Cyphenothrin_RR_CONF453_gas

Title:	Cyphenothrin_RR_CONF453_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420696
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF453_gas
O	-0.523857	1.280644	1.238385
O	-0.994945	2.824089	-0.315321
O	-0.337365	-3.826070	-0.209809
N	-2.606651	-0.243440	3.315558
C	2.109695	3.244808	-0.288677
C	1.475903	4.296188	0.564427
C	1.124023	2.847079	0.802169
C	1.724445	3.156709	-1.745223
C	3.544868	2.856945	-0.027352
C	2.215901	5.038233	1.619103
C	-0.229051	2.359129	0.485512
C	3.090511	6.018798	1.392110
C	3.457440	6.492915	0.019490
C	3.771680	6.733151	2.519512
C	-1.777007	0.649446	1.004326
C	-1.636759	-0.453510	-0.015832
C	-2.227238	0.150400	2.305597
C	-1.090189	-1.678183	0.344874
C	-2.017654	-0.218504	-1.330043
C	-0.925609	-2.667727	-0.611878
C	-1.850024	-1.216885	-2.277835
C	-1.306418	-2.442041	-1.930456
C	-0.760525	-5.017941	-0.728340
C	-2.108672	-5.346342	-0.795915
C	0.207933	-5.922054	-1.136851
C	-2.479516	-6.591319	-1.278619
C	-0.177196	-7.167136	-1.610698
C	-1.519522	-7.506011	-1.687730
H	0.687768	4.857884	0.067858
H	1.573777	2.378565	1.670797
H	0.716651	3.512706	-1.941796
H	2.413310	3.761494	-2.338669
H	1.795520	2.129871	-2.108219
H	3.804220	2.899081	1.029346
H	3.736358	1.843399	-0.383203
H	4.223858	3.528663	-0.556203
H	2.000338	4.766183	2.648299
H	3.214615	7.551778	-0.100196
H	4.533743	6.402625	-0.146875
H	2.947726	5.943452	-0.769673
H	4.858150	6.649379	2.437569
H	3.539855	7.800958	2.504285
H	3.476553	6.340767	3.491702
H	-2.514331	1.379512	0.657457
H	-0.796072	-1.880677	1.367824
H	-2.431687	0.739717	-1.613476
H	-2.141362	-1.037435	-3.303965
H	-1.175901	-3.212865	-2.678953
H	-2.861543	-4.641864	-0.466095
H	1.253275	-5.649924	-1.073533
H	-3.529154	-6.849395	-1.326272
H	0.579780	-7.873486	-1.924685
H	-1.816242	-8.477299	-2.059403

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	C11	1.347909
O1	C15	1.422526
O2	C11	1.201713
O3	C23	1.366929
O3	C20	1.359944
N4	C17	1.148514
C5	C6	1.494951
C5	C9	1.509454
C5	C7	1.523050
C5	C8	1.509207
C6	C10	1.486798
C6	H29	1.087768
C6	C7	1.510052
C7	H30	1.084573
C7	C11	1.472812
C8	H32	1.092006
C8	H33	1.091428
C8	H31	1.086749
C9	H36	1.091749
C9	H34	1.088875
C9	H35	1.091134
C10	H37	1.086151
C10	C12	1.333408
C12	C13	1.497835
C12	C14	1.498441
C13	H38	1.092922
C13	H39	1.092821
C13	H40	1.088346
C14	H42	1.092788
C14	H41	1.092771
C14	H43	1.089137
C15	C17	1.464603
C15	H44	1.094057
C15	C16	1.508941
C16	C18	1.388766
C16	C19	1.388330
C18	H45	1.083483
C18	C20	1.386239
C19	C21	1.386786
C19	H46	1.081640
C20	C22	1.390898
C21	H47	1.081676
C21	C22	1.384625
C22	H48	1.082336
C23	C25	1.386439
C23	C24	1.389213
C24	C26	1.385820
C24	H49	1.082536
C25	H50	1.082037
C25	C27	1.386753
C26	C28	1.387668
C26	H51	1.081949
C27	C28	1.386582
C27	H52	1.081911
C28	H53	1.081473

Total SCF energy

	Value	Units
Total Energy	-1210.08329456	Eh
Nuclear Repulsion	2391.96906300	Eh
Electronic Energy	-3602.05235756	Eh
One Electron Energy	-6394.93810473	Eh
Two Electron Energy	2792.88574717	Eh
Potential Energy	-2414.85206872	Eh
Kinetic Energy	1204.76877416	Eh
Virial Ratio	2.00441124
Dispersion correction	-0.025133265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.71530	-25.67669	1.03861
y	30.48723	-30.29213	0.19510
z	-6.33027	4.85309	-1.47718
μ [Debye]			4.61658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08329456	Eh
Final Single Point Energy	-1210.10842783
Nuclear Repulsion	2391.969063	Eh
Dispersion correction	-0.025133265	Eh

Report data

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