Allethrin_RS_CONF6_octanol

Title:	Allethrin_RS_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453762
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_CONF6_octanol
O	0.038486	1.578027	1.333506
O	0.178215	0.682024	-0.709663
O	-3.931823	1.752849	-1.163269
C	3.206215	1.335353	-0.570809
C	3.057262	0.016595	0.106876
C	2.167052	1.199379	0.524392
C	2.811235	1.524906	-2.014580
C	4.410107	2.165409	-0.186851
C	2.506956	-1.182482	-0.567940
C	0.720460	1.121226	0.275653
C	2.158104	-2.311395	0.056541
C	-1.388103	1.493261	1.337824
C	2.229373	-2.488439	1.542983
C	1.664756	-3.502902	-0.705533
C	-2.117454	2.367942	0.323069
C	-1.908497	0.098428	1.100555
C	-2.909957	0.083617	0.207828
C	-3.107801	1.431922	-0.331985
C	-1.328139	-1.061432	1.818768
C	-3.658939	-1.112921	-0.288108
C	-2.817202	-1.901323	-1.248359
C	-2.448131	-3.164197	-1.069993
H	3.809272	-0.197402	0.860610
H	2.429101	1.655949	1.471703
H	2.528405	2.563478	-2.197387
H	3.666680	1.303715	-2.656472
H	1.986325	0.899051	-2.341343
H	4.684799	2.029388	0.860276
H	5.274645	1.888471	-0.793835
H	4.220307	3.229003	-0.345645
H	2.419040	-1.149985	-1.649051
H	-1.643977	1.794388	2.356249
H	2.325352	-1.548097	2.083558
H	3.079556	-3.118814	1.819673
H	1.338163	-2.997229	1.917167
H	1.684577	-3.341560	-1.783450
H	0.637003	-3.747896	-0.421633
H	2.264894	-4.390153	-0.485866
H	-1.457113	2.801367	-0.429673
H	-2.643810	3.198752	0.796307
H	-0.985945	-0.789266	2.817890
H	-2.037928	-1.883221	1.906445
H	-0.460900	-1.443299	1.272738
H	-4.573728	-0.782864	-0.788425
H	-3.965618	-1.747729	0.546744
H	-2.494444	-1.373160	-2.141090
H	-1.841381	-3.682437	-1.801768
H	-2.748133	-3.731278	-0.195997

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	1.338958
O1	C12	1.429112
O2	C10	1.207384
O3	C18	1.213688
C4	C5	1.490157
C4	C6	1.515854
C4	C8	1.511877
C4	C7	1.508779
C5	C6	1.538106
C5	H23	1.086015
C5	C9	1.481890
C6	C10	1.469900
C6	H24	1.083755
C7	H26	1.092125
C7	H25	1.091807
C7	H27	1.085792
C8	H30	1.092004
C8	H28	1.091069
C8	H29	1.092039
C9	C11	1.336458
C9	H31	1.085166
C11	C13	1.498644
C11	C14	1.497945
C12	C15	1.525368
C12	H32	1.092400
C12	C16	1.507536
C13	H33	1.088888
C13	H35	1.092308
C13	H34	1.093957
C14	H38	1.093450
C14	H36	1.090105
C14	H37	1.094028
C15	H40	1.091444
C15	H39	1.091113
C15	C18	1.511958
C16	C17	1.341679
C16	C19	1.482539
C17	C18	1.465765
C17	C20	1.496205
C19	H41	1.090603
C19	H43	1.093652
C19	H42	1.089415
C20	H44	1.093661
C20	C21	1.500727
C20	H45	1.092708
C21	C22	1.327734
C21	H46	1.086323
C22	H48	1.084182
C22	H47	1.082688

Solvation input


CPCM Dielectric	-0.03090166Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42214187	Eh
Nuclear Repulsion	1909.79142063	Eh
Electronic Energy	-2875.21356251	Eh
One Electron Energy	-5106.65234440	Eh
Two Electron Energy	2231.43878189	Eh
Potential Energy	-1926.41991060	Eh
Kinetic Energy	960.99776872	Eh
Virial Ratio	2.00460394
Dispersion correction	-0.026862204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.58483	-14.69604	1.88879
y	-13.83057	13.23183	-0.59875
z	0.96883	1.32676	2.29560
μ [Debye]			7.70789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42214187	Eh
Final Single Point Energy	-965.44900408
CPCM Dielectric	-0.03090166	Eh
Nuclear Repulsion	1909.79142063	Eh
Dispersion correction	-0.026862204	Eh

Report data

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