Cyphenothrin_RR_CONF45_water

Title:	Cyphenothrin_RR_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458900
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_CONF45_water
O	-1.163667	1.839770	0.186629
O	-1.282890	1.781195	-2.039050
O	-1.300090	-3.251026	0.383279
N	-3.207972	1.890938	2.757553
C	1.455135	3.383143	-0.256506
C	1.716874	1.966943	0.153471
C	0.809949	2.247143	-1.036239
C	0.637995	4.262254	0.659541
C	2.513068	4.158960	-1.004852
C	3.011398	1.298496	-0.075965
C	-0.627099	1.944201	-1.037632
C	3.622026	0.440185	0.748695
C	3.073472	-0.036992	2.057994
C	4.964536	-0.127547	0.397455
C	-2.537428	1.493314	0.262451
C	-2.788741	0.049947	-0.109133
C	-2.901848	1.725570	1.661244
C	-1.910759	-0.930445	0.330964
C	-3.893457	-0.282093	-0.880658
C	-2.134471	-2.248175	-0.038137
C	-4.121113	-1.609830	-1.210621
C	-3.237256	-2.597702	-0.803155
C	0.051378	-3.146299	0.169581
C	0.597646	-2.413074	-0.877350
C	0.868552	-3.866330	1.031595
C	1.975575	-2.405027	-1.050084
C	2.241342	-3.858935	0.836822
C	2.802445	-3.129913	-0.203497
H	1.192006	1.667557	1.053053
H	1.245472	2.076430	-2.014508
H	1.311567	4.855127	1.280854
H	0.021885	4.959910	0.089064
H	-0.011123	3.707363	1.332832
H	3.258416	4.551599	-0.310657
H	3.033285	3.563529	-1.753351
H	2.062753	5.008979	-1.520334
H	3.515507	1.542368	-1.006426
H	2.161909	0.468134	2.369589
H	2.858533	-1.108186	2.008887
H	3.811718	0.090219	2.852997
H	5.725950	0.216828	1.102419
H	4.962151	-1.218347	0.458426
H	5.283980	0.155246	-0.605344
H	-3.152466	2.155759	-0.355166
H	-1.054778	-0.676687	0.945360
H	-4.568596	0.491079	-1.224246
H	-4.980270	-1.876893	-1.810867
H	-3.400032	-3.632011	-1.077356
H	-0.030124	-1.855422	-1.560309
H	0.429982	-4.433155	1.843097
H	2.399948	-1.832082	-1.864156
H	2.874662	-4.424358	1.507778
H	3.873834	-3.125593	-0.351021

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	1.418802
O1	C11	1.340756
O2	C11	1.208086
O3	C20	1.370946
O3	C23	1.372261
N4	C17	1.150196
C5	C6	1.497401
C5	C9	1.510343
C5	C7	1.521428
C5	C8	1.509866
C6	C10	1.474874
C6	H29	1.083682
C6	C7	1.521984
C7	C11	1.468633
C7	H30	1.084359
C8	H33	1.087464
C8	H32	1.091677
C8	H31	1.091434
C9	H35	1.088767
C9	H36	1.091347
C9	H34	1.091612
C10	C12	1.337770
C10	H37	1.085982
C12	C13	1.497623
C12	C14	1.499341
C13	H40	1.092346
C13	H39	1.093648
C13	H38	1.087746
C14	H42	1.092505
C14	H43	1.089781
C14	H41	1.093307
C15	C16	1.511470
C15	C17	1.464024
C15	H44	1.094786
C16	C18	1.387698
C16	C19	1.387768
C18	H45	1.083780
C18	C20	1.386613
C19	C21	1.386935
C19	H46	1.082433
C20	C22	1.386923
C21	C22	1.386767
C21	H47	1.081558
C22	H48	1.082348
C23	C25	1.388987
C23	C24	1.389997
C24	H49	1.082360
C24	C26	1.388737
C25	C27	1.386558
C25	H50	1.082668
C26	H51	1.082161
C26	C28	1.387762
C27	H52	1.082118
C27	C28	1.388731
C28	H53	1.081507

Solvation input


CPCM Dielectric	-0.03773509Eh
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	-1210.09162114	Eh
Nuclear Repulsion	2609.26720509	Eh
Electronic Energy	-3819.35882622	Eh
One Electron Energy	-6829.71289248	Eh
Two Electron Energy	3010.35406626	Eh
Potential Energy	-2414.79597343	Eh
Kinetic Energy	1204.70435230	Eh
Virial Ratio	2.00447186
Dispersion correction	-0.030423704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.56398	-29.15545	1.40853
y	10.66827	-10.52096	0.14731
z	0.46985	-1.34055	-0.87070
μ [Debye]			4.22564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09162114	Eh
Final Single Point Energy	-1210.12204484
CPCM Dielectric	-0.03773509	Eh
Nuclear Repulsion	2609.26720509	Eh
Dispersion correction	-0.030423704	Eh

Report data

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