Allethrin_RS_CONF108_water

Title:	Allethrin_RS_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453779
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_RS_CONF108_water
O	0.240821	0.910475	0.569836
O	1.036837	2.273740	2.153080
O	-3.760035	1.408607	-1.506571
C	2.987096	1.314089	-0.747694
C	2.965885	-0.023515	-0.089776
C	2.570644	1.219106	0.712699
C	1.993085	1.671347	-1.825593
C	4.338342	1.950870	-0.973021
C	2.038091	-1.109449	-0.483764
C	1.223262	1.525297	1.217148
C	1.962908	-2.296967	0.124847
C	-1.124293	1.181149	0.903994
C	2.740907	-2.646190	1.357083
C	1.078761	-3.387340	-0.398666
C	-1.815268	1.999017	-0.180081
C	-1.850007	-0.137092	0.928166
C	-2.884265	-0.156151	0.073677
C	-2.939809	1.112297	-0.659380
C	-1.390364	-1.222106	1.824988
C	-3.822406	-1.279321	-0.199399
C	-3.311279	-2.261694	-1.214051
C	-2.116375	-2.245382	-1.792471
H	3.942798	-0.380697	0.222110
H	3.325663	1.562179	1.410331
H	1.800462	2.745633	-1.825145
H	2.412320	1.416635	-2.800815
H	1.035969	1.164233	-1.744632
H	4.258709	3.039067	-1.003001
H	5.047266	1.688900	-0.187004
H	4.760377	1.622153	-1.924764
H	1.424409	-0.949628	-1.364720
H	-1.183154	1.660781	1.882326
H	3.547350	-3.346723	1.124786
H	2.099450	-3.147325	2.084659
H	3.182632	-1.781135	1.848009
H	1.648866	-4.305767	-0.561788
H	0.603419	-3.116615	-1.340564
H	0.292859	-3.636055	0.319631
H	-1.143117	2.234456	-1.007764
H	-2.212034	2.944009	0.193082
H	-1.239857	-0.846111	2.838827
H	-2.091167	-2.053558	1.861719
H	-0.425929	-1.610875	1.489524
H	-4.782709	-0.886113	-0.545489
H	-4.049581	-1.819525	0.724388
H	-4.009886	-3.051496	-1.471802
H	-1.839566	-3.005549	-2.511385
H	-1.372024	-1.487106	-1.578710

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	1.431245
O1	C10	1.327482
O2	C10	1.212803
O3	C18	1.215855
C4	C6	1.521579
C4	C8	1.510671
C4	C7	1.509158
C4	C5	1.490802
C5	C6	1.531107
C5	C9	1.481648
C5	H23	1.085915
C6	C10	1.470938
C6	H24	1.083717
C7	H27	1.086182
C7	H26	1.091647
C7	H25	1.091418
C8	H29	1.090424
C8	H28	1.091519
C8	H30	1.091780
C9	C11	1.336510
C9	H31	1.085464
C11	C13	1.498548
C11	C14	1.498231
C12	H32	1.091167
C12	C16	1.504993
C12	C15	1.523671
C13	H35	1.088324
C13	H34	1.091774
C13	H33	1.093187
C14	H36	1.093223
C14	H37	1.089226
C14	H38	1.093367
C15	H40	1.090726
C15	H39	1.091915
C15	C18	1.510163
C16	C17	1.341717
C16	C19	1.480816
C17	C18	1.466089
C17	C20	1.488687
C19	H43	1.092617
C19	H42	1.088020
C19	H41	1.091739
C20	H44	1.093880
C20	H45	1.093989
C20	C21	1.501941
C21	C22	1.327641
C21	H46	1.085484
C22	H47	1.082273
C22	H48	1.083852

Solvation input


CPCM Dielectric	-0.03840484Eh
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	-965.41272469	Eh
Nuclear Repulsion	1912.66043930	Eh
Electronic Energy	-2878.07316399	Eh
One Electron Energy	-5111.15477094	Eh
Two Electron Energy	2233.08160695	Eh
Potential Energy	-1926.43000787	Eh
Kinetic Energy	961.01728318	Eh
Virial Ratio	2.00457374
Dispersion correction	-0.027806065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.48507	-12.09691	1.38816
y	-14.36627	12.63922	-1.72706
z	-3.48904	4.10095	0.61191
μ [Debye]			5.84290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41272469	Eh
Final Single Point Energy	-965.44053075
CPCM Dielectric	-0.03840484	Eh
Nuclear Repulsion	1912.6604393	Eh
Dispersion correction	-0.027806065	Eh

Report data

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