Cyphenothrin_RR_CONF116_gas

Title:	Cyphenothrin_RR_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458355
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_CONF116_gas
O	-1.087266	1.958949	-0.551304
O	0.600350	0.491710	-0.570418
O	-2.058407	-3.718887	0.089789
N	-3.923560	2.334710	-2.212907
C	1.431759	2.239088	1.934633
C	2.337246	2.502267	0.768304
C	0.841734	2.582189	0.575608
C	1.333398	0.832503	2.473464
C	1.285549	3.293607	3.004541
C	3.148810	3.732351	0.650038
C	0.157649	1.555465	-0.231578
C	4.476345	3.794674	0.528761
C	5.382300	2.601179	0.514383
C	5.176550	5.113629	0.392674
C	-1.895512	1.009335	-1.234081
C	-2.361357	-0.090989	-0.310535
C	-3.026741	1.767997	-1.772828
C	-1.993761	-1.398940	-0.581157
C	-3.110833	0.215949	0.817594
C	-2.364877	-2.411845	0.294417
C	-3.487914	-0.804166	1.675436
C	-3.113292	-2.114381	1.425538
C	-0.951492	-4.073709	-0.630977
C	0.287959	-3.480308	-0.424654
C	-1.098231	-5.100644	-1.551316
C	1.378463	-3.919683	-1.158797
C	0.004551	-5.538780	-2.268576
C	1.244599	-4.947585	-2.080953
H	2.778209	1.606933	0.343203
H	0.405424	3.572602	0.502471
H	0.347797	0.646597	2.904615
H	1.514984	0.073273	1.716452
H	2.071250	0.692674	3.265484
H	0.349115	3.160275	3.548424
H	2.103269	3.219040	3.723373
H	1.294695	4.307072	2.606305
H	2.601732	4.670717	0.655782
H	6.117745	2.671697	1.319734
H	4.858899	1.655042	0.633492
H	5.948644	2.555898	-0.419397
H	4.481941	5.952484	0.410084
H	5.901083	5.260065	1.197635
H	5.737823	5.164347	-0.543747
H	-1.350554	0.576829	-2.079798
H	-1.400853	-1.618577	-1.459349
H	-3.400972	1.238026	1.024864
H	-4.075244	-0.578533	2.555292
H	-3.398602	-2.911304	2.099453
H	0.404688	-2.675489	0.289843
H	-2.071053	-5.551526	-1.696792
H	2.341249	-3.451423	-1.004055
H	-0.112139	-6.341473	-2.984589
H	2.101132	-5.285197	-2.648358

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	1.347159
O1	C15	1.421694
O2	C11	1.200988
O3	C20	1.357997
O3	C23	1.367722
N4	C17	1.148528
C5	C7	1.520788
C5	C8	1.509468
C5	C6	1.499831
C5	C9	1.509335
C6	C7	1.509992
C6	H29	1.084796
C6	C10	1.478421
C7	H30	1.084727
C7	C11	1.474342
C8	H33	1.091455
C8	H32	1.087415
C8	H31	1.091724
C9	H35	1.091305
C9	H36	1.088938
C9	H34	1.091098
C10	H37	1.086213
C10	C12	1.334519
C12	C14	1.499483
C12	C13	1.498463
C13	H38	1.092905
C13	H39	1.087801
C13	H40	1.093042
C14	H43	1.092925
C14	H41	1.089249
C14	H42	1.092865
C15	H44	1.095115
C15	C17	1.464751
C15	C16	1.510186
C16	C19	1.388741
C16	C18	1.385315
C18	C20	1.389364
C18	H45	1.082128
C19	C21	1.385178
C19	H46	1.082489
C20	C22	1.388540
C21	H47	1.081672
C21	C22	1.385444
C22	H48	1.081966
C23	C25	1.386777
C23	C24	1.389580
C24	H49	1.082527
C24	C26	1.386079
C25	H50	1.082054
C25	C27	1.386562
C26	C28	1.387398
C26	H51	1.081744
C27	H52	1.081946
C27	C28	1.386518
C28	H53	1.081471

Total SCF energy

	Value	Units
Total Energy	-1210.08334154	Eh
Nuclear Repulsion	2481.16198934	Eh
Electronic Energy	-3691.24533088	Eh
One Electron Energy	-6573.21188584	Eh
Two Electron Energy	2881.96655496	Eh
Potential Energy	-2414.85188725	Eh
Kinetic Energy	1204.76854571	Eh
Virial Ratio	2.00441147
Dispersion correction	-0.025816408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.21771	-31.67886	1.53885
y	17.48790	-17.70483	-0.21693
z	14.80025	-13.81855	0.98171
μ [Debye]			4.67225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08334154	Eh
Final Single Point Energy	-1210.10915794
Nuclear Repulsion	2481.16198934	Eh
Dispersion correction	-0.025816408	Eh

Report data

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