Cyphenothrin_RR_CONF16_gas

Title:	Cyphenothrin_RR_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458370
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_CONF16_gas
O	-1.110112	1.189894	1.217460
O	-0.754546	2.340938	-0.670611
O	-1.475808	-3.114638	-1.402415
N	-3.752662	0.786144	3.179248
C	2.050779	0.893017	-0.331667
C	2.176981	2.362778	-0.062067
C	1.099835	1.573160	0.642984
C	1.564321	0.451849	-1.690412
C	3.039474	-0.070610	0.278432
C	3.282114	2.937640	0.731117
C	-0.315706	1.775797	0.290809
C	4.096933	3.928170	0.362130
C	4.039527	4.629715	-0.960851
C	5.166892	4.426725	1.287203
C	-2.487487	1.131216	0.918785
C	-2.836893	-0.004169	-0.025144
C	-3.174734	0.938945	2.198604
C	-1.944009	-1.043887	-0.239907
C	-4.078461	0.000553	-0.641382
C	-2.303008	-2.083743	-1.088950
C	-4.428224	-1.049505	-1.475631
C	-3.549883	-2.093658	-1.702271
C	-0.366874	-3.386218	-0.651496
C	0.854915	-3.446579	-1.304282
C	-0.456687	-3.658556	0.707830
C	1.995427	-3.785412	-0.590687
C	0.692297	-3.981263	1.412305
C	1.920645	-4.046979	0.768898
H	1.797279	2.988203	-0.862846
H	1.269289	1.331371	1.686692
H	0.884652	1.162047	-2.155340
H	2.419471	0.326795	-2.357257
H	1.054369	-0.511572	-1.627001
H	3.933566	-0.139020	-0.343835
H	3.359318	0.222599	1.277345
H	2.603316	-1.068541	0.349404
H	3.434046	2.508531	1.717304
H	3.865542	5.699768	-0.824613
H	4.994392	4.535625	-1.483801
H	3.266432	4.249659	-1.624585
H	6.156352	4.332519	0.832765
H	5.027720	5.487342	1.510997
H	5.179033	3.885184	2.232226
H	-2.834159	2.076767	0.487020
H	-0.977903	-1.045564	0.246228
H	-4.772285	0.814208	-0.470886
H	-5.396633	-1.054602	-1.957265
H	-3.815587	-2.912369	-2.357576
H	0.904200	-3.239796	-2.365400
H	-1.414698	-3.621831	1.210777
H	2.947141	-3.838130	-1.102653
H	0.622658	-4.191647	2.471196
H	2.812107	-4.306880	1.323381

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	1.353900
O1	C15	1.410607
O2	C11	1.198455
O3	C23	1.366517
O3	C20	1.358405
N4	C17	1.148482
C5	C6	1.499603
C5	C9	1.509409
C5	C8	1.509125
C5	C7	1.522115
C6	C10	1.476796
C6	H29	1.084701
C6	C7	1.510244
C7	H30	1.084667
C7	C11	1.472700
C8	H33	1.091903
C8	H32	1.091605
C8	H31	1.087423
C9	H36	1.091392
C9	H35	1.089082
C9	H34	1.091465
C10	H37	1.086178
C10	C12	1.334628
C12	C13	1.498579
C12	C14	1.499710
C13	H39	1.092747
C13	H40	1.087502
C13	H38	1.092632
C14	H41	1.092895
C14	H43	1.089258
C14	H42	1.092868
C15	H44	1.095751
C15	C17	1.465337
C15	C16	1.517295
C16	C18	1.387220
C16	C19	1.386096
C18	H45	1.081522
C18	C20	1.389624
C19	H46	1.082818
C19	C21	1.385975
C20	C22	1.389589
C21	C22	1.383150
C21	H47	1.081579
C22	H48	1.081809
C23	C24	1.386557
C23	C25	1.389245
C24	H49	1.082201
C24	C26	1.387369
C25	H50	1.082631
C25	C27	1.385853
C26	H51	1.081965
C26	C28	1.386536
C27	H52	1.081832
C27	C28	1.388211
C28	H53	1.081529

Total SCF energy

	Value	Units
Total Energy	-1210.08252917	Eh
Nuclear Repulsion	2548.42544200	Eh
Electronic Energy	-3758.50797117	Eh
One Electron Energy	-6707.53238985	Eh
Two Electron Energy	2949.02441868	Eh
Potential Energy	-2414.84779148	Eh
Kinetic Energy	1204.76526231	Eh
Virial Ratio	2.00441353
Dispersion correction	-0.028497902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.68346	-33.21163	1.47183
y	13.59226	-13.88628	-0.29402
z	-4.71408	3.89118	-0.82290
μ [Debye]			4.35079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08252917	Eh
Final Single Point Energy	-1210.11102707
Nuclear Repulsion	2548.425442	Eh
Dispersion correction	-0.028497902	Eh

Report data

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