Allethrin_RS_CONF248_octanol

Title:	Allethrin_RS_CONF248_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453746
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_CONF248_octanol
O	0.258048	0.756031	0.569992
O	0.542267	2.526456	1.889512
O	-3.918541	1.910726	-1.181068
C	3.084691	1.180952	-0.415939
C	3.223024	0.255551	0.750009
C	2.458885	1.559892	0.918831
C	2.242540	0.814558	-1.613852
C	4.296995	2.003245	-0.788487
C	2.565304	-1.072659	0.866245
C	1.011455	1.666748	1.178001
C	2.874152	-2.148112	0.137326
C	-1.153436	0.809925	0.783738
C	3.901148	-2.148049	-0.951607
C	2.195819	-3.464425	0.367521
C	-1.854436	1.974656	0.094403
C	-1.760972	-0.425140	0.172963
C	-2.823151	-0.129672	-0.592630
C	-3.004083	1.325768	-0.640250
C	-1.217615	-1.769670	0.480875
C	-3.761894	-1.079454	-1.269240
C	-4.759983	-1.641717	-0.300393
C	-4.945090	-2.936878	-0.076615
H	4.193437	0.301226	1.240481
H	2.991063	2.330842	1.463871
H	2.894069	0.453128	-2.411652
H	1.511139	0.036320	-1.418910
H	1.714358	1.687562	-2.002882
H	4.005353	2.923014	-1.299757
H	4.887314	2.282591	0.085314
H	4.947753	1.442767	-1.463401
H	1.828133	-1.185522	1.655513
H	-1.352643	0.808007	1.860277
H	4.661992	-2.908922	-0.757381
H	4.410299	-1.192538	-1.063964
H	3.450207	-2.405759	-1.913566
H	1.465813	-3.419215	1.175717
H	2.921987	-4.243431	0.614525
H	1.679510	-3.801838	-0.535465
H	-1.198950	2.455020	-0.637557
H	-2.203563	2.746752	0.779122
H	-0.278934	-1.934276	-0.052653
H	-0.998733	-1.868899	1.545552
H	-1.904688	-2.564246	0.196448
H	-3.209179	-1.889257	-1.749827
H	-4.291469	-0.544682	-2.063225
H	-5.356679	-0.915185	0.243833
H	-5.687069	-3.288015	0.629504
H	-4.378149	-3.695779	-0.604150

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	1.428593
O1	C10	1.329174
O2	C10	1.210571
O3	C18	1.212804
C4	C5	1.494971
C4	C8	1.511502
C4	C6	1.522117
C4	C7	1.509456
C5	H23	1.088279
C5	C6	1.521090
C5	C9	1.486690
C6	H24	1.083811
C6	C10	1.474327
C7	H25	1.091607
C7	H27	1.091997
C7	H26	1.085635
C8	H29	1.090889
C8	H28	1.091983
C8	H30	1.092305
C9	C11	1.335406
C9	H31	1.085865
C11	C14	1.498601
C11	C13	1.496829
C12	C16	1.505833
C12	H32	1.094817
C12	C15	1.524199
C13	H34	1.088513
C13	H33	1.093405
C13	H35	1.093219
C14	H36	1.090015
C14	H38	1.093529
C14	H37	1.093243
C15	H39	1.093699
C15	C18	1.510781
C15	H40	1.089432
C16	C17	1.342259
C16	C19	1.482500
C17	C18	1.467416
C17	C20	1.497039
C19	H41	1.092186
C19	H43	1.088264
C19	H42	1.091464
C20	H45	1.094003
C20	H44	1.091897
C20	C21	1.500329
C21	C22	1.327322
C21	H46	1.086313
C22	H48	1.084272
C22	H47	1.082790

Solvation input


CPCM Dielectric	-0.02975768Eh
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	-965.42288723	Eh
Nuclear Repulsion	1864.47765935	Eh
Electronic Energy	-2829.90054658	Eh
One Electron Energy	-5014.59654655	Eh
Two Electron Energy	2184.69599998	Eh
Potential Energy	-1926.41854055	Eh
Kinetic Energy	960.99565332	Eh
Virial Ratio	2.00460692
Dispersion correction	-0.026402580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.79690	-13.74960	2.04730
y	-17.32183	15.05059	-2.27124
z	-6.31644	6.13876	-0.17768
μ [Debye]			7.78534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42288723	Eh
Final Single Point Energy	-965.44928981
CPCM Dielectric	-0.02975768	Eh
Nuclear Repulsion	1864.47765935	Eh
Dispersion correction	-0.026402580	Eh

Report data

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