Allethrin_CONF322_water

Title:	Allethrin_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453445
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_CONF322_water
O	-0.006276	0.927875	-0.020376
O	-0.619160	2.905429	-0.848983
O	4.452432	0.663416	-1.182737
C	-2.329096	-0.097720	-1.804832
C	-2.617711	-0.211531	-0.338088
C	-2.172753	1.122685	-0.912820
C	-1.116708	-0.809580	-2.355368
C	-3.466804	-0.033412	-2.795281
C	-3.976836	-0.341690	0.219504
C	-0.875080	1.746497	-0.601225
C	-4.286640	-1.069327	1.297205
C	1.292692	1.430216	0.301362
C	-5.693260	-1.140903	1.806749
C	-3.264375	-1.859936	2.072236
C	2.216124	1.567630	-0.902375
C	1.949340	0.408081	1.190068
C	3.166378	0.066148	0.739494
C	3.428245	0.745572	-0.533191
C	1.259632	-0.076135	2.408989
C	4.145701	-0.891511	1.336200
C	3.919309	-2.275778	0.802657
C	4.769156	-2.933428	0.024112
H	-1.850638	-0.739834	0.217247
H	-2.950541	1.866895	-1.045409
H	-0.339420	-0.979867	-1.613711
H	-1.413448	-1.786467	-2.741544
H	-0.678188	-0.251076	-3.184947
H	-3.131537	0.424709	-3.727494
H	-3.825549	-1.037341	-3.030582
H	-4.313875	0.547107	-2.432779
H	-4.769818	0.206709	-0.279693
H	1.189741	2.373468	0.845532
H	-5.754807	-0.779736	2.836745
H	-6.382409	-0.552710	1.200979
H	-6.052042	-2.173369	1.822926
H	-2.467651	-1.226383	2.468074
H	-3.720831	-2.369510	2.920271
H	-2.785997	-2.624591	1.457426
H	2.495061	2.599292	-1.116671
H	1.765670	1.154682	-1.808644
H	1.925452	-0.634343	3.064276
H	0.427177	-0.733100	2.144767
H	0.835130	0.757492	2.971265
H	5.163462	-0.565698	1.111390
H	4.043192	-0.896414	2.424073
H	2.975157	-2.737182	1.077863
H	4.547675	-3.929727	-0.336741
H	5.718122	-2.504538	-0.276316

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	C12	1.429398
O1	C10	1.327535
O2	C10	1.212437
O3	C18	1.215573
C4	C8	1.509803
C4	C5	1.499196
C4	C6	1.519709
C4	C7	1.509874
C5	C6	1.519354
C5	C9	1.474812
C5	H23	1.084390
C6	H24	1.084612
C6	C10	1.473156
C7	H26	1.091556
C7	H27	1.091983
C7	H25	1.087763
C8	H28	1.091467
C8	H30	1.089008
C8	H29	1.091759
C9	H31	1.085707
C9	C11	1.336740
C11	C13	1.497778
C11	C14	1.506905
C12	C16	1.505239
C12	H32	1.093821
C12	C15	1.523349
C13	H34	1.089887
C13	H33	1.093216
C13	H35	1.093148
C14	H37	1.089578
C14	H36	1.092175
C14	H38	1.091574
C15	H39	1.089979
C15	H40	1.093050
C15	C18	1.510402
C16	C19	1.481867
C16	C17	1.342057
C17	C18	1.466260
C17	C20	1.494069
C19	H43	1.091462
C19	H41	1.088262
C19	H42	1.092885
C20	H45	1.092703
C20	H44	1.092031
C20	C21	1.500705
C21	H46	1.086303
C21	C22	1.326980
C22	H47	1.082534
C22	H48	1.083854

Solvation input


CPCM Dielectric	-0.03976590Eh
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	-965.41630708	Eh
Nuclear Repulsion	1822.80998354	Eh
Electronic Energy	-2788.22629062	Eh
One Electron Energy	-4931.29963008	Eh
Two Electron Energy	2143.07333947	Eh
Potential Energy	-1926.41919630	Eh
Kinetic Energy	961.00288922	Eh
Virial Ratio	2.00459251
Dispersion correction	-0.023466610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.92423	16.00635	-1.91789
y	-15.44418	14.02305	-1.42113
z	4.98126	-3.16075	1.82051
μ [Debye]			7.63054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41630708	Eh
Final Single Point Energy	-965.43977369
CPCM Dielectric	-0.0397659	Eh
Nuclear Repulsion	1822.80998354	Eh
Dispersion correction	-0.023466610	Eh

Report data

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