Cyphenothrin_RR_CONF29_gas

Title:	Cyphenothrin_RR_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458419
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_CONF29_gas
O	-0.889961	1.028655	1.096197
O	-0.592164	2.297819	-0.729881
O	-1.671175	-3.072570	-1.732161
N	-3.367996	1.354020	3.275458
C	2.265682	0.911810	-0.483942
C	2.338007	2.368539	-0.177828
C	1.297404	1.522267	0.522835
C	1.775163	0.468601	-1.840021
C	3.296576	-0.019726	0.105672
C	3.464181	2.953622	0.595621
C	-0.126536	1.690946	0.194100
C	3.368665	3.985851	1.434794
C	2.083401	4.699423	1.720956
C	4.568332	4.514515	2.160920
C	-2.288100	1.053294	0.913553
C	-2.809534	-0.199919	0.233342
C	-2.878975	1.211997	2.245893
C	-1.939833	-1.079859	-0.392023
C	-4.179665	-0.424425	0.200066
C	-2.451315	-2.191986	-1.051257
C	-4.674572	-1.535418	-0.462043
C	-3.818465	-2.426087	-1.085776
C	-0.354675	-3.248034	-1.417251
C	0.065828	-3.490649	-0.115021
C	0.556852	-3.245112	-2.462686
C	1.409517	-3.726204	0.130557
C	1.896614	-3.493008	-2.204319
C	2.329931	-3.729049	-0.908518
H	1.922360	3.009361	-0.952010
H	1.491895	1.264174	1.557435
H	1.056459	1.156407	-2.280199
H	2.620960	0.393405	-2.526009
H	1.315535	-0.520460	-1.786533
H	3.614925	0.284230	1.102741
H	2.894966	-1.031858	0.174189
H	4.184205	-0.059461	-0.529375
H	4.443079	2.511446	0.434199
H	1.840738	4.651728	2.785484
H	2.170933	5.759728	1.472041
H	1.238326	4.298822	1.165551
H	4.428919	4.451275	3.242939
H	5.475943	3.968284	1.907260
H	4.734909	5.569479	1.930407
H	-2.576998	1.924092	0.313443
H	-0.872007	-0.913636	-0.370294
H	-4.861470	0.255856	0.695006
H	-5.740813	-1.715211	-0.485269
H	-4.198825	-3.297592	-1.601434
H	-0.647850	-3.502558	0.698866
H	0.210695	-3.057571	-3.470570
H	1.736115	-3.918259	1.144061
H	2.604049	-3.494047	-3.022882
H	3.375821	-3.919122	-0.709074

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	1.410234
O1	C11	1.354705
O2	C11	1.199519
O3	C20	1.359293
O3	C23	1.364965
N4	C17	1.148615
C5	C9	1.509353
C5	C8	1.508640
C5	C6	1.490301
C5	C7	1.524408
C6	H29	1.087554
C6	C10	1.486208
C6	C7	1.513261
C7	C11	1.471096
C7	H30	1.083898
C8	H33	1.091953
C8	H32	1.091607
C8	H31	1.087828
C9	H36	1.092130
C9	H35	1.091053
C9	H34	1.089900
C10	C12	1.333728
C10	H37	1.086194
C12	C13	1.497657
C12	C14	1.498648
C13	H38	1.092877
C13	H39	1.092642
C13	H40	1.087708
C14	H43	1.092627
C14	H42	1.089252
C14	H41	1.092795
C15	C17	1.466100
C15	H44	1.096304
C15	C16	1.518263
C16	C19	1.388801
C16	C18	1.386274
C18	C20	1.390334
C18	H45	1.080905
C19	H46	1.082869
C19	C21	1.384784
C20	C22	1.387478
C21	H47	1.081543
C21	C22	1.383927
C22	H48	1.081711
C23	C25	1.387020
C23	C24	1.389780
C24	H49	1.082539
C24	C26	1.386108
C25	H50	1.082047
C25	C27	1.386783
C26	H51	1.082008
C26	C28	1.388109
C27	H52	1.081901
C27	C28	1.386571
C28	H53	1.081569

Total SCF energy

	Value	Units
Total Energy	-1210.08186613	Eh
Nuclear Repulsion	2557.06993148	Eh
Electronic Energy	-3767.15179761	Eh
One Electron Energy	-6724.78464649	Eh
Two Electron Energy	2957.63284889	Eh
Potential Energy	-2414.84169163	Eh
Kinetic Energy	1204.75982550	Eh
Virial Ratio	2.00441751
Dispersion correction	-0.029187597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.54794	-29.24810	1.29984
y	13.45861	-13.95959	-0.50098
z	0.88336	-1.59619	-0.71283
μ [Debye]			3.97749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08186613	Eh
Final Single Point Energy	-1210.11105373
Nuclear Repulsion	2557.06993148	Eh
Dispersion correction	-0.029187597	Eh

Report data

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