Cyphenothrin_RR_CONF94_water

Title:	Cyphenothrin_RR_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413428
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_CONF94_water
O	-1.021120	1.629099	0.282280
O	0.474083	0.703636	-1.105287
O	-1.849966	-3.821149	-0.525630
N	-4.027070	2.820799	-0.375651
C	2.464090	1.174064	1.259205
C	2.587180	2.312119	0.309330
C	1.210147	1.923548	0.819474
C	2.734441	-0.228386	0.771998
C	2.848354	1.382054	2.704268
C	3.170258	3.618666	0.710283
C	0.237016	1.344271	-0.109735
C	2.689408	4.815242	0.363281
C	1.464571	5.005571	-0.477256
C	3.349984	6.081110	0.815464
C	-2.091785	1.069283	-0.476778
C	-2.488128	-0.269200	0.093598
C	-3.171954	2.052672	-0.404144
C	-2.016486	-1.419369	-0.523655
C	-3.238512	-0.353064	1.261640
C	-2.279717	-2.655961	0.050825
C	-3.520172	-1.596889	1.803435
C	-3.033514	-2.752615	1.210137
C	-0.568739	-3.899157	-1.017602
C	-0.381894	-4.651531	-2.168167
C	0.509275	-3.303544	-0.373584
C	0.899345	-4.811558	-2.676907
C	1.783177	-3.466511	-0.898981
C	1.985528	-4.217475	-2.049309
H	2.767262	2.016255	-0.721954
H	0.780779	2.576208	1.570474
H	2.591585	-0.347403	-0.299097
H	3.770878	-0.491631	0.991454
H	2.098084	-0.952457	1.284687
H	3.922285	1.238711	2.837785
H	2.597525	2.379127	3.065695
H	2.337563	0.659344	3.342711
H	4.069600	3.578795	1.318953
H	0.664687	5.467888	0.107457
H	1.671832	5.687212	-1.305427
H	1.079091	4.079762	-0.899285
H	3.675185	6.680551	-0.038413
H	2.651229	6.703720	1.380124
H	4.218160	5.890780	1.445857
H	-1.820833	0.971050	-1.531732
H	-1.445811	-1.348509	-1.441132
H	-3.607199	0.541505	1.748124
H	-4.111877	-1.669964	2.705794
H	-3.239515	-3.723398	1.642307
H	-1.231722	-5.109161	-2.658419
H	0.369318	-2.723936	0.530366
H	1.043781	-5.399505	-3.573707
H	2.623672	-3.005322	-0.396474
H	2.982161	-4.340388	-2.451311

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	1.348224
O1	C15	1.426845
O2	C11	1.207368
O3	C23	1.374651
O3	C20	1.369178
N4	C17	1.149806
C5	C7	1.525602
C5	C9	1.509677
C5	C8	1.509081
C5	C6	1.487475
C6	H29	1.087893
C6	C10	1.485870
C6	C7	1.519031
C7	H30	1.083662
C7	C11	1.464915
C8	H31	1.087114
C8	H33	1.091824
C8	H32	1.091632
C9	H34	1.091651
C9	H36	1.091250
C9	H35	1.089816
C10	H37	1.086685
C10	C12	1.335448
C12	C13	1.497649
C12	C14	1.497749
C13	H39	1.092455
C13	H40	1.088038
C13	H38	1.093362
C14	H43	1.089656
C14	H42	1.093043
C14	H41	1.092791
C15	C16	1.507963
C15	H44	1.093614
C15	C17	1.462564
C16	C19	1.390838
C16	C18	1.387925
C18	H45	1.082800
C18	C20	1.388696
C19	H46	1.082982
C19	C21	1.385632
C20	C22	1.386202
C21	C22	1.387278
C21	H47	1.081530
C22	H48	1.082417
C23	C25	1.389830
C23	C24	1.387364
C24	C26	1.387803
C24	H49	1.082580
C25	H50	1.082894
C25	C27	1.387597
C26	H51	1.082032
C26	C28	1.388023
C27	H52	1.082423
C27	C28	1.388577
C28	H53	1.081661

Solvation input


CPCM Dielectric	-0.03335140Eh
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	-1210.09197021	Eh
Nuclear Repulsion	2522.76722570	Eh
Electronic Energy	-3732.85919591	Eh
One Electron Energy	-6656.81255138	Eh
Two Electron Energy	2923.95335547	Eh
Potential Energy	-2414.79124826	Eh
Kinetic Energy	1204.69927805	Eh
Virial Ratio	2.00447638
Dispersion correction	-0.027660262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.66084	-26.93286	1.72798
y	18.09200	-18.48016	-0.38816
z	8.48222	-7.53391	0.94831
μ [Debye]			5.10635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09197021	Eh
Final Single Point Energy	-1210.11963048
CPCM Dielectric	-0.0333514	Eh
Nuclear Repulsion	2522.7672257	Eh
Dispersion correction	-0.027660262	Eh

Report data

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