Cyphenothrin_RR_CONF6_water

Title:	Cyphenothrin_RR_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413457
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_CONF6_water
O	-1.448533	1.711335	-1.080990
O	-1.046474	1.365924	1.089473
O	-1.337577	-3.321332	-0.775580
N	-3.976685	3.005981	0.779206
C	1.559520	3.012512	0.409166
C	1.902423	1.559595	0.481952
C	0.742418	1.996619	-0.383565
C	0.981197	3.683942	1.628965
C	2.425954	3.925424	-0.420793
C	3.104456	0.989460	-0.175146
C	-0.630673	1.654203	-0.005222
C	4.234437	0.662727	0.457300
C	4.447631	0.857357	1.926399
C	5.382567	0.039528	-0.275349
C	-2.806908	1.368485	-0.895477
C	-3.032929	-0.087996	-0.535349
C	-3.439014	2.277052	0.070349
C	-2.062206	-1.029575	-0.843200
C	-4.231667	-0.485373	0.044818
C	-2.273741	-2.359588	-0.505672
C	-4.444235	-1.824843	0.332732
C	-3.462903	-2.769301	0.076347
C	-0.008768	-3.066536	-0.536011
C	0.422040	-2.310089	0.548698
C	0.904923	-3.650711	-1.401120
C	1.783474	-2.141816	0.754399
C	2.263947	-3.479751	-1.176117
C	2.709997	-2.721110	-0.103417
H	1.608204	1.081848	1.412482
H	0.921524	2.009596	-1.452956
H	0.471366	2.995062	2.298632
H	1.788127	4.149454	2.197911
H	0.279256	4.472590	1.351355
H	2.779368	3.451314	-1.335734
H	1.875767	4.824900	-0.702278
H	3.301903	4.237928	0.151132
H	3.042033	0.816384	-1.245484
H	5.349952	1.447099	2.106120
H	3.619893	1.362976	2.420982
H	4.604906	-0.101980	2.426488
H	6.281261	0.656783	-0.197929
H	5.637598	-0.931414	0.157896
H	5.164034	-0.110912	-1.332344
H	-3.275681	1.574654	-1.862166
H	-1.138893	-0.745016	-1.332065
H	-5.003916	0.237072	0.276608
H	-5.377486	-2.133450	0.784012
H	-3.615884	-3.810953	0.326955
H	-0.285247	-1.857595	1.232153
H	0.554450	-4.237697	-2.240587
H	2.120036	-1.551717	1.597206
H	2.974554	-3.936758	-1.852262
H	3.769932	-2.582675	0.064975

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	1.352566
O1	C15	1.413203
O2	C11	1.205965
O3	C20	1.369016
O3	C23	1.374062
N4	C17	1.150176
C5	C6	1.494606
C5	C9	1.507630
C5	C8	1.507709
C5	C7	1.525817
C6	H29	1.086597
C6	C10	1.483818
C6	C7	1.511860
C7	H30	1.084364
C7	C11	1.464845
C8	H32	1.091575
C8	H33	1.091675
C8	H31	1.087629
C9	H34	1.089403
C9	H35	1.091328
C9	H36	1.091807
C10	H37	1.086037
C10	C12	1.335515
C12	C13	1.497192
C12	C14	1.497783
C13	H38	1.092830
C13	H39	1.088767
C13	H40	1.093230
C14	H43	1.089783
C14	H41	1.093000
C14	H42	1.093376
C15	C17	1.468970
C15	H44	1.093957
C15	C16	1.517272
C16	C19	1.389775
C16	C18	1.386956
C18	C20	1.388383
C18	H45	1.082806
C19	H46	1.082600
C19	C21	1.386456
C20	C22	1.385899
C21	C22	1.385910
C21	H47	1.081596
C22	H48	1.082241
C23	C25	1.387265
C23	C24	1.390828
C24	H49	1.082643
C24	C26	1.387131
C25	H50	1.082630
C25	C27	1.388092
C26	C28	1.389199
C26	H51	1.082504
C27	C28	1.387509
C27	H52	1.082123
C28	H53	1.082119

Solvation input


CPCM Dielectric	-0.03815417Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09170035	Eh
Nuclear Repulsion	2606.66445143	Eh
Electronic Energy	-3816.75615178	Eh
One Electron Energy	-6825.13819854	Eh
Two Electron Energy	3008.38204676	Eh
Potential Energy	-2414.79221559	Eh
Kinetic Energy	1204.70051523	Eh
Virial Ratio	2.00447512
Dispersion correction	-0.030701058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.14964	-33.28176	1.86788
y	10.45750	-10.91489	-0.45740
z	5.06807	-6.55911	-1.49104
μ [Debye]			6.18519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09170035	Eh
Final Single Point Energy	-1210.12240141
CPCM Dielectric	-0.03815417	Eh
Nuclear Repulsion	2606.66445143	Eh
Dispersion correction	-0.030701058	Eh

Report data

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