Phenothrin_RS_CONF131_octanol

Title:	Phenothrin_RS_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406072
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF131_octanol
O	-1.726597	1.850326	-0.838734
O	-1.062588	1.014278	1.123176
O	2.981933	0.495743	-2.049697
C	-1.896406	-1.693317	-0.279282
C	-3.052897	-1.316782	0.592453
C	-2.453980	-0.280239	-0.356296
C	-2.195451	-2.559435	-1.479920
C	-0.533202	-1.959490	0.308845
C	-2.966643	-1.229725	2.061941
C	-1.680229	0.888593	0.093631
C	-3.934803	-1.567466	2.922342
C	-3.708831	-1.459009	4.401078
C	-5.295990	-2.070345	2.548574
C	-0.987467	3.041293	-0.616446
C	0.482682	2.904671	-0.915481
C	1.055499	1.719058	-1.350254
C	1.287426	4.033925	-0.765519
C	2.420532	1.667336	-1.607270
C	2.641014	3.974160	-1.047856
C	3.224003	2.783301	-1.464479
C	3.001227	-0.577687	-1.204537
C	3.044015	-1.835889	-1.794103
C	3.019643	-0.446695	0.179301
C	3.111553	-2.965595	-0.992912
C	3.082937	-1.588390	0.967169
C	3.128867	-2.849833	0.391070
H	-4.008840	-1.668445	0.221429
H	-3.051371	-0.080524	-1.238193
H	-2.167674	-3.616456	-1.206538
H	-1.458043	-2.402122	-2.270068
H	-3.181267	-2.351684	-1.897974
H	0.243106	-1.776025	-0.436734
H	-0.462293	-3.008947	0.601872
H	-0.296648	-1.362396	1.184841
H	-2.031116	-0.885389	2.484676
H	-3.837665	-2.428056	4.891475
H	-4.435767	-0.783601	4.860755
H	-2.711185	-1.091486	4.641778
H	-5.462579	-3.067850	2.964308
H	-5.472795	-2.129496	1.476620
H	-6.071761	-1.428485	2.974672
H	-1.132605	3.406674	0.403282
H	-1.431242	3.777430	-1.287871
H	0.465256	0.824756	-1.507909
H	0.848982	4.966304	-0.429301
H	3.254624	4.858317	-0.933711
H	4.284457	2.725255	-1.674177
H	3.027784	-1.925097	-2.873362
H	2.992136	0.527840	0.649997
H	3.144662	-3.942872	-1.457351
H	3.098819	-1.482949	2.044475
H	3.177766	-3.733428	1.013575

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	1.340293
O1	C14	1.419200
O2	C10	1.207162
O3	C18	1.372422
O3	C21	1.366353
C4	C8	1.508332
C4	C5	1.496386
C4	C7	1.510338
C4	C6	1.521055
C5	C9	1.474589
C5	C6	1.527497
C5	H27	1.084045
C6	C10	1.472173
C6	H28	1.083746
C7	H29	1.092155
C7	H31	1.090762
C7	H30	1.092178
C8	H32	1.091880
C8	H34	1.086208
C8	H33	1.091903
C9	H35	1.082813
C9	C11	1.338541
C11	C12	1.499829
C11	C13	1.498473
C12	H36	1.093682
C12	H38	1.090095
C12	H37	1.093579
C13	H40	1.088046
C13	H41	1.093327
C13	H39	1.093436
C14	H42	1.092892
C14	H43	1.090709
C14	C15	1.506461
C15	C17	1.394746
C15	C16	1.386660
C16	C18	1.389981
C16	H44	1.083060
C17	C19	1.384011
C17	H45	1.083793
C18	C20	1.382510
C19	H46	1.082257
C19	C20	1.389819
C20	H47	1.082546
C21	C23	1.390146
C21	C22	1.390141
C22	C24	1.386616
C22	H48	1.083061
C23	H49	1.082603
C23	C25	1.388600
C24	C26	1.388923
C24	H50	1.082530
C25	C26	1.387529
C25	H51	1.082570
C26	H52	1.081963

Solvation input


CPCM Dielectric	-0.02584301Eh
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	-1117.86755106	Eh
Nuclear Repulsion	2313.52647368	Eh
Electronic Energy	-3431.39402474	Eh
One Electron Energy	-6117.10603205	Eh
Two Electron Energy	2685.71200731	Eh
Potential Energy	-2230.65888681	Eh
Kinetic Energy	1112.79133576	Eh
Virial Ratio	2.00456170
Dispersion correction	-0.027085096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.55637	19.67544	-0.88093
y	-16.55230	16.48712	-0.06518
z	12.90398	-13.14180	-0.23782
μ [Debye]			2.32522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86755106	Eh
Final Single Point Energy	-1117.89463615
CPCM Dielectric	-0.02584301	Eh
Nuclear Repulsion	2313.52647368	Eh
Dispersion correction	-0.027085096	Eh

Report data

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