Cyphenothrin_RR_CONF458_gas

Title:	Cyphenothrin_RR_CONF458_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458487
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_CONF458_gas
O	-0.982906	1.801343	0.421477
O	-1.508332	2.968236	-1.411739
O	-0.725426	-3.292008	-0.807987
N	-2.822216	0.557820	2.873569
C	1.546861	3.578143	0.496812
C	1.841569	2.206402	-0.007202
C	0.731747	3.016761	-0.656199
C	0.940765	3.745363	1.869962
C	2.469350	4.713694	0.119493
C	3.061486	1.876259	-0.787681
C	-0.687249	2.624838	-0.606526
C	3.142985	0.897900	-1.691127
C	1.990683	0.010339	-2.051015
C	4.417039	0.623022	-2.430738
C	-2.276903	1.212764	0.403865
C	-2.293892	0.008662	-0.505857
C	-2.569489	0.847953	1.791464
C	-1.512019	-1.095096	-0.177769
C	-3.022495	0.035995	-1.682293
C	-1.471427	-2.181738	-1.037662
C	-2.973655	-1.059741	-2.534643
C	-2.205884	-2.164457	-2.221316
C	-0.164102	-3.473990	0.429999
C	1.200868	-3.293462	0.579940
C	-0.953787	-3.863481	1.502083
C	1.783926	-3.516335	1.819315
C	-0.361889	-4.076600	2.736867
C	1.005607	-3.904158	2.899360
H	1.485561	1.408960	0.639165
H	0.970534	3.449117	-1.620944
H	0.298227	4.626911	1.909481
H	0.355208	2.887333	2.190152
H	1.736253	3.888139	2.603555
H	1.937639	5.665616	0.157943
H	3.308802	4.776064	0.814979
H	2.877574	4.606253	-0.885184
H	3.949752	2.467919	-0.586906
H	1.716316	0.138397	-3.101070
H	2.262292	-1.041834	-1.933025
H	1.099413	0.189709	-1.453321
H	4.273605	0.729982	-3.508880
H	5.219426	1.295833	-2.130780
H	4.757187	-0.401817	-2.263279
H	-3.029902	1.937450	0.079769
H	-0.945317	-1.101533	0.745402
H	-3.608221	0.907051	-1.942423
H	-3.538947	-1.049082	-3.456708
H	-2.165889	-3.019345	-2.883422
H	1.797927	-2.986789	-0.269028
H	-2.019515	-3.998560	1.369019
H	2.850354	-3.379960	1.939743
H	-0.974249	-4.378735	3.575794
H	1.462072	-4.073992	3.865008

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	1.421676
O1	C11	1.349943
O2	C11	1.200195
O3	C20	1.357191
O3	C23	1.371427
N4	C17	1.148477
C5	C8	1.510250
C5	C9	1.510904
C5	C6	1.490824
C5	C7	1.519538
C6	C10	1.485375
C6	H29	1.086483
C6	C7	1.519731
C7	C11	1.472963
C7	H30	1.083828
C8	H33	1.091487
C8	H31	1.091579
C8	H32	1.087021
C9	H34	1.091032
C9	H35	1.091911
C9	H36	1.089755
C10	C12	1.334183
C10	H37	1.085997
C12	C13	1.498360
C12	C14	1.498598
C13	H40	1.088014
C13	H38	1.092836
C13	H39	1.093051
C14	H41	1.092888
C14	H43	1.092721
C14	H42	1.089254
C15	C16	1.509220
C15	C17	1.464283
C15	H44	1.094173
C16	C19	1.384056
C16	C18	1.391851
C18	H45	1.083253
C18	C20	1.386310
C19	H46	1.081426
C19	C21	1.389073
C20	C22	1.393113
C21	H47	1.081606
C21	C22	1.381319
C22	H48	1.082043
C23	C25	1.387325
C23	C24	1.384997
C24	C26	1.387689
C24	H49	1.082254
C25	H50	1.082464
C25	C27	1.385805
C26	H51	1.081836
C26	C28	1.386609
C27	H52	1.081697
C27	C28	1.387871
C28	H53	1.081517

Total SCF energy

	Value	Units
Total Energy	-1210.07969731	Eh
Nuclear Repulsion	2581.74375739	Eh
Electronic Energy	-3791.82345470	Eh
One Electron Energy	-6774.43242543	Eh
Two Electron Energy	2982.60897073	Eh
Potential Energy	-2414.85381555	Eh
Kinetic Energy	1204.77411823	Eh
Virial Ratio	2.00440380
Dispersion correction	-0.028885360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.71474	-24.60135	1.11339
y	12.33651	-12.51230	-0.17579
z	-4.79778	4.20559	-0.59219
μ [Debye]			3.23640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07969731	Eh
Final Single Point Energy	-1210.10858267
Nuclear Repulsion	2581.74375739	Eh
Dispersion correction	-0.028885360	Eh

Report data

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