Phenothrin_RR_CONF57_octanol

Title:	Phenothrin_RR_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417340
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_RR_CONF57_octanol
O	0.447498	-2.048955	1.159688
O	-0.278319	-2.381276	-0.932806
O	3.278879	1.683246	-0.861527
C	-2.115646	0.056422	-0.034675
C	-2.918212	-1.204555	-0.154091
C	-1.646232	-1.217216	0.655208
C	-2.607202	1.152252	0.877544
C	-1.396005	0.577510	-1.252270
C	-4.215675	-1.377060	0.542664
C	-0.454433	-1.942879	0.177893
C	-5.416885	-1.354688	-0.041229
C	-6.670748	-1.544745	0.757169
C	-5.629303	-1.133693	-1.507139
C	1.692405	-2.678252	0.893331
C	2.751364	-1.718900	0.415193
C	2.464361	-0.417771	0.023604
C	4.064922	-2.179346	0.367330
C	3.493081	0.413827	-0.409100
C	5.078109	-1.342723	-0.070104
C	4.802780	-0.039579	-0.455531
C	2.219677	2.431642	-0.426256
C	1.905274	2.554799	0.921993
C	1.505846	3.133939	-1.386522
C	0.858266	3.382957	1.299349
C	0.470747	3.970837	-0.993355
C	0.137522	4.093382	0.348017
H	-2.837689	-1.689069	-1.122434
H	-1.760291	-1.208749	1.734180
H	-3.076144	0.769574	1.783232
H	-3.342588	1.774690	0.363108
H	-1.781290	1.799427	1.179063
H	-2.034922	1.290155	-1.777937
H	-1.129946	-0.202482	-1.963002
H	-0.481840	1.105859	-0.974276
H	-4.173183	-1.526770	1.617975
H	-7.237702	-2.408777	0.400347
H	-7.333255	-0.680685	0.658932
H	-6.466744	-1.692893	1.817665
H	-6.178639	-1.966762	-1.952307
H	-4.705135	-1.006681	-2.067274
H	-6.239027	-0.242192	-1.674135
H	1.573413	-3.497256	0.180528
H	2.001664	-3.119390	1.841397
H	1.451765	-0.037597	0.052444
H	4.294657	-3.192263	0.676307
H	6.098255	-1.702761	-0.103011
H	5.593637	0.618598	-0.792350
H	2.469934	2.017765	1.673898
H	1.763747	3.028967	-2.433002
H	0.611363	3.478566	2.348839
H	-0.082857	4.519521	-1.744056
H	-0.675622	4.739287	0.652033

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	1.420125
O1	C10	1.337405
O2	C10	1.207005
O3	C18	1.364550
O3	C21	1.368015
C4	C8	1.507300
C4	C7	1.508182
C4	C5	1.499478
C4	C6	1.522643
C5	H27	1.085784
C5	C6	1.507667
C5	C9	1.482780
C6	H28	1.085017
C6	C10	1.474721
C7	H30	1.092184
C7	H31	1.091732
C7	H29	1.089321
C8	H34	1.091848
C8	H33	1.088262
C8	H32	1.091972
C9	H35	1.086514
C9	C11	1.335791
C11	C13	1.497616
C11	C12	1.498577
C12	H36	1.093302
C12	H38	1.090054
C12	H37	1.093236
C13	H40	1.088104
C13	H39	1.092680
C13	H41	1.092898
C14	H43	1.090446
C14	C15	1.506773
C14	H42	1.092252
C15	C17	1.392744
C15	C16	1.388758
C16	C18	1.391780
C16	H44	1.081996
C17	H45	1.083626
C17	C19	1.384859
C18	C20	1.386739
C19	C20	1.386558
C19	H46	1.082316
C20	H47	1.082635
C21	C22	1.389889
C21	C23	1.387403
C22	C24	1.387252
C22	H48	1.082870
C23	H49	1.082891
C23	C25	1.387951
C24	C26	1.388959
C24	H50	1.082373
C25	H51	1.082166
C25	C26	1.387564
C26	H52	1.082045

Solvation input


CPCM Dielectric	-0.02528958Eh
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	-1117.86905094	Eh
Nuclear Repulsion	2299.63848141	Eh
Electronic Energy	-3417.50753235	Eh
One Electron Energy	-6088.71604087	Eh
Two Electron Energy	2671.20850852	Eh
Potential Energy	-2230.67093370	Eh
Kinetic Energy	1112.80188277	Eh
Virial Ratio	2.00455352
Dispersion correction	-0.027558186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.66302	30.99470	-0.66831
y	0.83550	-0.44068	0.39482
z	0.56527	0.52215	1.08742
μ [Debye]			3.39594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86905094	Eh
Final Single Point Energy	-1117.89660912
CPCM Dielectric	-0.02528958	Eh
Nuclear Repulsion	2299.63848141	Eh
Dispersion correction	-0.027558186	Eh

Report data

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