Allethrin_RR_CONF97_water

Title:	Allethrin_RR_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453612
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_CONF97_water
O	0.002447	0.573254	-0.757287
O	0.495565	2.691362	-1.290552
O	-4.011973	-1.631485	-1.447781
C	3.011332	0.142900	-1.393486
C	2.709569	0.012713	0.070177
C	2.254761	1.248136	-0.671284
C	4.416504	0.487397	-1.821359
C	2.307377	-0.772074	-2.365717
C	3.759101	0.157439	1.107125
C	0.845154	1.585408	-0.939777
C	4.233217	-0.830207	1.871963
C	-1.392026	0.736702	-1.032528
C	5.281612	-0.570159	2.910855
C	3.780474	-2.254621	1.774136
C	-1.932932	-0.458136	-1.794434
C	-2.174686	0.765197	0.252926
C	-3.209459	-0.105210	0.235174
C	-3.182520	-0.842495	-1.042252
C	-1.781556	1.711027	1.323593
C	-4.196189	-0.269444	1.291899
C	-5.198748	-1.153024	1.336390
C	-6.158155	-1.247719	2.471534
H	1.926542	-0.702536	0.298355
H	2.845088	2.142068	-0.499031
H	5.037736	-0.410367	-1.843627
H	4.417895	0.915010	-2.825668
H	4.894999	1.204868	-1.155636
H	2.125848	-0.270689	-3.318613
H	2.940128	-1.638215	-2.569549
H	1.356950	-1.150756	-1.995584
H	4.167695	1.154424	1.246553
H	-1.556560	1.666241	-1.581995
H	6.188015	-1.145705	2.705989
H	5.555472	0.483466	2.965773
H	4.936752	-0.880750	3.900712
H	4.640014	-2.917564	1.644963
H	3.285087	-2.570935	2.696388
H	3.096826	-2.437625	0.946406
H	-1.233623	-1.297467	-1.759045
H	-2.145834	-0.249895	-2.842576
H	-0.811913	1.429037	1.742257
H	-2.495483	1.748306	2.142758
H	-1.666964	2.719635	0.920999
H	-4.089981	0.405671	2.135896
H	-5.354126	-1.853880	0.526388
H	-5.934438	-0.530113	3.261257
H	-7.182252	-1.074232	2.132359
H	-6.147242	-2.249528	2.906987

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	1.329629
O1	C12	1.430744
O2	C10	1.211771
O3	C18	1.214476
C4	C6	1.521684
C4	C7	1.508729
C4	C5	1.500106
C4	C8	1.509292
C5	C6	1.510922
C5	C9	1.482472
C5	H23	1.084794
C6	H24	1.085021
C6	C10	1.474053
C7	H25	1.091973
C7	H27	1.089454
C7	H26	1.091555
C8	H30	1.087984
C8	H29	1.091843
C8	H28	1.091948
C9	H31	1.086448
C9	C11	1.336117
C11	C14	1.497832
C11	C13	1.498684
C12	C16	1.505244
C12	H32	1.092258
C12	C15	1.516812
C13	H35	1.093258
C13	H33	1.093064
C13	H34	1.090019
C14	H37	1.093623
C14	H38	1.089037
C14	H36	1.093155
C15	H40	1.089630
C15	H39	1.093052
C15	C18	1.508304
C16	C17	1.352286
C16	C19	1.481713
C17	C20	1.455086
C17	C18	1.475172
C19	H43	1.092018
C19	H41	1.093163
C19	H42	1.087250
C20	C21	1.337093
C20	H44	1.085998
C21	C22	1.489289
C21	H45	1.082333
C22	H48	1.092410
C22	H47	1.092663
C22	H46	1.090261

Solvation input


CPCM Dielectric	-0.03452495Eh
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	-965.42271056	Eh
Nuclear Repulsion	1788.55106941	Eh
Electronic Energy	-2753.97377996	Eh
One Electron Energy	-4863.10392856	Eh
Two Electron Energy	2109.13014859	Eh
Potential Energy	-1926.42084242	Eh
Kinetic Energy	960.99813187	Eh
Virial Ratio	2.00460415
Dispersion correction	-0.022054643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.32092	-15.75724	1.56368
y	-6.91508	6.73346	-0.18162
z	11.08263	-9.82976	1.25288
μ [Debye]			5.11387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42271056	Eh
Final Single Point Energy	-965.4447652
CPCM Dielectric	-0.03452495	Eh
Nuclear Repulsion	1788.55106941	Eh
Dispersion correction	-0.022054643	Eh

Report data

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