Allethrin_RS_CONF231_water

Title:	Allethrin_RS_CONF231_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453835
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_CONF231_water
O	-0.018512	0.994073	0.733325
O	1.141889	2.248395	-0.699202
O	-2.956922	-1.162989	-1.741304
C	3.716691	1.099661	0.558781
C	3.072474	-0.190782	0.164643
C	2.274614	0.876385	0.926802
C	4.149840	2.102234	-0.483596
C	4.669233	1.041803	1.731150
C	2.725660	-0.523107	-1.240626
C	1.121364	1.471513	0.226734
C	1.802951	-1.424330	-1.592204
C	-1.248245	1.381716	0.100764
C	0.981526	-2.192813	-0.602854
C	1.524487	-1.740375	-3.029247
C	-1.466346	0.685349	-1.236857
C	-2.341548	0.857499	0.997382
C	-3.063874	-0.100526	0.396819
C	-2.553710	-0.322535	-0.961204
C	-2.491750	1.388467	2.372543
C	-4.160964	-0.938279	0.967657
C	-3.577334	-2.182405	1.573218
C	-3.737414	-3.407935	1.089946
H	3.321013	-1.045567	0.786960
H	2.071954	0.632946	1.964057
H	4.126357	3.114375	-0.076616
H	5.181086	1.891890	-0.773422
H	3.551282	2.096806	-1.389537
H	4.742461	2.014133	2.221805
H	4.350356	0.314817	2.479212
H	5.670291	0.760806	1.399017
H	3.276082	-0.015106	-2.026659
H	-1.291743	2.470578	0.024231
H	1.092918	-1.838675	0.420276
H	1.254319	-3.251678	-0.621418
H	-0.079370	-2.146899	-0.862016
H	2.150298	-1.161631	-3.708199
H	0.478335	-1.538474	-3.275012
H	1.689980	-2.800701	-3.236803
H	-0.574645	0.202116	-1.638407
H	-1.816531	1.388832	-1.995184
H	-1.635412	1.109928	2.990498
H	-2.523980	2.479649	2.357559
H	-3.391085	1.021131	2.862634
H	-4.878269	-1.199301	0.187054
H	-4.704075	-0.376289	1.730881
H	-2.961002	-2.029240	2.454510
H	-3.273793	-4.264329	1.562727
H	-4.334678	-3.601791	0.206668

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	1.436191
O1	C10	1.335627
O2	C10	1.208853
O3	C18	1.215524
C4	C8	1.511666
C4	C6	1.504951
C4	C7	1.509742
C4	C5	1.495193
C5	C9	1.485093
C5	H23	1.086143
C5	C6	1.535028
C6	H24	1.084542
C6	C10	1.474537
C7	H25	1.091152
C7	H26	1.091656
C7	H27	1.085832
C8	H28	1.091572
C8	H30	1.091508
C8	H29	1.090774
C9	C11	1.336863
C9	H31	1.085761
C11	C13	1.498038
C11	C14	1.497504
C12	H32	1.092415
C12	C15	1.523721
C12	C16	1.507992
C13	H33	1.088401
C13	H34	1.093598
C13	H35	1.093057
C14	H38	1.093050
C14	H36	1.089752
C14	H37	1.093434
C15	H40	1.092052
C15	H39	1.090820
C15	C18	1.508037
C16	C17	1.341731
C16	C19	1.481741
C17	C20	1.493751
C17	C18	1.467577
C19	H41	1.092139
C19	H42	1.091761
C19	H43	1.088085
C20	C21	1.501725
C20	H45	1.092389
C20	H44	1.091788
C21	H46	1.086278
C21	C22	1.327065
C22	H47	1.082533
C22	H48	1.083736

Solvation input


CPCM Dielectric	-0.03719591Eh
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	-965.41360715	Eh
Nuclear Repulsion	1886.83561440	Eh
Electronic Energy	-2852.24922155	Eh
One Electron Energy	-5060.48399282	Eh
Two Electron Energy	2208.23477127	Eh
Potential Energy	-1926.41786363	Eh
Kinetic Energy	961.00425648	Eh
Virial Ratio	2.00458827
Dispersion correction	-0.026145858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.83241	-10.45475	0.37766
y	-5.54626	6.12385	0.57758
z	3.74496	-1.46219	2.28277
μ [Debye]			6.06168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41360715	Eh
Final Single Point Energy	-965.43975301
CPCM Dielectric	-0.03719591	Eh
Nuclear Repulsion	1886.8356144	Eh
Dispersion correction	-0.026145858	Eh

Report data

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