Cyphenothrin_RR_CONF79_water

Title:	Cyphenothrin_RR_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413442
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_CONF79_water
O	-1.506547	2.234069	-0.947891
O	-1.126638	2.030594	1.242396
O	-0.310918	-2.602511	-1.272085
N	-4.350355	2.906802	0.756731
C	1.338564	3.905698	0.652221
C	1.790548	2.491125	0.648684
C	0.586461	2.892488	-0.202193
C	0.721018	4.472999	1.905972
C	2.113259	4.932687	-0.138111
C	3.037771	2.035273	-0.011400
C	-0.727491	2.357147	0.151160
C	3.295801	0.769376	-0.351682
C	2.329721	-0.356127	-0.147895
C	4.597129	0.383214	-0.984657
C	-2.736733	1.551143	-0.793694
C	-2.565686	0.096459	-0.401767
C	-3.628335	2.289020	0.108783
C	-1.504114	-0.611479	-0.954236
C	-3.460020	-0.543404	0.443895
C	-1.343935	-1.954708	-0.652213
C	-3.292907	-1.892860	0.725365
C	-2.239773	-2.610017	0.183844
C	0.458058	-3.513974	-0.595191
C	0.738726	-3.408261	0.761611
C	1.013695	-4.533798	-1.355860
C	1.574264	-4.346572	1.352577
C	1.855513	-5.456454	-0.752937
C	2.134660	-5.372916	0.604562
H	1.508065	1.931810	1.536858
H	0.765139	2.973645	-1.267720
H	1.502578	4.934334	2.512481
H	-0.009692	5.247688	1.667820
H	0.233456	3.723603	2.524791
H	1.475232	5.783914	-0.380689
H	2.956557	5.307094	0.445144
H	2.504243	4.537532	-1.075150
H	3.795110	2.787833	-0.209641
H	2.090285	-0.827270	-1.104502
H	2.774163	-1.136710	0.474666
H	1.394741	-0.048661	0.318109
H	5.125848	-0.352435	-0.373262
H	4.434215	-0.085706	-1.958230
H	5.255185	1.240016	-1.126960
H	-3.200065	1.599257	-1.783271
H	-0.795735	-0.135967	-1.621467
H	-4.289892	-0.009184	0.887868
H	-3.995131	-2.392611	1.378798
H	-2.125198	-3.662263	0.409471
H	0.324493	-2.605871	1.358371
H	0.792684	-4.598301	-2.413714
H	1.791200	-4.265725	2.409663
H	2.288644	-6.247883	-1.350392
H	2.785871	-6.097734	1.074194

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	1.352771
O1	C15	1.415458
O2	C11	1.206959
O3	C23	1.371231
O3	C20	1.367850
N4	C17	1.150132
C5	C6	1.485032
C5	C9	1.509796
C5	C8	1.508339
C5	C7	1.523902
C6	C10	1.482929
C6	H29	1.086960
C6	C7	1.528041
C7	C11	1.462162
C7	H30	1.083448
C8	H32	1.091236
C8	H33	1.087312
C8	H31	1.091567
C9	H34	1.091105
C9	H36	1.089522
C9	H35	1.091567
C10	C12	1.335989
C10	H37	1.085914
C12	C14	1.497743
C12	C13	1.497196
C13	H39	1.092896
C13	H40	1.088982
C13	H38	1.092887
C14	H43	1.089678
C14	H42	1.092827
C14	H41	1.092944
C15	C16	1.516235
C15	H44	1.093734
C15	C17	1.467611
C16	C18	1.390444
C16	C19	1.387228
C18	H45	1.083102
C18	C20	1.386052
C19	C21	1.388591
C19	H46	1.082216
C20	C22	1.389585
C21	H47	1.081593
C21	C22	1.384431
C22	H48	1.082246
C23	C24	1.389554
C23	C25	1.388305
C24	H49	1.082378
C24	C26	1.388450
C25	H50	1.082618
C25	C27	1.386891
C26	C28	1.388147
C26	H51	1.082141
C27	H52	1.082088
C27	C28	1.388418
C28	H53	1.081661

Solvation input


CPCM Dielectric	-0.03651069Eh
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	-1210.09165954	Eh
Nuclear Repulsion	2559.99738191	Eh
Electronic Energy	-3770.08904145	Eh
One Electron Energy	-6731.70287914	Eh
Two Electron Energy	2961.61383769	Eh
Potential Energy	-2414.78801781	Eh
Kinetic Energy	1204.69635827	Eh
Virial Ratio	2.00447856
Dispersion correction	-0.028925268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.83102	-26.01960	1.81142
y	7.30810	-8.54813	-1.24003
z	2.19902	-3.50313	-1.30411
μ [Debye]			6.49010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09165954	Eh
Final Single Point Energy	-1210.12058481
CPCM Dielectric	-0.03651069	Eh
Nuclear Repulsion	2559.99738191	Eh
Dispersion correction	-0.028925268	Eh

Report data

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