Cyphenothrin_RR_CONF421_gas

Title:	Cyphenothrin_RR_CONF421_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458464
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_CONF421_gas
O	-1.255048	1.852680	0.585169
O	-1.564959	2.980041	-1.318854
O	-0.774441	-3.167087	-0.580970
N	-3.345140	0.675576	2.868987
C	1.546842	3.094594	0.686422
C	1.594928	1.735107	0.074348
C	0.639603	2.774414	-0.488091
C	1.000057	3.262750	2.083917
C	2.655640	4.072118	0.368831
C	2.744979	1.264508	-0.739974
C	-0.821046	2.580848	-0.466209
C	2.657145	0.598047	-1.893288
C	1.357255	0.245723	-2.553834
C	3.885531	0.164154	-2.634966
C	-2.553482	1.288316	0.456658
C	-2.489769	0.069287	-0.432406
C	-2.981328	0.947860	1.814400
C	-1.684485	-0.996062	-0.041798
C	-3.149048	0.049545	-1.648901
C	-1.536900	-2.086145	-0.884949
C	-3.008655	-1.057822	-2.476350
C	-2.204329	-2.118815	-2.107082
C	0.136748	-3.071918	0.439928
C	-0.082622	-3.798019	1.598271
C	1.270888	-2.284697	0.297262
C	0.851667	-3.740419	2.622895
C	2.192500	-2.228050	1.330393
C	1.986756	-2.954750	2.494925
H	1.114211	0.961477	0.669026
H	0.945361	3.229227	-1.423197
H	0.517402	4.234667	2.200086
H	0.282167	2.496042	2.361723
H	1.820609	3.217384	2.802139
H	3.493590	3.939494	1.056070
H	3.037389	3.955248	-0.645263
H	2.302026	5.098847	0.474430
H	3.734065	1.470967	-0.339573
H	0.491284	0.370807	-1.907435
H	1.197933	0.860296	-3.443720
H	1.364731	-0.791568	-2.897040
H	4.800974	0.479927	-2.136266
H	3.916950	-0.922852	-2.741463
H	3.895040	0.575124	-3.647469
H	-3.261211	2.017572	0.051161
H	-1.181358	-0.970412	0.917135
H	-3.751626	0.892623	-1.958651
H	-3.519479	-1.084812	-3.429353
H	-2.084345	-2.977073	-2.754979
H	-0.974574	-4.403261	1.692121
H	1.433943	-1.717554	-0.609967
H	0.684026	-4.308211	3.528303
H	3.073871	-1.610499	1.217813
H	2.708975	-2.909338	3.298779

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	1.421602
O1	C11	1.350549
O2	C11	1.199902
O3	C23	1.371698
O3	C20	1.357270
N4	C17	1.148326
C5	C8	1.510047
C5	C6	1.491694
C5	C9	1.511903
C5	C7	1.518249
C6	C10	1.485665
C6	H29	1.087766
C6	C7	1.519586
C7	C11	1.473581
C7	H30	1.083866
C8	H33	1.091424
C8	H31	1.091363
C8	H32	1.086455
C9	H36	1.091039
C9	H35	1.089852
C9	H34	1.091809
C10	H37	1.086847
C10	C12	1.334923
C12	C14	1.499094
C12	C13	1.500056
C13	H39	1.093152
C13	H40	1.092620
C13	H38	1.087834
C14	H43	1.092771
C14	H41	1.089243
C14	H42	1.092662
C15	C16	1.510141
C15	C17	1.463703
C15	H44	1.094131
C16	C18	1.391411
C16	C19	1.383799
C18	H45	1.083212
C18	C20	1.385989
C19	C21	1.389476
C19	H46	1.081585
C20	C22	1.392888
C21	C22	1.381668
C21	H47	1.081612
C22	H48	1.082023
C23	C24	1.384595
C23	C25	1.387928
C24	C26	1.387829
C24	H49	1.081991
C25	C27	1.385618
C25	H50	1.082267
C26	C28	1.386391
C26	H51	1.081783
C27	H52	1.082062
C27	C28	1.388005
C28	H53	1.081593

Total SCF energy

	Value	Units
Total Energy	-1210.07854218	Eh
Nuclear Repulsion	2649.11473709	Eh
Electronic Energy	-3859.19327927	Eh
One Electron Energy	-6908.95395215	Eh
Two Electron Energy	3049.76067287	Eh
Potential Energy	-2414.85202085	Eh
Kinetic Energy	1204.77347867	Eh
Virial Ratio	2.00440337
Dispersion correction	-0.032277056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.23599	-24.85127	1.38472
y	10.00601	-10.15628	-0.15027
z	-6.33191	5.55600	-0.77592
μ [Debye]			4.05262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.07854218	Eh
Final Single Point Energy	-1210.11081924
Nuclear Repulsion	2649.11473709	Eh
Dispersion correction	-0.032277056	Eh

Report data

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