Cyphenothrin_RR_CONF294_gas

Title:	Cyphenothrin_RR_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458422
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_CONF294_gas
O	0.165791	0.921067	0.672848
O	-0.996782	2.837192	0.615426
O	-1.561195	-3.575798	-1.978013
N	-0.167482	-1.467282	2.943522
C	1.373135	3.731559	-1.236591
C	1.556203	4.301533	0.127332
C	1.307980	2.813323	-0.023269
C	0.124477	4.068507	-2.014088
C	2.587532	3.540628	-2.113843
C	2.877206	4.793895	0.597452
C	0.034299	2.242761	0.443692
C	3.379198	4.628574	1.822047
C	2.668260	3.896026	2.918062
C	4.723017	5.178706	2.193037
C	-0.987252	0.215595	1.120729
C	-1.677854	-0.477038	-0.029234
C	-0.518322	-0.727042	2.138434
C	-1.278292	-1.742589	-0.437789
C	-2.692511	0.191660	-0.702768
C	-1.913498	-2.348090	-1.514567
C	-3.305394	-0.416220	-1.787391
C	-2.927115	-1.684246	-2.193587
C	-1.118301	-4.532332	-1.104527
C	0.021457	-5.241934	-1.448424
C	-1.810945	-4.827262	0.062643
C	0.469599	-6.256815	-0.615928
C	-1.345814	-5.835920	0.890655
C	-0.206610	-6.554303	0.557091
H	0.694343	4.848216	0.503538
H	2.166596	2.165520	0.108487
H	-0.730418	4.275841	-1.375641
H	0.305293	4.955716	-2.623617
H	-0.147394	3.255520	-2.689763
H	2.405508	2.760585	-2.854462
H	2.818639	4.460966	-2.654124
H	3.473623	3.259265	-1.545340
H	3.461288	5.358530	-0.123917
H	3.233395	3.013412	3.227840
H	2.576464	4.529883	3.803196
H	1.668071	3.573116	2.639302
H	5.199545	5.696097	1.361392
H	4.643991	5.881354	3.026012
H	5.393793	4.381284	2.522289
H	-1.687609	0.903519	1.603603
H	-0.486305	-2.262965	0.087733
H	-2.997227	1.179774	-0.384829
H	-4.098326	0.097286	-2.314235
H	-3.412980	-2.168920	-3.030087
H	0.546696	-4.999937	-2.362806
H	-2.704507	-4.275635	0.324954
H	1.358667	-6.811188	-0.885261
H	-1.881911	-6.062022	1.802512
H	0.150692	-7.340485	1.207966

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	1.424007
O1	C11	1.347842
O2	C11	1.202484
O3	C23	1.368974
O3	C20	1.358737
N4	C17	1.148569
C5	C8	1.509034
C5	C9	1.510227
C5	C7	1.523008
C5	C6	1.489520
C6	H29	1.087748
C6	C10	1.486096
C6	C7	1.516267
C7	H30	1.083619
C7	C11	1.471685
C8	H32	1.091494
C8	H31	1.086944
C8	H33	1.091512
C9	H34	1.090925
C9	H36	1.089733
C9	H35	1.091941
C10	H37	1.086433
C10	C12	1.333777
C12	C13	1.497768
C12	C14	1.498709
C13	H39	1.092549
C13	H40	1.087362
C13	H38	1.092862
C14	H41	1.089223
C14	H42	1.092615
C14	H43	1.092808
C15	C16	1.509664
C15	C17	1.464303
C15	H44	1.094032
C16	C19	1.389365
C16	C18	1.388591
C18	H45	1.083609
C18	C20	1.389089
C19	H46	1.081807
C19	C21	1.386200
C20	C22	1.388948
C21	H47	1.081663
C21	C22	1.384189
C22	H48	1.081992
C23	C24	1.385947
C23	C25	1.388894
C24	C26	1.387034
C24	H49	1.081912
C25	C27	1.385403
C25	H50	1.082383
C26	H51	1.081809
C26	C28	1.386265
C27	C28	1.387489
C27	H52	1.081668
C28	H53	1.081381

Total SCF energy

	Value	Units
Total Energy	-1210.08352154	Eh
Nuclear Repulsion	2442.34054852	Eh
Electronic Energy	-3652.42407006	Eh
One Electron Energy	-6495.85444786	Eh
Two Electron Energy	2843.43037781	Eh
Potential Energy	-2414.85082907	Eh
Kinetic Energy	1204.76730753	Eh
Virial Ratio	2.00441265
Dispersion correction	-0.025394404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.70639	-20.42046	0.28593
y	28.72389	-28.15542	0.56847
z	-0.66377	-0.16913	-0.83290
μ [Debye]			2.66421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08352154	Eh
Final Single Point Energy	-1210.10891595
Nuclear Repulsion	2442.34054852	Eh
Dispersion correction	-0.025394404	Eh

Report data

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