Cyphenothrin_RR_CONF399_gas

Title:	Cyphenothrin_RR_CONF399_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420727
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_CONF399_gas
O	-1.239287	2.065608	0.421273
O	0.340729	1.651301	-1.106246
O	-0.488911	-3.319097	-1.344493
N	-4.521899	1.734210	0.480228
C	2.165492	2.701322	1.255308
C	2.064494	3.721258	0.164383
C	0.801088	3.124818	0.726364
C	2.720067	1.334709	0.937094
C	2.483878	3.161058	2.656958
C	2.343260	5.165196	0.381573
C	-0.005725	2.212746	-0.103267
C	3.558751	5.695283	0.520099
C	4.817659	4.883888	0.487797
C	3.751076	7.168656	0.711833
C	-2.081209	1.117237	-0.219004
C	-1.733996	-0.292307	0.195249
C	-3.444887	1.469464	0.182221
C	-1.296287	-1.199321	-0.755659
C	-1.827998	-0.665971	1.530439
C	-0.953770	-2.488693	-0.372548
C	-1.473600	-1.951180	1.902790
C	-1.032822	-2.868373	0.960818
C	-0.842238	-4.638115	-1.349691
C	-2.123501	-5.066927	-1.025288
C	0.123413	-5.547815	-1.754941
C	-2.425765	-6.417636	-1.102006
C	-0.197053	-6.893719	-1.837932
C	-1.468826	-7.336549	-1.506709
H	2.315694	3.344172	-0.824324
H	0.224261	3.742913	1.406181
H	3.800267	1.333752	1.095437
H	2.293108	0.577190	1.596588
H	2.536215	1.026188	-0.088977
H	3.563735	3.243643	2.794527
H	2.052335	4.134086	2.885834
H	2.110020	2.443146	3.388718
H	1.484017	5.829342	0.403198
H	4.633260	3.819073	0.359803
H	5.465387	5.210748	-0.329438
H	5.390522	5.020003	1.408354
H	4.271680	7.377395	1.649612
H	4.366230	7.591689	-0.086047
H	2.804575	7.707283	0.725902
H	-2.015567	1.211853	-1.307617
H	-1.202808	-0.910887	-1.794865
H	-2.176573	0.038600	2.274723
H	-1.537680	-2.247522	2.941089
H	-0.753489	-3.869047	1.263979
H	-2.882522	-4.357322	-0.722226
H	1.114385	-5.195014	-2.008507
H	-3.423871	-6.750211	-0.849314
H	0.557499	-7.600135	-2.157596
H	-1.713958	-8.388043	-1.567361

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	1.348505
O1	C15	1.420632
O2	C11	1.200507
O3	C23	1.365531
O3	C20	1.360273
N4	C17	1.148413
C5	C6	1.496859
C5	C8	1.508789
C5	C9	1.509089
C5	C7	1.523394
C6	C10	1.486553
C6	H29	1.087583
C6	C7	1.505908
C7	H30	1.084860
C7	C11	1.473469
C8	H31	1.091744
C8	H32	1.091358
C8	H33	1.087110
C9	H34	1.091713
C9	H36	1.091165
C9	H35	1.088759
C10	C12	1.333267
C10	H37	1.086212
C12	C14	1.498192
C12	C13	1.498084
C13	H38	1.088217
C13	H39	1.092823
C13	H40	1.092760
C14	H41	1.092717
C14	H43	1.089119
C14	H42	1.092696
C15	C16	1.509628
C15	H44	1.094687
C15	C17	1.464467
C16	C19	1.389674
C16	C18	1.385096
C18	H45	1.082535
C18	C20	1.388010
C19	C21	1.384198
C19	H46	1.082536
C20	C22	1.388622
C21	H47	1.081661
C21	C22	1.386665
C22	H48	1.082258
C23	C25	1.387178
C23	C24	1.389515
C24	C26	1.386241
C24	H49	1.082358
C25	C27	1.386017
C25	H50	1.082030
C26	H51	1.081977
C26	C28	1.387054
C27	C28	1.386800
C27	H52	1.081923
C28	H53	1.081392

Total SCF energy

	Value	Units
Total Energy	-1210.08260242	Eh
Nuclear Repulsion	2412.17719514	Eh
Electronic Energy	-3622.25979757	Eh
One Electron Energy	-6435.31872539	Eh
Two Electron Energy	2813.05892783	Eh
Potential Energy	-2414.86628143	Eh
Kinetic Energy	1204.78367900	Eh
Virial Ratio	2.00439824
Dispersion correction	-0.025598759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.48027	-29.91474	1.56554
y	22.10456	-22.55215	-0.44759
z	10.54124	-9.96882	0.57242
μ [Debye]			4.38702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08260242	Eh
Final Single Point Energy	-1210.10820118
Nuclear Repulsion	2412.17719514	Eh
Dispersion correction	-0.025598759	Eh

Report data

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