Cyphenothrin_RR_CONF258_water

Title:	Cyphenothrin_RR_CONF258_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458873
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF258_water
O	-0.936376	1.733781	1.221193
O	-0.592075	2.406281	-0.883375
O	-0.022156	-2.822837	-0.462506
N	-3.481919	0.749498	3.076073
C	2.376691	1.692876	0.029409
C	2.210601	3.160931	-0.165340
C	1.212148	2.424181	0.697140
C	2.133796	0.765315	-1.135406
C	3.438768	1.189755	0.975790
C	3.135946	4.146540	0.452523
C	-0.161620	2.218880	0.228156
C	2.777847	5.343994	0.922305
C	1.368575	5.849755	0.907380
C	3.785632	6.280741	1.514501
C	-2.227760	1.283311	0.846827
C	-2.174849	0.041820	-0.018284
C	-2.913710	0.992435	2.106229
C	-1.170017	-0.894830	0.179447
C	-3.130994	-0.147514	-1.005172
C	-1.099889	-2.004489	-0.649705
C	-3.063426	-1.277228	-1.807899
C	-2.045726	-2.205490	-1.648920
C	-0.101876	-4.166498	-0.735949
C	0.975791	-4.740770	-1.393794
C	-1.175485	-4.941161	-0.314975
C	0.979125	-6.108382	-1.630667
C	-1.164051	-6.304987	-0.570272
C	-0.091319	-6.894425	-1.227098
H	1.820602	3.440742	-1.141489
H	1.309157	2.541608	1.770567
H	1.420152	1.156723	-1.857253
H	3.072118	0.599866	-1.667690
H	1.774948	-0.209264	-0.797889
H	4.399566	1.108235	0.463642
H	3.573904	1.841174	1.838646
H	3.178995	0.196893	1.346617
H	4.184562	3.865817	0.497642
H	0.673154	5.176613	0.408943
H	1.007160	6.013166	1.926167
H	1.314706	6.818606	0.405028
H	3.520010	6.539436	2.542688
H	4.788726	5.854887	1.522063
H	3.820737	7.221471	0.959528
H	-2.798084	2.069436	0.341207
H	-0.423090	-0.767486	0.953626
H	-3.912412	0.585946	-1.157036
H	-3.798061	-1.427680	-2.587342
H	-1.991666	-3.062656	-2.307110
H	1.807489	-4.123648	-1.709803
H	-2.011336	-4.494709	0.209050
H	1.822769	-6.556782	-2.138933
H	-2.000864	-6.909755	-0.246128
H	-0.088542	-7.959058	-1.418500

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	1.418008
O1	C11	1.349700
O2	C11	1.206612
O3	C23	1.373518
O3	C20	1.366106
N4	C17	1.149990
C5	C9	1.508899
C5	C7	1.528670
C5	C8	1.508695
C5	C6	1.490201
C6	C10	1.486420
C6	H29	1.087778
C6	C7	1.511152
C7	H30	1.084180
C7	C11	1.466060
C8	H33	1.092014
C8	H32	1.091397
C8	H31	1.087911
C9	H35	1.089554
C9	H34	1.091821
C9	H36	1.091224
C10	C12	1.335225
C10	H37	1.086479
C12	C14	1.497939
C12	C13	1.497353
C13	H40	1.092672
C13	H39	1.093275
C13	H38	1.088655
C14	H43	1.092795
C14	H42	1.089774
C14	H41	1.092999
C15	C17	1.463294
C15	C16	1.514106
C15	H44	1.094949
C16	C18	1.387839
C16	C19	1.387086
C18	H45	1.083268
C18	C20	1.386995
C19	H46	1.082423
C19	C21	1.387512
C20	C22	1.390482
C21	H47	1.081599
C21	C22	1.386599
C22	H48	1.082068
C23	C24	1.387052
C23	C25	1.389229
C24	H49	1.082785
C24	C26	1.387978
C25	C27	1.387562
C25	H50	1.082852
C26	H51	1.082189
C26	C28	1.388014
C27	H52	1.082160
C27	C28	1.389105
C28	H53	1.081705

Solvation input


CPCM Dielectric	-0.03522839Eh
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	-1210.09166888	Eh
Nuclear Repulsion	2476.17911824	Eh
Electronic Energy	-3686.27078712	Eh
One Electron Energy	-6563.92029361	Eh
Two Electron Energy	2877.64950649	Eh
Potential Energy	-2414.78409257	Eh
Kinetic Energy	1204.69242369	Eh
Virial Ratio	2.00448185
Dispersion correction	-0.026727499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.80961	-23.76868	1.04094
y	18.35782	-18.64121	-0.28339
z	-1.58134	0.46392	-1.11742
μ [Debye]			3.94797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09166888	Eh
Final Single Point Energy	-1210.11839638
CPCM Dielectric	-0.03522839	Eh
Nuclear Repulsion	2476.17911824	Eh
Dispersion correction	-0.026727499	Eh

Report data

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