	1.386294
C28	H53	1.081465

Total SCF energy

	Value	Units
Total Energy	-1210.08362679	Eh
Nuclear Repulsion	2408.02046551	Eh
Electronic Energy	-3618.10409231	Eh
One Electron Energy	-6427.04258531	Eh
Two Electron Energy	2808.93849300	Eh
Potential Energy	-2414.84715584	Eh
Kinetic Energy	1204.76352905	Eh
Virial Ratio	2.00441589
Dispersion correction	-0.024924748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.82812	-30.32284	1.50528
y	19.33510	-20.22502	-0.88992
z	10.59474	-10.10246	0.49228
μ [Debye]			4.61752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08362679	Eh
Final Single Point Energy	-1210.10855154
Nuclear Repulsion	2408.02046551	Eh
Dispersion correction	-0.024924748	Eh

Report data

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