Cyphenothrin_RR_CONF535_gas

Title:	Cyphenothrin_RR_CONF535_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458506
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_CONF535_gas
O	-1.082638	1.539051	-0.223604
O	-1.622536	3.694395	-0.489093
O	-1.472029	-3.620141	0.052571
N	-3.006621	1.352285	2.520410
C	1.658304	2.834900	0.563741
C	1.701144	1.995192	-0.680546
C	0.665877	3.082908	-0.559628
C	1.208914	2.202016	1.857872
C	2.708538	3.900955	0.756268
C	2.776401	2.130118	-1.693899
C	-0.784477	2.839996	-0.421516
C	3.847418	1.340749	-1.784160
C	4.122726	0.213496	-0.835406
C	4.863832	1.525784	-2.869424
C	-2.446285	1.195717	-0.031173
C	-2.643079	-0.203710	-0.551621
C	-2.761817	1.293220	1.399483
C	-1.961034	-1.258019	0.043710
C	-3.463976	-0.422656	-1.645659
C	-2.091817	-2.535608	-0.478603
C	-3.602905	-1.709901	-2.147510
C	-2.916707	-2.764477	-1.576089
C	-0.316706	-3.463751	0.769163
C	-0.263526	-4.005835	2.042906
C	0.790868	-2.829956	0.220028
C	0.912710	-3.916856	2.773152
C	1.956641	-2.740490	0.963608
C	2.023299	-3.281781	2.239984
H	1.318350	0.987709	-0.550647
H	0.850986	3.993164	-1.120578
H	2.077477	1.838481	2.410020
H	0.696253	2.926216	2.493421
H	0.542122	1.355016	1.712767
H	2.348090	4.677195	1.432898
H	3.611813	3.469078	1.191169
H	2.996067	4.378894	-0.179333
H	2.664510	2.926534	-2.424121
H	3.405790	0.160803	-0.017689
H	4.114865	-0.746798	-1.358980
H	5.117375	0.315596	-0.394957
H	5.855833	1.716153	-2.452625
H	4.951303	0.625378	-3.482835
H	4.611465	2.354768	-3.529337
H	-3.099562	1.892688	-0.563671
H	-1.336373	-1.081158	0.910841
H	-3.990585	0.402139	-2.108261
H	-4.243754	-1.889837	-2.999950
H	-3.012953	-3.768334	-1.967999
H	-1.136779	-4.496354	2.452193
H	0.744356	-2.414482	-0.778866
H	0.955309	-4.342657	3.766707
H	2.822233	-2.251598	0.536055
H	2.937820	-3.212112	2.813050

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	1.419310
O1	C11	1.349269
O2	C11	1.198711
O3	C23	1.368478
O3	C20	1.357385
N4	C17	1.148867
C5	C8	1.509062
C5	C9	1.508818
C5	C6	1.501731
C5	C7	1.519334
C6	C10	1.483667
C6	H29	1.085554
C6	C7	1.506494
C7	H30	1.085125
C7	C11	1.477027
C8	H31	1.091525
C8	H32	1.091425
C8	H33	1.087693
C9	H34	1.091008
C9	H35	1.091587
C9	H36	1.089242
C10	H37	1.086288
C10	C12	1.333540
C12	C14	1.498377
C12	C13	1.498876
C13	H38	1.088777
C13	H40	1.092587
C13	H39	1.093781
C14	H43	1.089215
C14	H41	1.092716
C14	H42	1.093003
C15	C17	1.468279
C15	H44	1.093661
C15	C16	1.505985
C16	C19	1.385182
C16	C18	1.389666
C18	H45	1.083235
C18	C20	1.386416
C19	H46	1.082407
C19	C21	1.388580
C20	C22	1.391869
C21	C22	1.381854
C21	H47	1.081535
C22	H48	1.081936
C23	C25	1.389232
C23	C24	1.385317
C24	H49	1.081987
C24	C26	1.387338
C25	H50	1.082853
C25	C27	1.385620
C26	C28	1.386000
C26	H51	1.081791
C27	C28	1.388011
C27	H52	1.082158
C28	H53	1.081484

Total SCF energy

	Value	Units
Total Energy	-1210.07965891	Eh
Nuclear Repulsion	2547.43046753	Eh
Electronic Energy	-3757.51012644	Eh
One Electron Energy	-6705.44261643	Eh
Two Electron Energy	2947.93248999	Eh
Potential Energy	-2414.85734761	Eh
Kinetic Energy	1204.77768870	Eh
Virial Ratio	2.00440079
Dispersion correction	-0.027854289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.57152	-32.10382	1.46770
y	9.26209	-10.10875	-0.84666
z	-3.99234	2.94956	-1.04279
μ [Debye]			5.05708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07965891	Eh
Final Single Point Energy	-1210.10751319
Nuclear Repulsion	2547.43046753	Eh
Dispersion correction	-0.027854289	Eh

Report data

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