Cyphenothrin_RS_CONF52_water

Title:	Cyphenothrin_RS_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420111
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF52_water
O	-1.267819	3.053726	-0.850578
O	-1.644271	-1.049980	0.118630
O	-3.515518	-1.809558	-0.818732
O	3.157699	-0.166284	1.475408
N	-0.457303	-2.250279	-2.809252
C	-2.898445	1.632153	0.318744
C	-3.271868	0.991137	1.608993
C	-3.586599	0.271604	0.303091
C	-1.487902	1.836339	-0.140910
C	-1.111602	1.820935	-1.557747
C	-2.233701	0.490478	2.584421
C	-4.492527	1.540702	2.311634
C	-2.943213	-0.953065	-0.185884
C	0.307977	1.512528	-1.946947
C	-2.135891	1.533826	-2.621737
C	-0.959834	-2.239073	-0.239766
C	0.320727	-2.291536	0.554800
C	-0.690279	-2.234802	-1.682757
C	1.164110	-1.186860	0.582707
C	0.624412	-3.434194	1.279262
C	2.317870	-1.237924	1.350056
C	1.785395	-3.469945	2.039919
C	2.635954	-2.378530	2.078245
C	3.368911	0.663157	0.398307
C	3.329690	2.030259	0.625927
C	3.674001	0.156877	-0.858718
C	3.611304	2.901310	-0.418129
C	3.940664	1.039322	-1.895293
C	3.912125	2.411699	-1.681206
H	-3.562781	2.423503	-0.013561
H	-4.628779	0.297316	0.008377
H	-0.706656	1.606601	0.582248
H	-1.279883	0.216745	2.143526
H	-2.034420	1.273177	3.318329
H	-2.609538	-0.377538	3.128045
H	-4.215138	2.378826	2.953270
H	-4.954562	0.778101	2.940958
H	-5.245451	1.894926	1.607035
H	0.411862	0.466126	-2.233313
H	1.001296	1.714049	-1.130106
H	0.608628	2.117199	-2.805036
H	-3.144244	1.822150	-2.328740
H	-2.144453	0.467518	-2.852874
H	-1.887667	2.064276	-3.542932
H	-1.562618	-3.125356	-0.022546
H	0.917200	-0.292774	0.024114
H	-0.041913	-4.286722	1.256944
H	2.029036	-4.356655	2.609140
H	3.539399	-2.404065	2.673736
H	3.089389	2.408616	1.611415
H	3.710256	-0.911660	-1.030837
H	3.585280	3.968370	-0.240501
H	4.179469	0.647567	-2.875281
H	4.124505	3.093397	-2.493718

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	C9	1.426217
O1	C10	1.429778
O2	C13	1.337674
O2	C16	1.418042
O3	C13	1.208971
O4	C21	1.367274
O4	C24	1.375765
N5	C18	1.150438
C6	C7	1.488317
C6	H30	1.085359
C6	C9	1.497533
C6	C8	1.524760
C7	C12	1.511865
C7	C11	1.509937
C7	C8	1.523865
C8	H31	1.083354
C8	C13	1.467261
C9	C10	1.466038
C9	H32	1.089074
C10	C15	1.504551
C10	C14	1.503927
C11	H33	1.085858
C11	H35	1.090978
C11	H34	1.091307
C12	H38	1.090334
C12	H36	1.091372
C12	H37	1.091369
C14	H39	1.089842
C14	H40	1.090198
C14	H41	1.091941
C15	H42	1.088923
C15	H44	1.091601
C15	H43	1.091105
C16	H45	1.093632
C16	C18	1.467958
C16	C17	1.507954
C17	C20	1.386628
C17	C19	1.390102
C19	H46	1.082765
C19	C21	1.386576
C20	C22	1.388438
C20	H47	1.082262
C21	C23	1.390115
C22	C23	1.384235
C22	H48	1.081493
C23	H49	1.082347
C24	C25	1.386476
C24	C26	1.389068
C25	H50	1.082629
C25	C27	1.388557
C26	H51	1.082918
C26	C28	1.387194
C27	H52	1.082056
C27	C29	1.387651
C28	H53	1.082070
C28	C29	1.389268
C29	H54	1.081662

Solvation input


CPCM Dielectric	-0.04383714Eh
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	-1285.31706943	Eh
Nuclear Repulsion	2858.69817117	Eh
Electronic Energy	-4144.01524060	Eh
One Electron Energy	-7430.81457359	Eh
Two Electron Energy	3286.79933299	Eh
Potential Energy	-2564.98952842	Eh
Kinetic Energy	1279.67245899	Eh
Virial Ratio	2.00441098
Dispersion correction	-0.034547379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.75923	10.03496	0.27574
y	13.02457	-13.26147	-0.23690
z	3.27960	-1.09217	2.18743
μ [Debye]			5.63627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31706943	Eh
Final Single Point Energy	-1285.35161681
CPCM Dielectric	-0.04383714	Eh
Nuclear Repulsion	2858.69817117	Eh
Dispersion correction	-0.034547379	Eh

Report data

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