Phenothrin_RR_CONF31_octanol

Title:	Phenothrin_RR_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417402
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_CONF31_octanol
O	0.645116	-2.152566	-1.386209
O	0.176985	-2.520023	0.765991
O	2.999691	2.135226	0.180484
C	-2.777408	-2.525173	-0.307859
C	-2.487840	-1.193626	0.316679
C	-1.536109	-1.754676	-0.724712
C	-3.856727	-2.639205	-1.357588
C	-2.670139	-3.756982	0.557088
C	-3.257318	0.026328	0.001761
C	-0.179542	-2.179681	-0.336384
C	-3.749776	0.879047	0.905710
C	-4.492054	2.109766	0.482622
C	-3.576432	0.695863	2.389675
C	2.014063	-2.496323	-1.164898
C	2.730339	-1.492955	-0.303789
C	2.515424	-0.132374	-0.496701
C	3.620184	-1.920588	0.673562
C	3.157469	0.786621	0.321701
C	4.288175	-0.990335	1.456834
C	4.050798	0.365235	1.298234
C	1.801419	2.681462	-0.185888
C	1.860679	3.838177	-0.952069
C	0.575436	2.169517	0.224901
C	0.686955	4.483627	-1.312628
C	-0.590614	2.817923	-0.157510
C	-0.544248	3.973892	-0.924307
H	-2.115387	-1.257412	1.334521
H	-1.597114	-1.304040	-1.709309
H	-4.840218	-2.723266	-0.889632
H	-3.702222	-3.533964	-1.964011
H	-3.882985	-1.786651	-2.035327
H	-2.362784	-4.626092	-0.028139
H	-3.647226	-3.982538	0.988639
H	-1.971319	-3.643904	1.382365
H	-3.419072	0.242732	-1.050061
H	-4.016245	3.011608	0.879085
H	-5.513661	2.107439	0.872521
H	-4.545730	2.207883	-0.601967
H	-4.236169	1.360556	2.947457
H	-2.555955	0.925404	2.706278
H	-3.791706	-0.322245	2.714872
H	2.450129	-2.526176	-2.164609
H	2.095760	-3.499502	-0.739131
H	1.841627	0.206153	-1.274423
H	3.783591	-2.979456	0.831006
H	4.980802	-1.323396	2.218782
H	4.550624	1.092610	1.925222
H	2.821970	4.229958	-1.260265
H	0.515920	1.278207	0.836744
H	0.739668	5.384762	-1.909961
H	-1.543989	2.410378	0.154524
H	-1.459794	4.472979	-1.213311

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	1.335263
O1	C14	1.428693
O2	C10	1.207549
O3	C18	1.365127
O3	C21	1.366916
C4	C8	1.508971
C4	C5	1.498971
C4	C6	1.519294
C4	C7	1.509922
C5	H27	1.085722
C5	C6	1.518244
C5	C9	1.476332
C6	H28	1.084539
C6	C10	1.473670
C7	H30	1.091886
C7	H31	1.089435
C7	H29	1.092384
C8	H32	1.091929
C8	H33	1.091701
C8	H34	1.087299
C9	H35	1.085967
C9	C11	1.336701
C11	C13	1.505243
C11	C12	1.498215
C12	H37	1.093484
C12	H38	1.090340
C12	H36	1.094027
C13	H41	1.090248
C13	H40	1.092840
C13	H39	1.090041
C14	C15	1.503764
C14	H43	1.092850
C14	H42	1.091085
C15	C17	1.389212
C15	C16	1.390893
C16	H44	1.083261
C16	C18	1.388004
C17	H45	1.082909
C17	C19	1.387479
C18	C20	1.388963
C19	H46	1.082232
C19	C20	1.385306
C20	H47	1.082596
C21	C22	1.388717
C21	C23	1.390636
C22	H48	1.082847
C22	C24	1.387169
C23	C25	1.387927
C23	H49	1.082741
C24	H50	1.082418
C24	C26	1.387978
C25	C26	1.387945
C25	H51	1.082766
C26	H52	1.082052

Solvation input


CPCM Dielectric	-0.02497206Eh
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	-1117.86868540	Eh
Nuclear Repulsion	2314.48705276	Eh
Electronic Energy	-3432.35573816	Eh
One Electron Energy	-6118.57173176	Eh
Two Electron Energy	2686.21599360	Eh
Potential Energy	-2230.66999494	Eh
Kinetic Energy	1112.80130955	Eh
Virial Ratio	2.00455371
Dispersion correction	-0.026702127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.45293	28.60766	-0.84527
y	-4.31698	4.23395	-0.08303
z	2.70724	-3.47135	-0.76412
μ [Debye]			2.90394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8686854	Eh
Final Single Point Energy	-1117.89538753
CPCM Dielectric	-0.02497206	Eh
Nuclear Repulsion	2314.48705276	Eh
Dispersion correction	-0.026702127	Eh

Report data

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