Cyphenothrin_RR_CONF93_water

Title:	Cyphenothrin_RR_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413429
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_CONF93_water
O	-1.009122	1.612999	0.303568
O	0.483728	0.708299	-1.100491
O	-1.849637	-3.825533	-0.509313
N	-3.998156	2.838234	-0.365019
C	2.487124	1.170231	1.252810
C	2.595826	2.316261	0.311032
C	1.224901	1.915492	0.829475
C	2.761590	-0.227033	0.752978
C	2.882692	1.369028	2.696172
C	3.174632	3.623145	0.717187
C	0.248572	1.338442	-0.097861
C	2.687745	4.818803	0.375676
C	1.459649	5.004906	-0.461277
C	3.341865	6.086178	0.832670
C	-2.081521	1.065951	-0.462393
C	-2.492460	-0.271574	0.099479
C	-3.154480	2.057528	-0.392362
C	-2.009201	-1.421669	-0.509359
C	-3.269494	-0.355584	1.249551
C	-2.287255	-2.658824	0.056673
C	-3.566998	-1.600159	1.781523
C	-3.068765	-2.755515	1.197929
C	-0.572645	-3.900107	-1.012618
C	-0.393562	-4.655296	-2.162449
C	0.509048	-3.300146	-0.379006
C	0.883844	-4.813642	-2.681404
C	1.778648	-3.459990	-0.915432
C	1.973281	-4.213631	-2.065399
H	2.768848	2.029628	-0.724050
H	0.797923	2.559663	1.589060
H	2.613075	-0.338715	-0.318158
H	3.800689	-0.486404	0.964469
H	2.132169	-0.958390	1.263896
H	3.958388	1.229444	2.819050
H	2.630686	2.362181	3.067423
H	2.380850	0.639209	3.333644
H	4.074745	3.584504	1.324783
H	1.652479	5.710715	-1.272356
H	1.093421	4.081645	-0.905644
H	0.650102	5.435824	0.134149
H	4.211093	5.897930	1.462253
H	3.663894	6.690550	-0.018925
H	2.639963	6.702960	1.399804
H	-1.805871	0.969692	-1.516277
H	-1.419113	-1.349320	-1.414269
H	-3.647815	0.538640	1.729124
H	-4.179615	-1.673798	2.669752
H	-3.287029	-3.726606	1.623313
H	-1.246213	-5.116931	-2.643934
H	0.374814	-2.718877	0.524721
H	1.022376	-5.403523	-3.577843
H	2.622081	-2.995090	-0.421411
H	2.966778	-4.334584	-2.475654

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	1.348451
O1	C15	1.426884
O2	C11	1.207330
O3	C23	1.374622
O3	C20	1.368598
N4	C17	1.149799
C5	C7	1.525724
C5	C9	1.509731
C5	C8	1.509142
C5	C6	1.487329
C6	H29	1.087883
C6	C10	1.485908
C6	C7	1.519485
C7	H30	1.083622
C7	C11	1.464977
C8	H31	1.087135
C8	H33	1.091829
C8	H32	1.091663
C9	H34	1.091652
C9	H36	1.091262
C9	H35	1.089811
C10	H37	1.086678
C10	C12	1.335398
C12	C13	1.497780
C12	C14	1.497650
C13	H38	1.092336
C13	H39	1.088116
C13	H40	1.093430
C14	H41	1.089665
C14	H43	1.093036
C14	H42	1.092786
C15	C16	1.507828
C15	H44	1.093581
C15	C17	1.462659
C16	C19	1.390505
C16	C18	1.388143
C18	H45	1.082728
C18	C20	1.388618
C19	H46	1.082937
C19	C21	1.385810
C20	C22	1.386569
C21	C22	1.386963
C21	H47	1.081514
C22	H48	1.082409
C23	C25	1.389776
C23	C24	1.387261
C24	C26	1.387859
C24	H49	1.082566
C25	H50	1.082873
C25	C27	1.387511
C26	H51	1.082014
C26	C28	1.387930
C27	H52	1.082390
C27	C28	1.388626
C28	H53	1.081654

Solvation input


CPCM Dielectric	-0.03319419Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09196902	Eh
Nuclear Repulsion	2521.70802353	Eh
Electronic Energy	-3731.79999255	Eh
One Electron Energy	-6654.68716093	Eh
Two Electron Energy	2922.88716838	Eh
Potential Energy	-2414.79098820	Eh
Kinetic Energy	1204.69901919	Eh
Virial Ratio	2.00447660
Dispersion correction	-0.027619583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.64528	-26.92966	1.71562
y	18.08259	-18.49412	-0.41153
z	8.38532	-7.45394	0.93139
μ [Debye]			5.07098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09196902	Eh
Final Single Point Energy	-1210.1195886
CPCM Dielectric	-0.03319419	Eh
Nuclear Repulsion	2521.70802353	Eh
Dispersion correction	-0.027619583	Eh

Report data

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