Cyphenothrin_RR_CONF153_gas

Title:	Cyphenothrin_RR_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458368
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_CONF153_gas
O	-1.372664	1.898143	1.016741
O	-0.542597	2.184346	-1.039880
O	-1.312607	-3.107798	0.612700
N	-4.396754	1.683677	2.351868
C	2.053076	1.282528	0.575668
C	2.144289	2.705674	0.109547
C	0.915984	2.252349	0.860993
C	1.887060	0.197864	-0.460931
C	2.855143	0.834747	1.773596
C	3.057969	3.689712	0.720919
C	-0.366183	2.125996	0.144985
C	3.890990	4.510037	0.076605
C	4.051243	4.568644	-1.412298
C	4.760748	5.468590	0.834187
C	-2.621423	1.562034	0.438641
C	-2.611036	0.178310	-0.171688
C	-3.600201	1.637300	1.525826
C	-1.956475	-0.856581	0.482569
C	-3.246181	-0.050684	-1.380511
C	-1.938896	-2.120103	-0.084051
C	-3.238202	-1.324663	-1.928976
C	-2.586779	-2.364844	-1.289842
C	-0.466701	-3.967244	-0.025683
C	0.334742	-3.579390	-1.092851
C	-0.393041	-5.258810	0.477181
C	1.207422	-4.500111	-1.653787
C	0.489002	-6.164472	-0.089154
C	1.290271	-5.792781	-1.159122
H	1.970771	2.826310	-0.953941
H	0.823279	2.554295	1.898759
H	1.358063	-0.662205	-0.044542
H	1.346084	0.532403	-1.343446
H	2.869254	-0.149239	-0.786364
H	2.413331	-0.059738	2.215583
H	3.876544	0.590371	1.477180
H	2.913624	1.590800	2.555103
H	3.041539	3.749001	1.805225
H	5.089109	4.372616	-1.692346
H	3.429148	3.857222	-1.949846
H	3.812567	5.566996	-1.786744
H	4.558224	6.500819	0.537647
H	4.612540	5.395651	1.910899
H	5.818572	5.287681	0.627687
H	-2.908674	2.294538	-0.323545
H	-1.454668	-0.695451	1.428597
H	-3.739156	0.761116	-1.899399
H	-3.739289	-1.508227	-2.869665
H	-2.579434	-3.356166	-1.723992
H	0.286201	-2.571116	-1.484084
H	-1.022807	-5.542252	1.310090
H	1.831505	-4.196442	-2.483851
H	0.543077	-7.169939	0.306675
H	1.974532	-6.503395	-1.602069

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	1.416534
O1	C11	1.350881
O2	C11	1.199346
O3	C23	1.364455
O3	C20	1.361338
N4	C17	1.148474
C5	C7	1.521493
C5	C6	1.500311
C5	C8	1.509502
C5	C9	1.509586
C6	C7	1.509605
C6	H29	1.084282
C6	C10	1.475438
C7	H30	1.084769
C7	C11	1.473969
C8	H31	1.092216
C8	H33	1.091372
C8	H32	1.087844
C9	H36	1.088940
C9	H35	1.091257
C9	H34	1.091171
C10	H37	1.086050
C10	C12	1.334915
C12	C13	1.498649
C12	C14	1.499744
C13	H38	1.092712
C13	H39	1.087236
C13	H40	1.092649
C14	H41	1.092908
C14	H42	1.089309
C14	H43	1.092869
C15	C17	1.464801
C15	C16	1.512383
C15	H44	1.095446
C16	C18	1.388345
C16	C19	1.384594
C18	H45	1.082932
C18	C20	1.384866
C19	H46	1.082261
C19	C21	1.387047
C20	C22	1.390533
C21	H47	1.081517
C21	C22	1.383770
C22	H48	1.082247
C23	C25	1.387963
C23	C24	1.389816
C24	H49	1.082606
C24	C26	1.387064
C25	C27	1.385265
C25	H50	1.081981
C26	H51	1.081989
C26	C28	1.386562
C27	H52	1.081928
C27	C28	1.387450
C28	H53	1.081382

Total SCF energy

	Value	Units
Total Energy	-1210.08225098	Eh
Nuclear Repulsion	2486.79943493	Eh
Electronic Energy	-3696.88168592	Eh
One Electron Energy	-6584.32219864	Eh
Two Electron Energy	2887.44051272	Eh
Potential Energy	-2414.85841461	Eh
Kinetic Energy	1204.77616363	Eh
Virial Ratio	2.00440421
Dispersion correction	-0.026535525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.05659	-33.46834	1.58825
y	13.08845	-13.52927	-0.44083
z	-4.84168	3.77637	-1.06531
μ [Debye]			4.98851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08225098	Eh
Final Single Point Energy	-1210.10878651
Nuclear Repulsion	2486.79943493	Eh
Dispersion correction	-0.026535525	Eh

Report data

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