Cyphenothrin_RR_CONF102_gas

Title:	Cyphenothrin_RR_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420833
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_CONF102_gas
O	-0.799079	0.693630	1.481970
O	-0.889672	2.372057	0.008111
O	-1.929952	-3.223928	-1.704344
N	-2.950874	-0.759055	3.521475
C	2.100589	1.487990	-0.465468
C	2.053650	2.755288	0.335003
C	1.231626	1.565152	0.778927
C	1.472396	1.475755	-1.837295
C	3.315910	0.598057	-0.366586
C	3.179753	3.215364	1.170590
C	-0.238071	1.624582	0.684306
C	3.742674	4.422267	1.093832
C	3.283057	5.472329	0.115537
C	4.886419	4.802994	1.983030
C	-2.211313	0.574175	1.398668
C	-2.639892	-0.139606	0.137994
C	-2.611731	-0.174996	2.592638
C	-2.060270	-1.363524	-0.173050
C	-3.586364	0.427331	-0.697941
C	-2.433359	-2.015954	-1.338655
C	-3.965633	-0.245441	-1.851121
C	-3.391507	-1.459331	-2.179721
C	-0.702705	-3.609362	-1.236718
C	0.437703	-2.878811	-1.544857
C	-0.618303	-4.771591	-0.488170
C	1.670238	-3.324954	-1.096856
C	0.622934	-5.211793	-0.051150
C	1.768479	-4.490265	-0.349049
H	1.466170	3.543018	-0.126129
H	1.602643	1.007159	1.631640
H	1.112198	0.476125	-2.090605
H	0.635963	2.163424	-1.931892
H	2.219055	1.753764	-2.583117
H	3.737078	0.561808	0.636809
H	3.062544	-0.424547	-0.652126
H	4.100413	0.950222	-1.038353
H	3.569458	2.512296	1.900480
H	3.435592	5.156003	-0.917905
H	2.221738	5.701094	0.228222
H	3.827347	6.406380	0.250599
H	4.636149	5.674991	2.592771
H	5.170717	3.995109	2.656268
H	5.766402	5.076846	1.395439
H	-2.688214	1.558904	1.443009
H	-1.327226	-1.803327	0.492044
H	-4.016148	1.391692	-0.461558
H	-4.703761	0.190498	-2.510694
H	-3.674773	-1.982307	-3.083551
H	0.360529	-1.974642	-2.135824
H	-1.518586	-5.325592	-0.257432
H	2.561350	-2.761526	-1.341416
H	0.689998	-6.120676	0.531744
H	2.733803	-4.835349	-0.004589

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	1.419723
O1	C11	1.348210
O2	C11	1.200226
O3	C23	1.368711
O3	C20	1.358804
N4	C17	1.148425
C5	C7	1.519727
C5	C9	1.509557
C5	C8	1.508869
C5	C6	1.499667
C6	H29	1.085493
C6	C10	1.475799
C6	C7	1.513015
C7	H30	1.084495
C7	C11	1.473938
C8	H31	1.092323
C8	H33	1.091347
C8	H32	1.086949
C9	H34	1.088806
C9	H36	1.091209
C9	H35	1.091534
C10	H37	1.085778
C10	C12	1.333937
C12	C14	1.497925
C12	C13	1.506964
C13	H40	1.089470
C13	H38	1.091481
C13	H39	1.091526
C14	H43	1.092990
C14	H42	1.089382
C14	H41	1.093068
C15	C16	1.510782
C15	H44	1.095031
C15	C17	1.465318
C16	C19	1.384202
C16	C18	1.389491
C18	H45	1.083111
C18	C20	1.386901
C19	H46	1.081935
C19	C21	1.387909
C20	C22	1.391139
C21	H47	1.081625
C21	C22	1.382435
C22	H48	1.081967
C23	C25	1.385000
C23	C24	1.388951
C24	H49	1.082922
C24	C26	1.385240
C25	C27	1.387600
C25	H50	1.081973
C26	H51	1.082285
C26	C28	1.388098
C27	H52	1.081819
C27	C28	1.386225
C28	H53	1.081474

Total SCF energy

	Value	Units
Total Energy	-1210.08121032	Eh
Nuclear Repulsion	2519.19135761	Eh
Electronic Energy	-3729.27256793	Eh
One Electron Energy	-6649.19557541	Eh
Two Electron Energy	2919.92300748	Eh
Potential Energy	-2414.85425447	Eh
Kinetic Energy	1204.77304415	Eh
Virial Ratio	2.00440595
Dispersion correction	-0.026964135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.76274	-31.43834	1.32440
y	21.79985	-21.33347	0.46638
z	-5.01552	3.95944	-1.05608
μ [Debye]			4.46581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08121032	Eh
Final Single Point Energy	-1210.10817446
Nuclear Repulsion	2519.19135761	Eh
Dispersion correction	-0.026964135	Eh

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