Cyphenothrin_RR_CONF92_gas

Title:	Cyphenothrin_RR_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420616
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_CONF92_gas
O	-1.091741	1.767616	0.152184
O	-1.540470	2.281010	-1.975296
O	-1.060738	-3.260126	-0.646122
N	-2.876401	1.376470	2.903732
C	1.501830	3.403600	-0.385512
C	1.736476	1.929592	-0.234312
C	0.706902	2.421770	-1.228509
C	0.849015	4.153166	0.751173
C	2.515236	4.237788	-1.131521
C	2.947799	1.242266	-0.727060
C	-0.741325	2.168293	-1.090146
C	3.770651	0.487883	0.004554
C	3.615161	0.246723	1.475304
C	4.942444	-0.205615	-0.622641
C	-2.437073	1.366432	0.326790
C	-2.702212	-0.011971	-0.237568
C	-2.666309	1.376845	1.774607
C	-1.724583	-0.993687	-0.135155
C	-3.920626	-0.284894	-0.834686
C	-1.977414	-2.258538	-0.646755
C	-4.165280	-1.557877	-1.329409
C	-3.203109	-2.545744	-1.238388
C	-0.003446	-3.234768	0.220957
C	1.274407	-3.295529	-0.311411
C	-0.199893	-3.211870	1.595590
C	2.366140	-3.351998	0.542083
C	0.899881	-3.255277	2.437670
C	2.184334	-3.330321	1.916548
H	1.313675	1.511786	0.671773
H	0.997792	2.397625	-2.273250
H	0.187991	3.533661	1.352350
H	1.618129	4.549022	1.416620
H	0.271467	5.001417	0.378824
H	2.055011	5.151545	-1.510901
H	3.331681	4.525176	-0.466935
H	2.954381	3.713692	-1.979161
H	3.165171	1.347428	-1.786078
H	4.552920	0.451919	1.996737
H	2.845570	0.859258	1.939304
H	3.366833	-0.799299	1.670200
H	5.004272	-0.024088	-1.694837
H	5.882880	0.119099	-0.170876
H	4.881771	-1.286523	-0.469712
H	-3.123846	2.086093	-0.131511
H	-0.770417	-0.769353	0.324077
H	-4.671791	0.488941	-0.924718
H	-5.114258	-1.780239	-1.797931
H	-3.385396	-3.537776	-1.629629
H	1.405884	-3.308797	-1.384989
H	-1.201647	-3.166596	2.003573
H	3.363815	-3.408063	0.126691
H	0.749179	-3.239067	3.508670
H	3.037949	-3.375960	2.579641

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	1.414692
O1	C11	1.351561
O2	C11	1.197843
O3	C23	1.367602
O3	C20	1.357746
N4	C17	1.148504
C5	C6	1.500207
C5	C9	1.509765
C5	C7	1.518731
C5	C8	1.509990
C6	H29	1.083657
C6	C10	1.477336
C6	C7	1.513502
C7	C11	1.476738
C7	H30	1.084751
C8	H31	1.087269
C8	H33	1.091666
C8	H32	1.091356
C9	H35	1.091260
C9	H34	1.091187
C9	H36	1.089045
C10	C12	1.334705
C10	H37	1.086199
C12	C14	1.499137
C12	C13	1.498480
C13	H40	1.092618
C13	H38	1.092424
C13	H39	1.087550
C14	H42	1.092680
C14	H41	1.089210
C14	H43	1.093357
C15	C16	1.512876
C15	C17	1.465889
C15	H44	1.095267
C16	C18	1.389249
C16	C19	1.384041
C18	H45	1.082429
C18	C20	1.387626
C19	C21	1.387477
C19	H46	1.082208
C20	C22	1.390987
C21	H47	1.081442
C21	C22	1.382005
C22	H48	1.081862
C23	C25	1.388788
C23	C24	1.385646
C24	H49	1.081680
C24	C26	1.386911
C25	C27	1.385816
C25	H50	1.082595
C26	H51	1.082150
C26	C28	1.386606
C27	C28	1.388171
C27	H52	1.081672
C28	H53	1.081866

Total SCF energy

	Value	Units
Total Energy	-1210.07967977	Eh
Nuclear Repulsion	2584.24707377	Eh
Electronic Energy	-3794.32675353	Eh
One Electron Energy	-6779.25855520	Eh
Two Electron Energy	2984.93180166	Eh
Potential Energy	-2414.85845240	Eh
Kinetic Energy	1204.77877263	Eh
Virial Ratio	2.00439990
Dispersion correction	-0.028695680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.59465	-29.43472	1.15994
y	11.07051	-11.29100	-0.22049
z	0.76513	-1.19094	-0.42580
μ [Debye]			3.19031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07967977	Eh
Final Single Point Energy	-1210.10837545
Nuclear Repulsion	2584.24707377	Eh
Dispersion correction	-0.028695680	Eh

Report data

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