Cyphenothrin_RR_CONF316_gas

Title:	Cyphenothrin_RR_CONF316_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420752
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_CONF316_gas
O	-0.826408	1.820314	-0.215484
O	0.549760	0.513120	-1.394560
O	-1.309813	-3.912853	-0.091914
N	-4.078695	2.302657	-0.031748
C	1.470028	3.879322	-0.337396
C	1.374446	3.234244	1.002766
C	1.470483	2.361646	-0.237769
C	0.275766	4.627806	-0.879836
C	2.786140	4.482391	-0.769876
C	2.486324	3.253385	1.986109
C	0.386575	1.472258	-0.690603
C	2.676150	2.340092	2.939346
C	1.796506	1.140935	3.118499
C	3.803603	2.460183	3.918891
C	-1.902274	0.941802	-0.519474
C	-1.834922	-0.314236	0.315048
C	-3.117181	1.710980	-0.241289
C	-1.630100	-1.531824	-0.312113
C	-1.916270	-0.235026	1.699739
C	-1.487134	-2.682318	0.453625
C	-1.785704	-1.390133	2.452297
C	-1.563187	-2.611944	1.837841
C	-0.593476	-4.081991	-1.243962
C	-1.030315	-5.077500	-2.106139
C	0.551231	-3.349428	-1.533479
C	-0.313095	-5.346014	-3.261015
C	1.251218	-3.622272	-2.698874
C	0.827528	-4.618194	-3.565799
H	0.381259	3.268227	1.441461
H	2.436830	1.904584	-0.416021
H	-0.672358	4.268049	-0.488759
H	0.357180	5.682455	-0.610916
H	0.237324	4.570461	-1.969106
H	2.885133	5.502318	-0.392817
H	3.645118	3.912788	-0.415988
H	2.846111	4.525989	-1.858339
H	3.170800	4.095032	1.936701
H	1.336131	1.145700	4.109914
H	0.997611	1.075169	2.382544
H	2.381109	0.219866	3.055103
H	4.419704	3.337931	3.728164
H	3.428367	2.529595	4.942950
H	4.450587	1.580169	3.883855
H	-1.902588	0.683580	-1.583351
H	-1.557176	-1.577156	-1.390964
H	-2.084500	0.716509	2.188173
H	-1.849817	-1.340728	3.530880
H	-1.450399	-3.515045	2.422926
H	-1.922949	-5.638790	-1.863280
H	0.896170	-2.566524	-0.870650
H	-0.654822	-6.125754	-3.928671
H	2.138293	-3.045943	-2.925004
H	1.382199	-4.825617	-4.470696

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	C11	1.348410
O1	C15	1.421858
O2	C11	1.200887
O3	C20	1.357672
O3	C23	1.367099
N4	C17	1.148259
C5	C6	1.490401
C5	C9	1.510921
C5	C7	1.520943
C5	C8	1.510209
C6	C10	1.484454
C6	C7	1.519729
C6	H29	1.086291
C7	C11	1.473406
C7	H30	1.083746
C8	H33	1.091456
C8	H32	1.091435
C8	H31	1.086879
C9	H36	1.090985
C9	H34	1.091890
C9	H35	1.089737
C10	C12	1.333716
C10	H37	1.085964
C12	C14	1.498359
C12	C13	1.497948
C13	H40	1.092771
C13	H38	1.093102
C13	H39	1.088204
C14	H42	1.092848
C14	H41	1.089219
C14	H43	1.092813
C15	C16	1.509501
C15	C17	1.464589
C15	H44	1.094766
C16	C19	1.389338
C16	C18	1.384848
C18	C20	1.389399
C18	H45	1.082263
C19	H46	1.082722
C19	C21	1.384797
C20	C22	1.388089
C21	H47	1.081616
C21	C22	1.385602
C22	H48	1.081960
C23	C24	1.387521
C23	C25	1.389540
C24	H49	1.082045
C24	C26	1.385728
C25	H50	1.082249
C25	C27	1.386568
C26	H51	1.081913
C26	C28	1.386952
C27	H52	1.081754
C27	C28	1.386699
C28	H53	1.081445

Total SCF energy

	Value	Units
Total Energy	-1210.07959834	Eh
Nuclear Repulsion	2520.74220939	Eh
Electronic Energy	-3730.82180773	Eh
One Electron Energy	-6652.35757044	Eh
Two Electron Energy	2921.53576272	Eh
Potential Energy	-2414.85508629	Eh
Kinetic Energy	1204.77548796	Eh
Virial Ratio	2.00440257
Dispersion correction	-0.027505039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.26037	-22.80768	1.45269
y	19.61112	-19.65647	-0.04536
z	9.84379	-9.52943	0.31437
μ [Debye]			3.77967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07959834	Eh
Final Single Point Energy	-1210.10710338
Nuclear Repulsion	2520.74220939	Eh
Dispersion correction	-0.027505039	Eh

Report data

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