Cyphenothrin_RR_CONF199_gas

Title:	Cyphenothrin_RR_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458386
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_CONF199_gas
O	-1.183419	1.698288	1.321015
O	-0.938881	2.555284	-0.730271
O	-0.306935	-3.125290	0.209388
N	-3.763419	0.618935	3.097480
C	2.098396	2.205895	0.093531
C	1.711293	3.652340	0.065491
C	0.862072	2.685704	0.844596
C	1.953222	1.383554	-1.163341
C	3.255300	1.775463	0.961351
C	2.472850	4.701529	0.791970
C	-0.484370	2.337296	0.358567
C	3.636763	5.211859	0.388346
C	4.336522	4.774179	-0.862511
C	4.330843	6.287210	1.167468
C	-2.430175	1.158404	0.915811
C	-2.251802	-0.086818	0.078211
C	-3.159606	0.859397	2.150510
C	-1.386886	-1.079845	0.512364
C	-2.941876	-0.227374	-1.115729
C	-1.203750	-2.218603	-0.259987
C	-2.760713	-1.373330	-1.872406
C	-1.892630	-2.370781	-1.458814
C	-0.326758	-4.404974	-0.276953
C	-1.410837	-5.237244	-0.032458
C	0.775404	-4.862840	-0.979977
C	-1.385514	-6.539125	-0.505770
C	0.792640	-6.171125	-1.442214
C	-0.287002	-7.009778	-1.212353
H	1.254542	3.972359	-0.868156
H	0.963744	2.694926	1.924751
H	1.164446	1.743076	-1.819724
H	2.888940	1.408608	-1.725622
H	1.741110	0.339187	-0.926303
H	4.198505	1.893625	0.424232
H	3.328774	2.358948	1.877727
H	3.158603	0.723642	1.235111
H	2.027630	5.086670	1.704968
H	5.345661	4.418595	-0.639677
H	3.809396	3.980820	-1.389018
H	4.450827	5.614233	-1.552446
H	5.330619	5.967144	1.471521
H	4.462766	7.187846	0.562743
H	3.779363	6.564880	2.064932
H	-3.011472	1.897027	0.353837
H	-0.845919	-0.982111	1.445670
H	-3.602153	0.557232	-1.460699
H	-3.288652	-1.488547	-2.809418
H	-1.751844	-3.250676	-2.071800
H	-2.262145	-4.869058	0.525974
H	1.611701	-4.199176	-1.156185
H	-2.227981	-7.190901	-0.316255
H	1.653538	-6.531756	-1.989355
H	-0.272020	-8.027670	-1.577599

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	1.417768
O1	C11	1.350299
O2	C11	1.199861
O3	C20	1.358923
O3	C23	1.369128
N4	C17	1.148549
C5	C6	1.497611
C5	C9	1.508910
C5	C7	1.524078
C5	C8	1.508989
C6	H29	1.087534
C6	C10	1.486115
C6	C7	1.504183
C7	H30	1.084969
C7	C11	1.473268
C8	H33	1.091733
C8	H32	1.091950
C8	H31	1.087319
C9	H35	1.088852
C9	H34	1.091831
C9	H36	1.091156
C10	H37	1.086333
C10	C12	1.333433
C12	C13	1.498623
C12	C14	1.498385
C13	H40	1.093054
C13	H38	1.092912
C13	H39	1.088343
C14	H42	1.092813
C14	H43	1.089345
C14	H41	1.092906
C15	C17	1.464908
C15	C16	1.511280
C15	H44	1.095119
C16	C18	1.386604
C16	C19	1.386164
C18	H45	1.083170
C18	C20	1.388105
C19	C21	1.385134
C19	H46	1.081932
C20	C22	1.391007
C21	C22	1.385473
C21	H47	1.081659
C22	H48	1.081567
C23	C24	1.388409
C23	C25	1.385152
C24	C26	1.385482
C24	H49	1.082651
C25	C27	1.387649
C25	H50	1.082078
C26	H51	1.081887
C26	C28	1.388345
C27	H52	1.081926
C27	C28	1.386291
C28	H53	1.081542

Total SCF energy

	Value	Units
Total Energy	-1210.08204903	Eh
Nuclear Repulsion	2444.78157123	Eh
Electronic Energy	-3654.86362026	Eh
One Electron Energy	-6500.57349082	Eh
Two Electron Energy	2845.70987056	Eh
Potential Energy	-2414.85945992	Eh
Kinetic Energy	1204.77741089	Eh
Virial Ratio	2.00440300
Dispersion correction	-0.026188488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.11261	-30.74903	1.36358
y	19.15453	-19.54696	-0.39243
z	-7.21480	5.92650	-1.28830
μ [Debye]			4.87141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08204903	Eh
Final Single Point Energy	-1210.10823752
Nuclear Repulsion	2444.78157123	Eh
Dispersion correction	-0.026188488	Eh

Report data

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