Allethrin_CONF43_octanol

Title:	Allethrin_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453363
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_CONF43_octanol
O	0.293736	1.673955	-0.671563
O	0.277085	-0.554840	-0.513512
O	4.595186	-0.188164	-1.312263
C	-2.551306	-0.213721	-1.840226
C	-2.689596	-0.475070	-0.372538
C	-1.769206	0.636642	-0.851800
C	-1.849267	-1.243125	-2.692271
C	-3.655975	0.499725	-2.583383
C	-3.901244	-0.133908	0.395922
C	-0.315490	0.486930	-0.665618
C	-4.416187	-0.828307	1.416777
C	1.708479	1.745015	-0.483732
C	-5.672359	-0.371564	2.096612
C	-3.842002	-2.099701	1.965692
C	2.569348	1.118253	-1.576665
C	2.205203	1.138632	0.805297
C	3.340224	0.446366	0.619148
C	3.640779	0.371788	-0.814454
C	1.499541	1.392045	2.083417
C	4.208597	-0.197370	1.646173
C	3.826902	-1.598939	2.022595
C	2.755909	-2.266667	1.612861
H	-2.157534	-1.358860	-0.037786
H	-2.136117	1.650429	-0.735059
H	-1.133997	-1.848406	-2.139856
H	-2.586826	-1.924744	-3.121225
H	-1.320404	-0.771034	-3.523171
H	-4.094901	1.319435	-2.016234
H	-3.275556	0.918970	-3.516834
H	-4.457975	-0.196290	-2.837584
H	-4.419596	0.771751	0.095067
H	1.886021	2.822066	-0.437036
H	-5.488902	-0.152346	3.152036
H	-6.092137	0.522833	1.635884
H	-6.438152	-1.151784	2.074222
H	-2.827669	-2.307352	1.629959
H	-3.828110	-2.073809	3.057847
H	-4.462611	-2.956117	1.686584
H	3.021214	1.864033	-2.232228
H	2.019002	0.425349	-2.215221
H	2.106760	1.123676	2.946429
H	0.580088	0.803380	2.138124
H	1.208816	2.440237	2.174650
H	5.243290	-0.206483	1.289390
H	4.228500	0.409575	2.556923
H	4.515876	-2.082953	2.708703
H	2.571298	-3.277478	1.954310
H	2.028414	-1.845680	0.930632

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	1.334249
O1	C12	1.428925
O2	C10	1.208125
O3	C18	1.213364
C4	C6	1.520455
C4	C8	1.510490
C4	C7	1.509474
C4	C5	1.497176
C5	H23	1.084543
C5	C6	1.520761
C5	C9	1.474793
C6	C10	1.473217
C6	H24	1.084443
C7	H27	1.092227
C7	H25	1.087722
C7	H26	1.092062
C8	H29	1.091703
C8	H28	1.089146
C8	H30	1.091906
C9	H31	1.086011
C9	C11	1.337722
C11	C13	1.499586
C11	C14	1.499146
C12	H32	1.092584
C12	C15	1.525919
C12	C16	1.508652
C13	H34	1.090151
C13	H33	1.093450
C13	H35	1.093473
C14	H37	1.092550
C14	H36	1.088442
C14	H38	1.093849
C15	H40	1.091215
C15	H39	1.090932
C15	C18	1.511999
C16	C17	1.342444
C16	C19	1.481812
C17	C18	1.466666
C17	C20	1.491056
C19	H41	1.088819
C19	H43	1.091582
C19	H42	1.093121
C20	H45	1.094643
C20	C21	1.500593
C20	H44	1.094517
C21	C22	1.326940
C21	H46	1.086139
C22	H47	1.082778
C22	H48	1.082550

Solvation input


CPCM Dielectric	-0.03035208Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42714175	Eh
Nuclear Repulsion	1836.85962726	Eh
Electronic Energy	-2802.28676901	Eh
One Electron Energy	-4960.53482606	Eh
Two Electron Energy	2158.24805704	Eh
Potential Energy	-1926.41500988	Eh
Kinetic Energy	960.98786813	Eh
Virial Ratio	2.00461949
Dispersion correction	-0.023681730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.52384	21.40001	-2.12382
y	-5.71067	7.39555	1.68488
z	6.67409	-5.64387	1.03022
μ [Debye]			7.37157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42714175	Eh
Final Single Point Energy	-965.45082348
CPCM Dielectric	-0.03035208	Eh
Nuclear Repulsion	1836.85962726	Eh
Dispersion correction	-0.023681730	Eh

Report data

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