Allethrin_RR_CONF229_water

Title:	Allethrin_RR_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453589
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_CONF229_water
O	0.075463	-0.941076	0.108749
O	0.827120	-2.991363	0.568523
O	-4.286908	-0.962671	1.699388
C	2.660382	-0.213666	1.752791
C	2.657202	0.267250	0.331014
C	2.357251	-1.188679	0.629135
C	3.965631	-0.431303	2.478316
C	1.553055	0.254386	2.666155
C	3.880636	0.616129	-0.415040
C	1.030119	-1.803546	0.440814
C	3.954681	1.573532	-1.345122
C	-1.248476	-1.441108	-0.099515
C	5.239102	1.861602	-2.059956
C	2.776984	2.427600	-1.739281
C	-2.029782	-1.685276	1.182457
C	-2.009940	-0.376622	-0.838918
C	-3.181688	-0.090282	-0.235796
C	-3.309705	-0.911365	0.979259
C	-1.464505	0.166591	-2.105015
C	-4.250562	0.809021	-0.645998
C	-4.099112	1.946550	-1.328739
C	-5.224858	2.829315	-1.740925
H	1.789188	0.864818	0.076556
H	3.155548	-1.895739	0.430236
H	3.821511	-1.113814	3.317709
H	4.740650	-0.857031	1.842485
H	4.342115	0.510956	2.880724
H	0.643138	0.526353	2.134909
H	1.301258	-0.513856	3.399840
H	1.880970	1.137554	3.217133
H	4.774279	0.040185	-0.194624
H	-1.199562	-2.340956	-0.719846
H	5.125703	1.724157	-3.138455
H	5.544200	2.901254	-1.914358
H	6.052707	1.220575	-1.720989
H	2.451063	3.074043	-0.921858
H	3.025169	3.075534	-2.579418
H	1.912298	1.830880	-2.036175
H	-1.507537	-1.283363	2.055028
H	-2.231549	-2.738653	1.375526
H	-2.257633	0.485185	-2.781464
H	-0.844899	-0.572329	-2.613795
H	-0.833201	1.039062	-1.916805
H	-5.252225	0.518288	-0.340243
H	-3.104360	2.286795	-1.598114
H	-6.189533	2.440128	-1.416486
H	-5.103974	3.834308	-1.331155
H	-5.250995	2.942186	-2.826984

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	1.328717
O1	C12	1.430462
O2	C10	1.211787
O3	C18	1.214967
C4	C5	1.500913
C4	C6	1.518269
C4	C8	1.509795
C4	C7	1.509115
C5	C9	1.474823
C5	C6	1.516106
C5	H23	1.084105
C6	C10	1.474722
C6	H24	1.084792
C7	H26	1.089119
C7	H25	1.091408
C7	H27	1.091570
C8	H29	1.091738
C8	H30	1.091371
C8	H28	1.088181
C9	C11	1.336845
C9	H31	1.085768
C11	C14	1.507237
C11	C13	1.497902
C12	H32	1.094043
C12	C16	1.503221
C12	C15	1.521022
C13	H33	1.093120
C13	H34	1.093234
C13	H35	1.089847
C14	H36	1.091922
C14	H37	1.089607
C14	H38	1.091743
C15	H40	1.089765
C15	H39	1.093460
C15	C18	1.509447
C16	C19	1.481749
C16	C17	1.348607
C17	C18	1.472048
C17	C20	1.455851
C19	H43	1.093240
C19	H41	1.090017
C19	H42	1.090308
C20	C21	1.335307
C20	H44	1.086895
C21	H45	1.085293
C21	C22	1.488783
C22	H46	1.089644
C22	H48	1.092221
C22	H47	1.092033

Solvation input


CPCM Dielectric	-0.03773716Eh
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	-965.42287354	Eh
Nuclear Repulsion	1807.93466531	Eh
Electronic Energy	-2773.35753884	Eh
One Electron Energy	-4901.62807464	Eh
Two Electron Energy	2128.27053580	Eh
Potential Energy	-1926.42842663	Eh
Kinetic Energy	961.00555310	Eh
Virial Ratio	2.00459656
Dispersion correction	-0.022633275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.54424	-13.94003	1.60421
y	18.17638	-16.19870	1.97769
z	-7.27648	5.53322	-1.74326
μ [Debye]			7.84412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42287354	Eh
Final Single Point Energy	-965.44550681
CPCM Dielectric	-0.03773716	Eh
Nuclear Repulsion	1807.93466531	Eh
Dispersion correction	-0.022633275	Eh

Report data

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