Cyphenothrin_RR_CONF196_water

Title:	Cyphenothrin_RR_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413504
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_CONF196_water
O	-1.266321	1.839401	1.146957
O	-0.674675	2.500659	-0.905319
O	-0.183873	-2.842781	-0.175748
N	-3.974780	0.787337	2.697885
C	2.149548	1.863613	0.425255
C	2.001091	3.334665	0.170067
C	0.903359	2.605565	0.899765
C	2.069442	0.913926	-0.744260
C	3.086853	1.395600	1.509235
C	2.793336	4.341591	0.916889
C	-0.388814	2.341924	0.255445
C	3.811317	5.052070	0.423933
C	4.323021	4.924024	-0.977642
C	4.533162	6.052991	1.274059
C	-2.487991	1.344418	0.622155
C	-2.294627	0.092170	-0.205748
C	-3.308931	1.042330	1.795494
C	-1.360416	-0.854720	0.191415
C	-3.061108	-0.106806	-1.344208
C	-1.174811	-1.992336	-0.579322
C	-2.875536	-1.259178	-2.094581
C	-1.929297	-2.203106	-1.727820
C	-0.291918	-4.192002	-0.414458
C	0.828793	-4.842826	-0.907321
C	-1.451745	-4.895298	-0.115281
C	0.787907	-6.217134	-1.098953
C	-1.482126	-6.266417	-0.323595
C	-0.366616	-6.932798	-0.814451
H	1.773151	3.583907	-0.862067
H	0.848839	2.753425	1.973119
H	1.478297	1.299781	-1.572231
H	3.074109	0.725085	-1.126898
H	1.647446	-0.048088	-0.445173
H	2.798400	0.405128	1.865093
H	4.105173	1.323605	1.121891
H	3.105145	2.065417	2.367946
H	2.515536	4.500415	1.954981
H	5.383443	4.660231	-0.972008
H	3.799345	4.171686	-1.564550
H	4.247788	5.877120	-1.506963
H	4.479452	7.052475	0.834951
H	4.123784	6.106028	2.282673
H	5.595331	5.807550	1.351925
H	-3.012959	2.107254	0.038054
H	-0.762736	-0.716763	1.084523
H	-3.788824	0.634255	-1.648453
H	-3.462231	-1.418285	-2.989228
H	-1.780442	-3.083149	-2.339679
H	1.725847	-4.280182	-1.132720
H	-2.321914	-4.385899	0.279378
H	1.663524	-6.725805	-1.480161
H	-2.385048	-6.816109	-0.092573
H	-0.397456	-8.002624	-0.970746

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	1.348088
O1	C15	1.418768
O2	C11	1.205938
O3	C20	1.366780
O3	C23	1.374428
N4	C17	1.150081
C5	C6	1.500385
C5	C9	1.507511
C5	C7	1.525988
C5	C8	1.508671
C6	H29	1.085992
C6	C10	1.483002
C6	C7	1.506340
C7	H30	1.084861
C7	C11	1.467776
C8	H32	1.091526
C8	H33	1.092247
C8	H31	1.088059
C9	H36	1.089208
C9	H35	1.091876
C9	H34	1.091272
C10	H37	1.086293
C10	C12	1.335691
C12	C13	1.497548
C12	C14	1.498538
C13	H40	1.092810
C13	H38	1.092755
C13	H39	1.088444
C14	H41	1.093009
C14	H42	1.089819
C14	H43	1.092935
C15	C17	1.463531
C15	C16	1.513585
C15	H44	1.094844
C16	C18	1.388196
C16	C19	1.386786
C18	H45	1.083465
C18	C20	1.386598
C19	C21	1.387609
C19	H46	1.082269
C20	C22	1.390223
C21	C22	1.385959
C21	H47	1.081628
C22	H48	1.082130
C23	C24	1.386535
C23	C25	1.389004
C24	H49	1.082626
C24	C26	1.388206
C25	C27	1.387186
C25	H50	1.082791
C26	C28	1.387818
C26	H51	1.082022
C27	H52	1.082035
C27	C28	1.389016
C28	H53	1.081622

Solvation input


CPCM Dielectric	-0.03621402Eh
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	-1210.09251790	Eh
Nuclear Repulsion	2455.87217405	Eh
Electronic Energy	-3665.96469195	Eh
One Electron Energy	-6523.32465763	Eh
Two Electron Energy	2857.35996569	Eh
Potential Energy	-2414.79247522	Eh
Kinetic Energy	1204.69995731	Eh
Virial Ratio	2.00447627
Dispersion correction	-0.026163954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.08953	-30.65765	1.43188
y	16.58648	-17.02520	-0.43872
z	-3.36798	2.16889	-1.19910
μ [Debye]			4.87640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.0925179	Eh
Final Single Point Energy	-1210.11868186
CPCM Dielectric	-0.03621402	Eh
Nuclear Repulsion	2455.87217405	Eh
Dispersion correction	-0.026163954	Eh

Report data

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