Phenothrin_RR_CONF351_octanol

Title:	Phenothrin_RR_CONF351_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461788
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF351_octanol
O	0.323735	-2.922167	0.209645
O	0.665348	-2.698042	-1.982231
O	1.861622	1.720241	1.429345
C	-2.670639	-2.650818	-0.341035
C	-2.097423	-1.298648	-0.045590
C	-1.470147	-2.169684	-1.131422
C	-3.956538	-2.756059	-1.128051
C	-2.546038	-3.733339	0.704905
C	-2.731714	-0.024756	-0.431207
C	-0.074447	-2.631580	-1.028006
C	-2.760371	1.074223	0.329770
C	-3.391084	2.340205	-0.162123
C	-2.160928	1.133871	1.710115
C	1.730104	-3.043439	0.437250
C	2.401074	-1.704822	0.306359
C	1.839687	-0.595190	0.934232
C	3.552454	-1.548996	-0.452917
C	2.427632	0.647268	0.787017
C	4.146414	-0.298715	-0.574693
C	3.584667	0.810181	0.036763
C	1.206005	2.662937	0.691457
C	0.803684	2.464013	-0.624394
C	0.917461	3.857641	1.342655
C	0.127094	3.481149	-1.286444
C	0.236526	4.858752	0.669107
C	-0.157323	4.680888	-0.651513
H	-1.524285	-1.259688	0.874572
H	-1.702819	-1.870654	-2.147650
H	-4.020954	-2.035688	-1.942996
H	-4.818146	-2.597295	-0.476225
H	-4.054316	-3.751560	-1.565847
H	-2.416233	-4.714391	0.243134
H	-3.463395	-3.771111	1.296239
H	-1.724033	-3.575034	1.398380
H	-3.181384	0.020239	-1.418686
H	-4.231817	2.633813	0.472901
H	-3.757237	2.250182	-1.185090
H	-2.679367	3.169932	-0.130395
H	-2.447961	2.051143	2.224668
H	-1.068887	1.116735	1.680593
H	-2.476056	0.298962	2.337650
H	2.179151	-3.780766	-0.230250
H	1.810664	-3.423548	1.455732
H	0.940460	-0.688545	1.532202
H	3.985712	-2.403911	-0.957191
H	5.045565	-0.184506	-1.165933
H	4.037367	1.788484	-0.067312
H	1.003356	1.533720	-1.140294
H	1.227790	3.997576	2.370809
H	-0.182189	3.323058	-2.311774
H	0.017611	5.786933	1.181405
H	-0.683266	5.466924	-1.177038

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	C14	1.429820
O1	C10	1.332205
O2	C10	1.209239
O3	C21	1.364913
O3	C18	1.372670
C4	C5	1.498075
C4	C8	1.510420
C4	C7	1.511293
C4	C6	1.515712
C5	C9	1.474390
C5	H27	1.084759
C5	C6	1.526830
C6	H28	1.084562
C6	C10	1.473778
C7	H30	1.091994
C7	H31	1.091901
C7	H29	1.089596
C8	H33	1.092084
C8	H32	1.092037
C8	H34	1.087042
C9	C11	1.337035
C9	H35	1.085975
C11	C13	1.506068
C11	C12	1.497487
C12	H38	1.093615
C12	H37	1.090245
C12	H36	1.093752
C13	H39	1.090202
C13	H40	1.092574
C13	H41	1.090953
C14	H43	1.090082
C14	C15	1.503073
C14	H42	1.091261
C15	C16	1.393077
C15	C17	1.387969
C16	H44	1.083925
C16	C18	1.382409
C17	C19	1.389540
C17	H45	1.082998
C18	C20	1.388579
C19	H46	1.082165
C19	C20	1.385312
C20	H47	1.082980
C21	C23	1.390911
C21	C22	1.390287
C22	H48	1.082343
C22	C24	1.389478
C23	H49	1.083045
C23	C25	1.385483
C24	C26	1.386868
C24	H50	1.082567
C25	C26	1.389529
C25	H51	1.082540
C26	H52	1.081964

Solvation input


CPCM Dielectric	-0.02631223Eh
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	-1117.86529567	Eh
Nuclear Repulsion	2363.88953842	Eh
Electronic Energy	-3481.75483409	Eh
One Electron Energy	-6217.27733979	Eh
Two Electron Energy	2735.52250570	Eh
Potential Energy	-2230.67260482	Eh
Kinetic Energy	1112.80730915	Eh
Virial Ratio	2.00454525
Dispersion correction	-0.029453671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.25345	22.74015	-0.51330
y	-0.89658	0.97037	0.07380
z	1.30006	-0.57877	0.72129
μ [Debye]			2.25802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86529567	Eh
Final Single Point Energy	-1117.89474934
CPCM Dielectric	-0.02631223	Eh
Nuclear Repulsion	2363.88953842	Eh
Dispersion correction	-0.029453671	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License