Cyphenothrin_RS_CONF7_water

Title:	Cyphenothrin_RS_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413289
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_CONF7_water
O	-2.633615	3.557169	0.050788
O	-1.257649	-1.620914	-0.480839
O	-2.455312	-0.521046	1.048936
O	3.254018	0.690006	0.790526
N	0.617334	-4.326271	-0.594951
C	-3.149358	1.450885	-1.150448
C	-4.175627	0.399614	-1.381863
C	-2.709326	-0.002776	-1.280593
C	-2.992245	2.179424	0.146053
C	-1.688931	2.644809	0.621327
C	-5.172751	0.014122	-0.318012
C	-4.746379	0.299429	-2.776992
C	-2.170352	-0.702276	-0.109637
C	-1.456640	2.793635	2.099419
C	-0.442317	2.408527	-0.186970
C	-0.620305	-2.340810	0.569613
C	0.363168	-1.496274	1.345965
C	0.067071	-3.447289	-0.097898
C	1.379749	-0.833186	0.667145
C	0.226938	-1.370236	2.720013
C	2.263652	-0.039412	1.384291
C	1.118842	-0.571477	3.422025
C	2.138118	0.093590	2.762218
C	3.819913	0.258173	-0.386649
C	3.910158	1.169364	-1.426949
C	4.345955	-1.021589	-0.507609
C	4.547975	0.796286	-2.602888
C	4.968064	-1.385107	-1.692897
C	5.074090	-0.480366	-2.741954
H	-2.882584	2.045735	-2.017958
H	-2.233798	-0.270983	-2.216003
H	-3.752863	1.984856	0.899374
H	-6.061797	0.639200	-0.416053
H	-5.485660	-1.022328	-0.453461
H	-4.813229	0.118205	0.701528
H	-4.017550	0.581833	-3.537157
H	-5.609864	0.958517	-2.881602
H	-5.076511	-0.718747	-2.989485
H	-0.965396	1.900668	2.490119
H	-2.388477	2.932160	2.647963
H	-0.805633	3.644315	2.308913
H	0.269909	3.221659	-0.033637
H	-0.636391	2.327927	-1.255403
H	0.043927	1.487569	0.136713
H	-1.357867	-2.780346	1.248871
H	1.469329	-0.926594	-0.409089
H	-0.570145	-1.886925	3.238218
H	1.020759	-0.466174	4.494025
H	2.833599	0.717858	3.308419
H	3.495402	2.163017	-1.313684
H	4.279281	-1.726128	0.312104
H	4.627230	1.508504	-3.413605
H	5.379489	-2.381009	-1.791218
H	5.567057	-0.769028	-3.660573

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	1.426840
O1	C10	1.431902
O2	C13	1.347113
O2	C16	1.424046
O3	C13	1.206788
O4	C21	1.365808
O4	C24	1.375666
N5	C18	1.149983
C6	C9	1.495449
C6	H30	1.085167
C6	C8	1.524367
C6	C7	1.487263
C7	C8	1.523881
C7	C12	1.510689
C7	C11	1.508191
C8	H31	1.083076
C8	C13	1.466605
C9	C10	1.463248
C9	H32	1.088067
C10	C14	1.503617
C10	C15	1.504400
C11	H34	1.091094
C11	H35	1.086071
C11	H33	1.091209
C12	H36	1.090319
C12	H38	1.091248
C12	H37	1.091305
C14	H41	1.091492
C14	H39	1.091493
C14	H40	1.090142
C15	H42	1.091769
C15	H44	1.090581
C15	H43	1.088903
C16	H45	1.094797
C16	C17	1.511020
C16	C18	1.463678
C17	C20	1.386525
C17	C19	1.390654
C19	H46	1.083988
C19	C21	1.387682
C20	H47	1.082056
C20	C22	1.387923
C21	C23	1.390011
C22	H48	1.081616
C22	C23	1.384407
C23	H49	1.082469
C24	C25	1.385871
C24	C26	1.388936
C25	C27	1.388823
C25	H50	1.082681
C26	C28	1.387109
C26	H51	1.082936
C27	H52	1.082034
C27	C29	1.387796
C28	C29	1.389359
C28	H53	1.082016
C29	H54	1.081759

Solvation input


CPCM Dielectric	-0.04126379Eh
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	-1285.31810666	Eh
Nuclear Repulsion	2781.90058781	Eh
Electronic Energy	-4067.21869447	Eh
One Electron Energy	-7277.94717844	Eh
Two Electron Energy	3210.72848397	Eh
Potential Energy	-2564.98249410	Eh
Kinetic Energy	1279.66438744	Eh
Virial Ratio	2.00441813
Dispersion correction	-0.031195781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.63381	16.22606	-0.40775
y	12.69290	-12.66259	0.03031
z	-4.20963	4.15308	-0.05655
μ [Debye]			1.04917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31810666	Eh
Final Single Point Energy	-1285.34930244
CPCM Dielectric	-0.04126379	Eh
Nuclear Repulsion	2781.90058781	Eh
Dispersion correction	-0.031195781	Eh

Report data

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