Cyphenothrin_RR_CONF312_gas

Title:	Cyphenothrin_RR_CONF312_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458426
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_CONF312_gas
O	0.152118	1.137075	-0.340093
O	1.753915	0.954874	1.220308
O	-2.897052	-4.069967	0.081596
N	0.928308	-0.807182	-2.948312
C	0.966087	3.916947	1.869554
C	2.161497	3.915233	0.969563
C	0.939456	3.113293	0.578476
C	1.058224	3.227943	3.208523
C	0.084703	5.142319	1.889724
C	2.545259	5.090454	0.151034
C	1.026252	1.643191	0.561731
C	3.556348	5.917147	0.420566
C	4.442241	5.780833	1.621184
C	3.883033	7.067295	-0.483200
C	0.116107	-0.261359	-0.521494
C	-1.282703	-0.806001	-0.324102
C	0.574743	-0.550503	-1.885958
C	-1.420763	-2.181958	-0.195619
C	-2.394812	0.019963	-0.301423
C	-2.685810	-2.737597	-0.067496
C	-3.651825	-0.547698	-0.142255
C	-3.807465	-1.917111	-0.034275
C	-2.045496	-4.979193	-0.483429
C	-1.605446	-4.861347	-1.796227
C	-1.679263	-6.070755	0.289070
C	-0.783075	-5.843547	-2.325371
C	-0.867710	-7.053030	-0.258244
C	-0.411674	-6.941759	-1.562965
H	2.984266	3.302191	1.325345
H	0.324127	3.531700	-0.210553
H	0.082349	2.855548	3.525395
H	1.752770	2.392160	3.211789
H	1.394324	3.944185	3.960271
H	-0.008236	5.610856	0.910987
H	-0.918175	4.890186	2.237940
H	0.496082	5.890832	2.568807
H	1.954227	5.279190	-0.740319
H	4.413198	6.693177	2.222680
H	4.165105	4.952318	2.270073
H	5.484411	5.640092	1.322218
H	4.900027	6.982117	-0.874018
H	3.204162	7.128846	-1.332785
H	3.835892	8.016764	0.055875
H	0.803680	-0.754696	0.173597
H	-0.543093	-2.818060	-0.204387
H	-2.293861	1.090306	-0.404862
H	-4.526095	0.088887	-0.116808
H	-4.788159	-2.360054	0.077277
H	-1.897809	-4.013463	-2.402482
H	-2.035540	-6.147694	1.307973
H	-0.435867	-5.748054	-3.345551
H	-0.585584	-7.905936	0.344741
H	0.227162	-7.705684	-1.984633

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	1.354086
O1	C15	1.410610
O2	C11	1.198748
O3	C20	1.357226
O3	C23	1.367879
N4	C17	1.148690
C5	C7	1.521003
C5	C8	1.508660
C5	C6	1.496326
C5	C9	1.509563
C6	C7	1.513090
C6	H29	1.085979
C6	C10	1.482703
C7	C11	1.472757
C7	H30	1.084556
C8	H33	1.091371
C8	H32	1.086710
C8	H31	1.091521
C9	H34	1.089078
C9	H35	1.091141
C9	H36	1.091173
C10	C12	1.333555
C10	H37	1.086025
C12	C13	1.498290
C12	C14	1.498785
C13	H38	1.093166
C13	H40	1.093301
C13	H39	1.088255
C14	H43	1.092847
C14	H41	1.092827
C14	H42	1.089242
C15	C16	1.514024
C15	H44	1.095121
C15	C17	1.468235
C16	C18	1.388822
C16	C19	1.385466
C18	H45	1.083978
C18	C20	1.387622
C19	H46	1.080058
C19	C21	1.388400
C20	C22	1.390112
C21	H47	1.081774
C21	C22	1.382453
C22	H48	1.081852
C23	C24	1.389594
C23	C25	1.386502
C24	C26	1.386003
C24	H49	1.082556
C25	C27	1.386735
C25	H50	1.082135
C26	H51	1.081869
C26	C28	1.387541
C27	H52	1.081959
C27	C28	1.386595
C28	H53	1.081433

Total SCF energy

	Value	Units
Total Energy	-1210.08228262	Eh
Nuclear Repulsion	2381.78736546	Eh
Electronic Energy	-3591.86964808	Eh
One Electron Energy	-6374.51179784	Eh
Two Electron Energy	2782.64214975	Eh
Potential Energy	-2414.84850842	Eh
Kinetic Energy	1204.76622580	Eh
Virial Ratio	2.00441252
Dispersion correction	-0.024146287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.87507	-17.28751	-0.41244
y	38.32724	-37.38458	0.94266
z	12.89694	-11.91501	0.98193
μ [Debye]			3.61517

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08228262	Eh
Final Single Point Energy	-1210.10642891
Nuclear Repulsion	2381.78736546	Eh
Dispersion correction	-0.024146287	Eh

Report data

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