Cyphenothrin_RR_CONF18_gas

Title:	Cyphenothrin_RR_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420803
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF18_gas
O	-1.249745	1.287295	1.210876
O	-0.936037	2.492067	-0.650815
O	-1.389562	-3.076342	-1.336401
N	-3.896252	0.775986	3.143080
C	1.918883	1.145168	-0.312199
C	1.988959	2.615549	-0.037713
C	0.943380	1.793577	0.664683
C	1.447271	0.678224	-1.667271
C	2.936382	0.224020	0.314156
C	3.084192	3.234135	0.754759
C	-0.477697	1.930952	0.303804
C	4.325532	3.431913	0.309777
C	4.778707	3.035564	-1.061781
C	5.368994	4.083140	1.165562
C	-2.618700	1.160726	0.895802
C	-2.898871	0.002123	-0.042581
C	-3.313868	0.946839	2.167929
C	-1.961279	-1.005547	-0.219613
C	-4.122521	-0.047967	-0.691552
C	-2.259372	-2.069851	-1.062021
C	-4.410564	-1.121537	-1.519681
C	-3.488041	-2.134422	-1.708130
C	-0.279656	-3.279440	-0.565005
C	0.957303	-3.260421	-1.190609
C	-0.382609	-3.561001	0.791276
C	2.100617	-3.530499	-0.452451
C	0.767978	-3.815443	1.520411
C	2.011948	-3.801822	0.904293
H	1.587064	3.236900	-0.834873
H	1.121331	1.549609	1.706689
H	0.971465	-0.302003	-1.599551
H	0.744195	1.362251	-2.136491
H	2.306072	0.577704	-2.334423
H	3.817220	0.139738	-0.325308
H	3.274495	0.575476	1.287551
H	2.518987	-0.776624	0.437770
H	2.835555	3.564170	1.759189
H	5.619356	2.339404	-1.007338
H	3.992004	2.567331	-1.649683
H	5.135576	3.907129	-1.615926
H	6.226326	3.420879	1.309439
H	5.753280	4.991277	0.694897
H	4.984021	4.352361	2.148237
H	-3.004246	2.084820	0.450897
H	-1.009038	-0.963635	0.291585
H	-4.850314	0.741512	-0.551648
H	-5.364746	-1.169522	-2.026652
H	-3.705292	-2.971358	-2.358243
H	1.017221	-3.047707	-2.249993
H	-1.352449	-3.584677	1.271742
H	3.064958	-3.520968	-0.942838
H	0.688474	-4.033412	2.577023
H	2.905345	-4.007757	1.477934

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	1.410436
O1	C11	1.353932
O2	C11	1.198425
O3	C20	1.358263
O3	C23	1.366818
N4	C17	1.148600
C5	C9	1.508688
C5	C8	1.508865
C5	C6	1.497422
C5	C7	1.525234
C6	H29	1.087686
C6	C10	1.486673
C6	C7	1.504072
C7	C11	1.472605
C7	H30	1.084879
C8	H31	1.091706
C8	H33	1.092124
C8	H32	1.087371
C9	H35	1.088733
C9	H36	1.091232
C9	H34	1.091739
C10	H37	1.086105
C10	C12	1.333435
C12	C13	1.497876
C12	C14	1.498425
C13	H38	1.092837
C13	H40	1.092729
C13	H39	1.088013
C14	H42	1.092664
C14	H43	1.089190
C14	H41	1.092844
C15	H44	1.095690
C15	C17	1.465371
C15	C16	1.517043
C16	C19	1.385998
C16	C18	1.387738
C18	H45	1.081593
C18	C20	1.389696
C19	H46	1.082836
C19	C21	1.386117
C20	C22	1.389696
C21	C22	1.382931
C21	H47	1.081566
C22	H48	1.081807
C23	C25	1.389019
C23	C24	1.386293
C24	H49	1.082188
C24	C26	1.387439
C25	H50	1.082588
C25	C27	1.385723
C26	H51	1.081907
C26	C28	1.386446
C27	H52	1.081786
C27	C28	1.388254
C28	H53	1.081495

Total SCF energy

	Value	Units
Total Energy	-1210.08155021	Eh
Nuclear Repulsion	2561.86151428	Eh
Electronic Energy	-3771.94306449	Eh
One Electron Energy	-6734.42224303	Eh
Two Electron Energy	2962.47917854	Eh
Potential Energy	-2414.85378988	Eh
Kinetic Energy	1204.77223966	Eh
Virial Ratio	2.00440690
Dispersion correction	-0.029658444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.46827	-34.85278	1.61549
y	10.80061	-11.14763	-0.34702
z	-5.11043	4.30639	-0.80404
μ [Debye]			4.67076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08155021	Eh
Final Single Point Energy	-1210.11120866
Nuclear Repulsion	2561.86151428	Eh
Dispersion correction	-0.029658444	Eh

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