Cyphenothrin_RR_CONF186_gas

Title:	Cyphenothrin_RR_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420801
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_CONF186_gas
O	-1.091338	1.866086	-0.634516
O	0.689188	0.513208	-0.705595
O	-1.958116	-3.792957	0.428033
N	-3.955095	2.022952	-2.273431
C	1.636736	2.409453	1.623200
C	2.354613	2.767963	0.360708
C	0.851078	2.663128	0.343180
C	1.777211	1.010052	2.170714
C	1.467843	3.457314	2.696187
C	2.992472	4.092275	0.138545
C	0.195623	1.557453	-0.376694
C	4.132381	4.493739	0.702102
C	4.915742	3.653761	1.663839
C	4.726643	5.834559	0.394441
C	-1.873719	0.839673	-1.227650
C	-2.282828	-0.198333	-0.210345
C	-3.038523	1.515580	-1.803471
C	-1.915364	-1.520720	-0.406430
C	-2.989018	0.182616	0.922395
C	-2.255038	-2.474161	0.545752
C	-3.327302	-0.778485	1.861183
C	-2.961287	-2.101688	1.683137
C	-1.005259	-4.219279	-0.456939
C	-1.373946	-5.175254	-1.389907
C	0.302834	-3.757219	-0.392094
C	-0.421238	-5.678527	-2.263488
C	1.242209	-4.259604	-1.278553
C	0.886183	-5.220240	-2.214830
H	2.851419	1.929150	-0.121649
H	0.297846	3.596009	0.329827
H	0.869252	0.697769	2.689936
H	1.993984	0.272557	1.401996
H	2.593641	0.984683	2.895340
H	1.339820	4.457814	2.286079
H	0.599021	3.230737	3.316286
H	2.343473	3.482283	3.347722
H	2.496249	4.760899	-0.559048
H	4.448172	2.692473	1.867453
H	5.919846	3.461583	1.277497
H	5.046243	4.174460	2.615755
H	4.109114	6.409051	-0.294647
H	4.855432	6.425370	1.304690
H	5.718888	5.730228	-0.051186
H	-1.327592	0.360842	-2.047098
H	-1.355785	-1.795763	-1.290910
H	-3.276584	1.215470	1.070887
H	-3.881059	-0.495502	2.746301
H	-3.221195	-2.853231	2.416845
H	-2.397824	-5.523624	-1.422136
H	0.584380	-3.008509	0.337432
H	-0.707532	-6.427907	-2.989385
H	2.260427	-3.897149	-1.232681
H	1.625457	-5.610263	-2.901242

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	1.348330
O1	C15	1.420370
O2	C11	1.200929
O3	C20	1.356924
O3	C23	1.368526
N4	C17	1.148213
C5	C9	1.509251
C5	C6	1.495915
C5	C8	1.509247
C5	C7	1.523175
C6	H29	1.087700
C6	C7	1.507287
C6	C10	1.486615
C7	H30	1.084671
C7	C11	1.473213
C8	H32	1.087114
C8	H31	1.091559
C8	H33	1.091918
C9	H34	1.088843
C9	H36	1.091718
C9	H35	1.091197
C10	C12	1.333478
C10	H37	1.086246
C12	C14	1.498533
C12	C13	1.498051
C13	H39	1.092894
C13	H40	1.092841
C13	H38	1.088189
C14	H43	1.092712
C14	H41	1.089140
C14	H42	1.092793
C15	C16	1.509879
C15	H44	1.095002
C15	C17	1.464646
C16	C19	1.388138
C16	C18	1.386429
C18	C20	1.389633
C18	H45	1.082166
C19	C21	1.385451
C19	H46	1.082373
C20	C22	1.389665
C21	H47	1.081739
C21	C22	1.384389
C22	H48	1.081987
C23	C24	1.385730
C23	C25	1.388817
C24	H49	1.082001
C24	C26	1.387112
C25	H50	1.082609
C25	C27	1.385866
C26	H51	1.081879
C26	C28	1.386270
C27	C28	1.387873
C27	H52	1.081779
C28	H53	1.081575

Total SCF energy

	Value	Units
Total Energy	-1210.08264702	Eh
Nuclear Repulsion	2470.47759855	Eh
Electronic Energy	-3680.56024556	Eh
One Electron Energy	-6551.92541130	Eh
Two Electron Energy	2871.36516573	Eh
Potential Energy	-2414.86013597	Eh
Kinetic Energy	1204.77748896	Eh
Virial Ratio	2.00440343
Dispersion correction	-0.026316973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.30354	-30.72845	1.57509
y	21.55102	-21.67586	-0.12484
z	15.43243	-14.43988	0.99255
μ [Debye]			4.74278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08264702	Eh
Final Single Point Energy	-1210.10896399
Nuclear Repulsion	2470.47759855	Eh
Dispersion correction	-0.026316973	Eh

Report data

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