Allethrin_RR_CONF229_octanol

Title:	Allethrin_RR_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453527
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_octanol
O	0.064765	-0.932594	0.123139
O	0.828814	-2.987285	0.537792
O	-4.305056	-0.994451	1.691421
C	2.654501	-0.199399	1.743103
C	2.662472	0.270428	0.317027
C	2.352654	-1.181644	0.626065
C	3.955320	-0.416879	2.477352
C	1.545952	0.284564	2.647280
C	3.895027	0.607901	-0.419858
C	1.025426	-1.798972	0.433162
C	3.990514	1.567456	-1.345563
C	-1.254449	-1.439033	-0.096019
C	5.282524	1.834683	-2.055039
C	2.827631	2.438271	-1.746639
C	-2.041600	-1.701370	1.179130
C	-2.020330	-0.373570	-0.830022
C	-3.195537	-0.098331	-0.229698
C	-3.327069	-0.932823	0.978730
C	-1.473637	0.181176	-2.091327
C	-4.269206	0.797385	-0.634933
C	-4.126545	1.937411	-1.315471
C	-5.257049	2.816912	-1.722296
H	1.798901	0.869810	0.051003
H	3.149438	-1.893081	0.435954
H	3.804349	-1.087548	3.325692
H	4.730482	-0.857628	1.851541
H	4.339591	0.527536	2.868523
H	0.643702	0.569583	2.109086
H	1.275938	-0.478190	3.381205
H	1.880678	1.164798	3.199997
H	4.778934	0.017665	-0.197476
H	-1.195941	-2.334022	-0.722980
H	5.171838	1.704114	-3.135189
H	5.608089	2.867661	-1.903426
H	6.083983	1.177131	-1.717605
H	2.440652	3.020893	-0.908132
H	3.115384	3.147964	-2.522277
H	1.993367	1.854492	-2.141555
H	-1.526091	-1.309247	2.060012
H	-2.238562	-2.758328	1.359128
H	-2.267179	0.481888	-2.776269
H	-0.834095	-0.543889	-2.596214
H	-0.862432	1.066957	-1.899609
H	-5.267854	0.499691	-0.325915
H	-3.134180	2.284151	-1.585962
H	-6.220107	2.424508	-1.395984
H	-5.139546	3.822051	-1.310243
H	-5.288054	2.932919	-2.808517

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	1.330261
O1	C12	1.429978
O2	C10	1.209004
O3	C18	1.211687
C4	C5	1.501497
C4	C6	1.517791
C4	C8	1.510178
C4	C7	1.509486
C5	C9	1.475154
C5	C6	1.516577
C5	H23	1.084335
C6	C10	1.476428
C6	H24	1.084965
C7	H26	1.089392
C7	H25	1.091911
C7	H27	1.092062
C8	H29	1.092404
C8	H30	1.091948
C8	H28	1.088551
C9	C11	1.336710
C9	H31	1.085875
C11	C14	1.507142
C11	C13	1.498017
C12	H32	1.094307
C12	C16	1.503511
C12	C15	1.521326
C13	H33	1.093629
C13	H34	1.093628
C13	H35	1.090217
C14	H36	1.091923
C14	H37	1.089991
C14	H38	1.092132
C15	H40	1.090116
C15	H39	1.093372
C15	C18	1.511044
C16	C19	1.482399
C16	C17	1.348057
C17	C18	1.474441
C17	C20	1.455777
C19	H43	1.093131
C19	H41	1.090542
C19	H42	1.090708
C20	C21	1.335344
C20	H44	1.086928
C21	H45	1.085441
C21	C22	1.488982
C22	H46	1.089927
C22	H48	1.092838
C22	H47	1.092657

Solvation input


CPCM Dielectric	-0.03039760Eh
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	-965.43394331	Eh
Nuclear Repulsion	1806.12432730	Eh
Electronic Energy	-2771.55827061	Eh
One Electron Energy	-4898.04214973	Eh
Two Electron Energy	2126.48387912	Eh
Potential Energy	-1926.42866335	Eh
Kinetic Energy	960.99472003	Eh
Virial Ratio	2.00461940
Dispersion correction	-0.022563851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.65667	-14.16080	1.49588
y	18.24673	-16.37256	1.87418
z	-7.24128	5.63795	-1.60333
μ [Debye]			7.33204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43394331	Eh
Final Single Point Energy	-965.45650717
CPCM Dielectric	-0.0303976	Eh
Nuclear Repulsion	1806.1243273	Eh
Dispersion correction	-0.022563851	Eh

Report data

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