Allethrin_RS_CONF185_octanol

Title:	Allethrin_RS_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453719
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_CONF185_octanol
O	-0.057400	0.866367	0.495905
O	1.246912	1.296235	-1.261124
O	-3.502769	-1.484181	-1.410408
C	3.629008	1.227386	0.738143
C	3.384156	-0.196124	0.378615
C	2.216948	0.685278	0.848541
C	4.007070	2.241837	-0.312491
C	4.301150	1.487078	2.066900
C	3.476770	-0.701373	-1.012886
C	1.134332	0.996406	-0.096275
C	2.845486	-1.785075	-1.471736
C	-1.218847	1.044865	-0.318976
C	1.915695	-2.611102	-0.636913
C	3.029249	-2.255906	-2.881489
C	-1.494944	-0.129932	-1.250940
C	-2.406629	1.103036	0.605580
C	-3.350926	0.213335	0.263130
C	-2.881078	-0.594724	-0.869502
C	-2.437714	2.085575	1.714787
C	-4.674890	-0.039839	0.908432
C	-4.555681	-1.103848	1.960187
C	-5.121416	-2.302144	1.890816
H	3.667359	-0.917358	1.140722
H	1.873613	0.488323	1.857521
H	3.690031	3.241353	-0.009279
H	5.093309	2.264973	-0.419699
H	3.585513	2.045982	-1.293602
H	4.047337	2.477655	2.449741
H	4.011736	0.754622	2.821817
H	5.387033	1.440120	1.961060
H	4.131890	-0.162559	-1.691190
H	-1.136435	1.987906	-0.867947
H	0.997843	-2.837877	-1.185946
H	1.635936	-2.131189	0.300285
H	2.370036	-3.576165	-0.391361
H	3.743132	-1.642339	-3.431021
H	2.080306	-2.236610	-3.424344
H	3.380275	-3.290919	-2.911173
H	-0.784881	-0.948136	-1.105195
H	-1.458740	0.144241	-2.305931
H	-2.132664	3.074330	1.365736
H	-3.424287	2.168327	2.167567
H	-1.735432	1.800384	2.501791
H	-5.401582	-0.343693	0.151596
H	-5.050379	0.881944	1.360188
H	-3.942959	-0.850095	2.821145
H	-4.991054	-3.032787	2.679499
H	-5.730833	-2.599886	1.044789

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	1.337091
O1	C12	1.429983
O2	C10	1.208075
O3	C18	1.212523
C4	C6	1.516569
C4	C7	1.508600
C4	C8	1.511559
C4	C5	1.488487
C5	C9	1.483283
C5	H23	1.086825
C5	C6	1.536253
C6	H24	1.083841
C6	C10	1.470216
C7	H25	1.091551
C7	H26	1.091762
C7	H27	1.085656
C8	H28	1.091893
C8	H30	1.092039
C8	H29	1.090941
C9	H31	1.086093
C9	C11	1.335467
C11	C14	1.497616
C11	C13	1.497919
C12	C16	1.506325
C12	H32	1.094298
C12	C15	1.524774
C13	H35	1.094563
C13	H34	1.089459
C13	H33	1.093305
C14	H36	1.089990
C14	H38	1.093322
C14	H37	1.093415
C15	H40	1.090636
C15	H39	1.093110
C15	C18	1.510925
C16	C19	1.482123
C16	C17	1.341841
C17	C20	1.494454
C17	C18	1.468527
C19	H41	1.092030
C19	H43	1.092662
C19	H42	1.088662
C20	C21	1.500838
C20	H44	1.092341
C20	H45	1.093050
C21	H46	1.086769
C21	C22	1.326945
C22	H47	1.082984
C22	H48	1.084344

Solvation input


CPCM Dielectric	-0.03099253Eh
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	-965.42658298	Eh
Nuclear Repulsion	1834.52159437	Eh
Electronic Energy	-2799.94817735	Eh
One Electron Energy	-4955.73690435	Eh
Two Electron Energy	2155.78872700	Eh
Potential Energy	-1926.42260488	Eh
Kinetic Energy	960.99602190	Eh
Virial Ratio	2.00461038
Dispersion correction	-0.023789072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.12528	-12.25565	0.86963
y	-1.79211	2.98527	1.19317
z	5.11721	-3.22541	1.89180
μ [Debye]			6.09968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42658298	Eh
Final Single Point Energy	-965.45037205
CPCM Dielectric	-0.03099253	Eh
Nuclear Repulsion	1834.52159437	Eh
Dispersion correction	-0.023789072	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License