Allethrin_CONF101_water

Title:	Allethrin_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453383
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF101_water
O	0.335613	0.277028	0.002682
O	-0.847520	0.094587	1.898933
O	4.408095	2.282665	-0.753978
C	-2.733490	-1.679825	0.141636
C	-3.282414	-0.288402	0.173882
C	-1.822450	-0.514006	-0.201647
C	-2.583520	-2.424722	1.445610
C	-3.075961	-2.594729	-1.010124
C	-4.211783	0.238325	-0.841952
C	-0.763033	-0.033464	0.698461
C	-5.208698	1.095259	-0.599706
C	1.480917	0.813875	0.672350
C	-6.117370	1.553037	-1.699234
C	-5.508883	1.646440	0.768995
C	2.084094	1.951390	-0.138756
C	2.568064	-0.226916	0.757644
C	3.732519	0.232660	0.272053
C	3.541135	1.581520	-0.269903
C	2.289208	-1.556468	1.348964
C	5.051979	-0.463632	0.187273
C	5.176740	-1.196247	-1.116703
C	6.009695	-0.860362	-2.093270
H	-3.420407	0.105091	1.175775
H	-1.588848	-0.419038	-1.255926
H	-3.466223	-3.046116	1.606755
H	-1.717236	-3.088736	1.422183
H	-2.487421	-1.771586	2.308969
H	-3.086926	-2.085895	-1.972778
H	-2.347694	-3.404809	-1.076930
H	-4.058177	-3.046314	-0.859080
H	-4.066540	-0.104742	-1.861620
H	1.205878	1.141342	1.676914
H	-5.862614	1.104721	-2.659428
H	-7.158232	1.304290	-1.475891
H	-6.079884	2.639781	-1.811036
H	-6.212847	2.475846	0.711191
H	-5.958957	0.892460	1.417785
H	-4.616523	2.012832	1.276882
H	1.965594	2.927463	0.331810
H	1.639423	2.011923	-1.134722
H	1.643252	-2.139474	0.688550
H	1.760328	-1.457680	2.298288
H	3.197307	-2.132163	1.516351
H	5.859195	0.265238	0.283990
H	5.154483	-1.168381	1.015808
H	4.514602	-2.047610	-1.244659
H	6.056995	-1.427194	-3.013946
H	6.682334	-0.015340	-2.004614

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	C10	1.336988
O1	C12	1.431217
O2	C10	1.210235
O3	C18	1.215546
C4	C7	1.509209
C4	C5	1.496133
C4	C8	1.510261
C4	C6	1.518872
C5	C6	1.524275
C5	H23	1.085204
C5	C9	1.474139
C6	H24	1.084017
C6	C10	1.470877
C7	H27	1.086835
C7	H26	1.091747
C7	H25	1.091450
C8	H29	1.091359
C8	H28	1.088915
C8	H30	1.091555
C9	H31	1.085594
C9	C11	1.336734
C11	C14	1.505740
C11	C13	1.498068
C12	H32	1.091801
C12	C15	1.521728
C12	C16	1.507451
C13	H35	1.093123
C13	H34	1.093230
C13	H33	1.089890
C14	H38	1.090183
C14	H36	1.089413
C14	H37	1.091779
C15	C18	1.508964
C15	H40	1.092403
C15	H39	1.090043
C16	C19	1.481597
C16	C17	1.342745
C17	C18	1.466209
C17	C20	1.494318
C19	H41	1.092384
C19	H42	1.091187
C19	H43	1.088158
C20	C21	1.500881
C20	H45	1.092542
C20	H44	1.091881
C21	C22	1.326769
C21	H46	1.086102
C22	H47	1.082211
C22	H48	1.083681

Solvation input


CPCM Dielectric	-0.03621936Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41724848	Eh
Nuclear Repulsion	1772.08695277	Eh
Electronic Energy	-2737.50420125	Eh
One Electron Energy	-4830.38318689	Eh
Two Electron Energy	2092.87898564	Eh
Potential Energy	-1926.42022252	Eh
Kinetic Energy	961.00297403	Eh
Virial Ratio	2.00459340
Dispersion correction	-0.021872235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.93820	19.26120	-1.67700
y	-9.71963	8.13014	-1.58950
z	-2.26779	2.41548	0.14769
μ [Debye]			5.88504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41724848	Eh
Final Single Point Energy	-965.43912072
CPCM Dielectric	-0.03621936	Eh
Nuclear Repulsion	1772.08695277	Eh
Dispersion correction	-0.021872235	Eh

Report data

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