Allethrin_RR_CONF227_water

Title:	Allethrin_RR_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453588
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_RR_CONF227_water
O	0.122988	-0.821255	0.217756
O	1.034522	-2.800789	0.695109
O	-4.284272	-1.163164	1.582139
C	2.563910	0.152131	1.948823
C	2.558871	0.613790	0.530585
C	2.390384	-0.863986	0.828797
C	3.869100	0.060495	2.700879
C	1.393688	0.512732	2.831503
C	3.763975	1.103357	-0.183961
C	1.135613	-1.597812	0.587201
C	3.844313	1.219113	-1.512625
C	-1.138340	-1.426070	-0.074178
C	5.061510	1.781613	-2.178822
C	2.736136	0.816607	-2.438357
C	-1.968908	-1.751603	1.158176
C	-1.933357	-0.404354	-0.838924
C	-3.141680	-0.191187	-0.281139
C	-3.278984	-1.044049	0.910478
C	-1.365376	0.186878	-2.073183
C	-4.231391	0.671255	-0.716977
C	-4.088872	1.855311	-1.317284
C	-5.221561	2.715056	-1.757469
H	1.638488	1.107973	0.235328
H	3.259780	-1.491700	0.666756
H	4.134067	1.028027	3.131681
H	3.785067	-0.653516	3.521960
H	4.696252	-0.262512	2.069121
H	0.471340	0.672943	2.276304
H	1.210331	-0.262583	3.577714
H	1.610629	1.438314	3.368011
H	4.612009	1.418233	0.417068
H	-0.980876	-2.307649	-0.702099
H	4.805948	2.650874	-2.790331
H	5.820521	2.087522	-1.459039
H	5.510268	1.050561	-2.856176
H	2.238229	1.696688	-2.855426
H	3.128453	0.253467	-3.288254
H	1.974718	0.203562	-1.957825
H	-1.514503	-1.352941	2.069047
H	-2.121018	-2.820299	1.308186
H	-0.720411	-0.527699	-2.586080
H	-0.753254	1.062739	-1.843563
H	-2.145871	0.511445	-2.760995
H	-5.234655	0.312857	-0.502796
H	-3.093751	2.253081	-1.489855
H	-5.170975	2.903123	-2.832090
H	-6.188253	2.263682	-1.536184
H	-5.179988	3.693098	-1.273389

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	1.328510
O1	C12	1.428977
O2	C10	1.212030
O3	C18	1.214875
C4	C8	1.509495
C4	C7	1.509141
C4	C5	1.491494
C4	C6	1.522190
C5	C6	1.516951
C5	C9	1.484091
C5	H23	1.085587
C6	C10	1.473540
C6	H24	1.084496
C7	H26	1.091351
C7	H27	1.089785
C7	H25	1.091749
C8	H29	1.091588
C8	H30	1.091607
C8	H28	1.088411
C9	H31	1.086068
C9	C11	1.336114
C11	C14	1.499015
C11	C13	1.497262
C12	H32	1.093737
C12	C16	1.503593
C12	C15	1.521352
C13	H34	1.089847
C13	H33	1.093101
C13	H35	1.092991
C14	H36	1.093801
C14	H37	1.092412
C14	H38	1.089262
C15	H40	1.089840
C15	H39	1.093207
C15	C18	1.509399
C16	C19	1.481740
C16	C17	1.347816
C17	C18	1.471794
C17	C20	1.456445
C19	H42	1.092955
C19	H43	1.089771
C19	H41	1.090717
C20	C21	1.335166
C20	H44	1.086674
C21	H45	1.085480
C21	C22	1.488593
C22	H46	1.092126
C22	H47	1.089587
C22	H48	1.092075

Solvation input


CPCM Dielectric	-0.03714581Eh
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	-965.42238075	Eh
Nuclear Repulsion	1821.35042721	Eh
Electronic Energy	-2786.77280797	Eh
One Electron Energy	-4928.43151509	Eh
Two Electron Energy	2141.65870712	Eh
Potential Energy	-1926.44025814	Eh
Kinetic Energy	961.01787738	Eh
Virial Ratio	2.00458316
Dispersion correction	-0.023667967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.66372	-13.10184	1.56188
y	16.33988	-14.33360	2.00628
z	-8.30085	6.50992	-1.79093
μ [Debye]			7.90497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42238075	Eh
Final Single Point Energy	-965.44604872
CPCM Dielectric	-0.03714581	Eh
Nuclear Repulsion	1821.35042721	Eh
Dispersion correction	-0.023667967	Eh

Report data

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