Cyphenothrin_RR_CONF73_water

Title:	Cyphenothrin_RR_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413445
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_CONF73_water
O	-0.755999	1.039036	1.142144
O	-0.667389	2.091495	-0.829499
O	-1.762739	-3.531770	-0.797027
N	-3.032523	0.807724	3.522051
C	2.345142	1.267595	-0.821746
C	2.274009	2.600482	-0.166790
C	1.355290	1.486447	0.315242
C	1.869463	1.131825	-2.247724
C	3.485952	0.338205	-0.484229
C	3.347233	3.106106	0.728328
C	-0.090086	1.590028	0.103749
C	3.152953	3.784864	1.861954
C	1.799432	4.114180	2.411407
C	4.305563	4.269591	2.687065
C	-2.167723	1.013468	1.063349
C	-2.696546	-0.155874	0.257930
C	-2.632570	0.898393	2.447522
C	-1.926181	-1.295416	0.079426
C	-3.991363	-0.089824	-0.241590
C	-2.463572	-2.368762	-0.620566
C	-4.519171	-1.179770	-0.916449
C	-3.758261	-2.321695	-1.116424
C	-0.417386	-3.461916	-1.079179
C	0.438007	-4.273887	-0.350667
C	0.062667	-2.648347	-2.097812
C	1.793761	-4.275237	-0.651596
C	1.419771	-2.658010	-2.385190
C	2.289862	-3.466061	-1.664044
H	1.763448	3.358798	-0.756779
H	1.634925	1.029873	1.257246
H	1.362557	0.180260	-2.411680
H	1.198486	1.931019	-2.552973
H	2.732407	1.161494	-2.915590
H	3.789290	0.409170	0.560146
H	3.200301	-0.697759	-0.677042
H	4.357622	0.560082	-1.102509
H	4.368412	2.920033	0.405929
H	1.646114	3.623951	3.376743
H	1.714604	5.187924	2.596600
H	0.980955	3.825279	1.754857
H	5.267416	3.991223	2.256783
H	4.282291	5.357477	2.789599
H	4.256778	3.863478	3.700835
H	-2.567136	1.952062	0.663549
H	-0.923663	-1.359267	0.484307
H	-4.584910	0.804807	-0.100373
H	-5.527567	-1.136183	-1.305866
H	-4.164041	-3.169611	-1.653371
H	0.047093	-4.901005	0.440444
H	-0.610871	-2.020598	-2.668298
H	2.463361	-4.908326	-0.084261
H	1.797126	-2.031375	-3.182597
H	3.346818	-3.466510	-1.894227

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	C15	1.414152
O1	C11	1.351035
O2	C11	1.206524
O3	C20	1.369267
O3	C23	1.376395
N4	C17	1.150129
C5	C6	1.486814
C5	C9	1.509679
C5	C8	1.509343
C5	C7	1.523301
C6	C10	1.486170
C6	H29	1.088027
C6	C7	1.522325
C7	C11	1.464435
C7	H30	1.083525
C8	H31	1.090555
C8	H33	1.091603
C8	H32	1.087243
C9	H36	1.091471
C9	H35	1.091785
C9	H34	1.089848
C10	H37	1.086909
C10	C12	1.335502
C12	C13	1.497453
C12	C14	1.498092
C13	H39	1.092895
C13	H38	1.093483
C13	H40	1.088314
C14	H43	1.093178
C14	H42	1.092955
C14	H41	1.089859
C15	C16	1.515161
C15	H44	1.095595
C15	C17	1.464671
C16	C19	1.389401
C16	C18	1.387041
C18	H45	1.083073
C18	C20	1.389550
C19	H46	1.082869
C19	C21	1.386362
C20	C22	1.387195
C21	C22	1.386711
C21	H47	1.081854
C22	H48	1.082558
C23	C25	1.389229
C23	C24	1.386263
C24	H49	1.082565
C24	C26	1.388751
C25	H50	1.083133
C25	C27	1.387231
C26	H51	1.082144
C26	C28	1.387780
C27	C28	1.389265
C27	H52	1.082093
C28	H53	1.081730

Solvation input


CPCM Dielectric	-0.03499093Eh
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	-1210.09117589	Eh
Nuclear Repulsion	2554.93219873	Eh
Electronic Energy	-3765.02337462	Eh
One Electron Energy	-6721.02213832	Eh
Two Electron Energy	2955.99876370	Eh
Potential Energy	-2414.77715704	Eh
Kinetic Energy	1204.68598115	Eh
Virial Ratio	2.00448681
Dispersion correction	-0.028610970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.67434	-28.06944	1.60490
y	16.05149	-15.85688	0.19461
z	-1.31072	0.19171	-1.11901
μ [Debye]			4.99756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09117589	Eh
Final Single Point Energy	-1210.11978686
CPCM Dielectric	-0.03499093	Eh
Nuclear Repulsion	2554.93219873	Eh
Dispersion correction	-0.028610970	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License