Cyphenothrin_RR_CONF182_gas

Title:	Cyphenothrin_RR_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458378
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_CONF182_gas
O	-0.864235	1.847382	-0.563157
O	0.844551	0.408646	-0.438756
O	-1.966420	-3.795448	0.392074
N	-3.637569	2.082235	-2.345078
C	1.529842	2.324464	2.002293
C	2.493619	2.520782	0.880849
C	1.010973	2.567356	0.590809
C	1.404009	0.958503	2.632215
C	1.295184	3.455924	2.974053
C	3.316567	3.752626	0.759796
C	0.374500	1.482428	-0.175174
C	3.599717	4.384169	-0.380300
C	3.109159	3.929110	-1.720479
C	4.453302	5.616113	-0.399915
C	-1.639643	0.844243	-1.203520
C	-2.134332	-0.187866	-0.218065
C	-2.756532	1.551891	-1.834118
C	-1.808227	-1.520559	-0.409354
C	-2.880047	0.208943	0.884375
C	-2.221254	-2.467889	0.519865
C	-3.295546	-0.745590	1.797663
C	-2.965106	-2.079933	1.626262
C	-0.859216	-4.243433	-0.272689
C	-1.025456	-5.348434	-1.094375
C	0.395982	-3.672434	-0.100673
C	0.072462	-5.888069	-1.746111
C	1.482429	-4.215647	-0.768909
C	1.328959	-5.322168	-1.591487
H	2.973835	1.606287	0.539688
H	0.576556	3.547038	0.427210
H	1.635464	0.151185	1.941326
H	2.093271	0.878927	3.474757
H	0.395061	0.793945	3.015059
H	1.356573	4.434202	2.497792
H	0.308057	3.369583	3.430580
H	2.033457	3.431099	3.778231
H	3.736904	4.143724	1.682073
H	2.478060	4.691838	-2.183828
H	3.949838	3.770669	-2.400148
H	2.541576	3.002715	-1.676993
H	3.914203	6.457898	-0.841661
H	4.774978	5.910209	0.598275
H	5.346623	5.465256	-1.010604
H	-1.062595	0.354782	-1.995161
H	-1.218840	-1.812110	-1.269057
H	-3.137516	1.250397	1.028633
H	-3.879710	-0.449258	2.658438
H	-3.281825	-2.826781	2.342086
H	-2.010245	-5.780781	-1.213038
H	0.529979	-2.808775	0.538131
H	-0.060175	-6.751456	-2.384471
H	2.458149	-3.766705	-0.639638
H	2.182767	-5.740338	-2.106976

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	1.348402
O1	C15	1.420426
O2	C11	1.201429
O3	C23	1.366931
O3	C20	1.357823
N4	C17	1.148291
C5	C7	1.523322
C5	C8	1.509465
C5	C6	1.491658
C5	C9	1.509829
C6	H29	1.087796
C6	C7	1.511467
C6	C10	1.486384
C7	H30	1.084094
C7	C11	1.472717
C8	H31	1.087502
C8	H32	1.091463
C8	H33	1.091616
C9	H36	1.091955
C9	H34	1.089780
C9	H35	1.091005
C10	C12	1.333731
C10	H37	1.086387
C12	C13	1.497934
C12	C14	1.498892
C13	H39	1.092609
C13	H38	1.093038
C13	H40	1.087313
C14	H43	1.092576
C14	H41	1.092872
C14	H42	1.089197
C15	H44	1.095104
C15	C17	1.464876
C15	C16	1.510327
C16	C19	1.388856
C16	C18	1.385282
C18	H45	1.082344
C18	C20	1.389775
C19	C21	1.384871
C19	H46	1.082463
C20	C22	1.388503
C21	H47	1.081663
C21	C22	1.385294
C22	H48	1.081895
C23	C25	1.389659
C23	C24	1.387022
C24	C26	1.386142
C24	H49	1.082042
C25	H50	1.082558
C25	C27	1.386357
C26	H51	1.081912
C26	C28	1.386700
C27	C28	1.387291
C27	H52	1.081799
C28	H53	1.081473

Total SCF energy

	Value	Units
Total Energy	-1210.08241058	Eh
Nuclear Repulsion	2493.60068766	Eh
Electronic Energy	-3703.68309824	Eh
One Electron Energy	-6598.12153044	Eh
Two Electron Energy	2894.43843220	Eh
Potential Energy	-2414.85220068	Eh
Kinetic Energy	1204.76979010	Eh
Virial Ratio	2.00440966
Dispersion correction	-0.026486523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.96752	-25.62665	1.34087
y	21.69013	-21.71892	-0.02878
z	9.52778	-8.65093	0.87685
μ [Debye]			4.07293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08241058	Eh
Final Single Point Energy	-1210.10889711
Nuclear Repulsion	2493.60068766	Eh
Dispersion correction	-0.026486523	Eh

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