Cyphenothrin_RR_CONF447_gas

Title:	Cyphenothrin_RR_CONF447_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420701
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_CONF447_gas
O	-0.542497	1.309498	1.178616
O	-0.695254	2.722558	-0.551173
O	-0.442801	-3.789172	-0.171524
N	-2.874361	-0.047594	3.082747
C	2.401157	2.978010	-0.121807
C	1.710226	4.138653	0.521029
C	1.250658	2.738109	0.845701
C	2.230161	2.752877	-1.603493
C	3.763630	2.579085	0.389963
C	2.348793	4.960831	1.580941
C	-0.075839	2.292720	0.384626
C	3.151933	5.999627	1.348884
C	3.524158	6.455276	-0.029361
C	3.741239	6.798993	2.470419
C	-1.807097	0.753728	0.836023
C	-1.653762	-0.379277	-0.148600
C	-2.397027	0.304978	2.099418
C	-1.162100	-1.606375	0.277153
C	-1.967183	-0.178037	-1.485457
C	-0.982982	-2.631293	-0.637694
C	-1.788805	-1.213408	-2.391037
C	-1.297988	-2.440650	-1.979002
C	-0.892160	-4.990024	-0.643701
C	0.057545	-5.959077	-0.930238
C	-2.247132	-5.265203	-0.779197
C	-0.353730	-7.214847	-1.349640
C	-2.643360	-6.522335	-1.207632
C	-1.702756	-7.501088	-1.495049
H	1.031557	4.673380	-0.138826
H	1.542774	2.341532	1.812040
H	2.331620	1.695254	-1.854070
H	1.269344	3.095377	-1.979036
H	3.011064	3.292898	-2.142924
H	4.539818	3.179928	-0.088070
H	3.863929	2.718958	1.465323
H	3.966182	1.530845	0.164674
H	2.126093	4.696987	2.610814
H	3.107164	5.824758	-0.812430
H	3.182001	7.478447	-0.204736
H	4.609879	6.467421	-0.152637
H	3.432567	7.845754	2.411256
H	3.443494	6.417427	3.446287
H	4.833171	6.793282	2.424849
H	-2.462650	1.522289	0.415404
H	-0.921437	-1.782485	1.318773
H	-2.335209	0.782441	-1.819588
H	-2.027684	-1.060586	-3.434871
H	-1.156627	-3.240174	-2.694652
H	1.108025	-5.726656	-0.815000
H	-2.986955	-4.510811	-0.543655
H	0.388467	-7.970715	-1.569562
H	-3.698692	-6.738885	-1.307904
H	-2.020008	-8.481186	-1.824091

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	1.347188
O1	C15	1.423188
O2	C11	1.201730
O3	C23	1.366353
O3	C20	1.360071
N4	C17	1.148517
C5	C6	1.495900
C5	C9	1.509100
C5	C7	1.522259
C5	C8	1.508416
C6	C10	1.485651
C6	H29	1.087168
C6	C7	1.509350
C7	H30	1.084627
C7	C11	1.473281
C8	H33	1.091979
C8	H31	1.091627
C8	H32	1.086972
C9	H35	1.089047
C9	H34	1.091786
C9	H36	1.091141
C10	H37	1.086208
C10	C12	1.333410
C12	C13	1.498575
C12	C14	1.498035
C13	H39	1.093026
C13	H40	1.092765
C13	H38	1.088409
C14	H42	1.089295
C14	H43	1.092897
C14	H41	1.092926
C15	C17	1.464773
C15	H44	1.094238
C15	C16	1.508872
C16	C18	1.388800
C16	C19	1.387774
C18	H45	1.083469
C18	C20	1.385455
C19	C21	1.387043
C19	H46	1.081483
C20	C22	1.390928
C21	H47	1.081669
C21	C22	1.384484
C22	H48	1.082301
C23	C24	1.386761
C23	C25	1.389256
C24	H49	1.082039
C24	C26	1.386363
C25	C27	1.385978
C25	H50	1.082555
C26	C28	1.386704
C26	H51	1.081924
C27	C28	1.387552
C27	H52	1.081977
C28	H53	1.081439

Total SCF energy

	Value	Units
Total Energy	-1210.08339662	Eh
Nuclear Repulsion	2393.72541975	Eh
Electronic Energy	-3603.80881637	Eh
One Electron Energy	-6398.47843270	Eh
Two Electron Energy	2794.66961633	Eh
Potential Energy	-2414.85667305	Eh
Kinetic Energy	1204.77327643	Eh
Virial Ratio	2.00440757
Dispersion correction	-0.024975334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.15899	-27.05885	1.10014
y	29.16143	-29.00312	0.15830
z	-4.74147	3.39710	-1.34437
μ [Debye]			4.43375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08339662	Eh
Final Single Point Energy	-1210.10837195
Nuclear Repulsion	2393.72541975	Eh
Dispersion correction	-0.024975334	Eh

Report data

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