Cyphenothrin_RR_CONF649_gas

Title:	Cyphenothrin_RR_CONF649_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420651
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_CONF649_gas
O	-0.901419	1.259794	-0.274230
O	-0.962292	3.295977	0.642911
O	-1.565137	-3.712540	-1.071803
N	-1.967537	0.639338	2.875689
C	1.565035	3.840160	-1.138199
C	2.024018	3.395851	0.207454
C	0.995019	2.564971	-0.539084
C	0.721587	5.086079	-1.254876
C	2.478719	3.625516	-2.321815
C	3.390279	2.860297	0.437427
C	-0.367749	2.469943	0.006766
C	3.697255	1.768695	1.140307
C	2.684955	0.892604	1.813782
C	5.122340	1.334834	1.309906
C	-2.168713	0.975504	0.286173
C	-2.683340	-0.305792	-0.321479
C	-2.046989	0.812871	1.742892
C	-1.837391	-1.404362	-0.416576
C	-4.000588	-0.390040	-0.739018
C	-2.326123	-2.597943	-0.925784
C	-4.475885	-1.589165	-1.254059
C	-3.649816	-2.692476	-1.347334
C	-0.388809	-3.826620	-0.379635
C	0.782309	-3.987356	-1.102008
C	-0.373659	-3.826196	1.009082
C	1.981514	-4.157683	-0.425188
C	0.832022	-3.982875	1.673318
C	2.011960	-4.149632	0.960928
H	1.601954	3.965072	1.033022
H	1.361554	1.646347	-0.982032
H	0.104666	5.264759	-0.378268
H	1.371958	5.952525	-1.387412
H	0.064332	5.033717	-2.124737
H	3.172831	4.461786	-2.426724
H	3.069756	2.714356	-2.231200
H	1.900755	3.558916	-3.244757
H	4.203931	3.437814	0.006975
H	2.944560	0.751469	2.865352
H	1.674536	1.291779	1.780788
H	2.669268	-0.104016	1.363919
H	5.266047	0.313377	0.948829
H	5.816207	1.981565	0.774414
H	5.408108	1.334483	2.364505
H	-2.873413	1.791785	0.099053
H	-0.807683	-1.324252	-0.093683
H	-4.656689	0.467369	-0.661934
H	-5.503927	-1.664010	-1.581705
H	-4.016386	-3.629688	-1.744484
H	0.748506	-3.986331	-2.183578
H	-1.294166	-3.701978	1.565611
H	2.896133	-4.291259	-0.987878
H	0.846144	-3.979215	2.755075
H	2.949075	-4.278409	1.485411

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	1.352118
O1	C15	1.414534
O2	C11	1.200206
O3	C20	1.357478
O3	C23	1.369620
N4	C17	1.148763
C5	C7	1.519857
C5	C9	1.510575
C5	C6	1.489583
C5	C8	1.509083
C6	C7	1.518723
C6	C10	1.485387
C6	H29	1.087986
C7	H30	1.083707
C7	C11	1.471095
C8	H33	1.091505
C8	H31	1.086720
C8	H32	1.091456
C9	H34	1.091854
C9	H35	1.089839
C9	H36	1.091009
C10	C12	1.334117
C10	H37	1.086667
C12	C14	1.499289
C12	C13	1.498618
C13	H40	1.093560
C13	H38	1.092297
C13	H39	1.086911
C14	H41	1.092887
C14	H43	1.092631
C14	H42	1.089249
C15	C17	1.470815
C15	H44	1.094500
C15	C16	1.508576
C16	C19	1.384406
C16	C18	1.389795
C18	H45	1.082116
C18	C20	1.386646
C19	H46	1.082387
C19	C21	1.388912
C20	C22	1.392409
C21	C22	1.381443
C21	H47	1.081584
C22	H48	1.081882
C23	C25	1.388800
C23	C24	1.385343
C24	H49	1.082099
C24	C26	1.387512
C25	C27	1.385433
C25	H50	1.082815
C26	H51	1.082123
C26	C28	1.386474
C27	H52	1.081855
C27	C28	1.388366
C28	H53	1.081596

Total SCF energy

	Value	Units
Total Energy	-1210.08178311	Eh
Nuclear Repulsion	2511.44950368	Eh
Electronic Energy	-3721.53128678	Eh
One Electron Energy	-6633.96495262	Eh
Two Electron Energy	2912.43366584	Eh
Potential Energy	-2414.85001700	Eh
Kinetic Energy	1204.76823389	Eh
Virial Ratio	2.00441043
Dispersion correction	-0.026065937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.41982	-26.66207	0.75774
y	15.96243	-16.34816	-0.38573
z	-3.23862	1.88348	-1.35514
μ [Debye]			4.06637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08178311	Eh
Final Single Point Energy	-1210.10784904
Nuclear Repulsion	2511.44950368	Eh
Dispersion correction	-0.026065937	Eh

Report data

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