Phenothrin_RS_CONF642_octanol

Title:	Phenothrin_RS_CONF642_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462298
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_RS_CONF642_octanol
O	-1.663149	1.977480	-0.610582
O	-1.529234	0.754102	1.251090
O	3.896293	-0.132473	-0.063618
C	-4.073369	-0.608613	-0.024446
C	-4.609153	0.355525	0.988567
C	-3.570353	0.826223	-0.025737
C	-4.977034	-0.966903	-1.179777
C	-3.172900	-1.746757	0.387021
C	-4.346557	0.250388	2.436314
C	-2.175743	1.155407	0.313703
C	-5.228412	0.503000	3.410977
C	-4.835282	0.348181	4.850300
C	-6.644757	0.951497	3.210804
C	-0.272571	2.271481	-0.531627
C	0.588076	1.092411	-0.898980
C	1.854614	0.983107	-0.339504
C	0.165461	0.145843	-1.827402
C	2.690056	-0.065078	-0.700001
C	1.004557	-0.904113	-2.169620
C	2.269362	-1.023218	-1.613563
C	4.994977	-0.619106	-0.719121
C	5.327093	-0.202306	-2.002713
C	5.811225	-1.502210	-0.027436
C	6.485205	-0.686451	-2.592857
C	6.972924	-1.969619	-0.626172
C	7.312505	-1.569161	-1.910621
H	-5.589981	0.744917	0.740249
H	-3.968700	1.440658	-0.824746
H	-5.617214	-0.133364	-1.472108
H	-5.625120	-1.805121	-0.914808
H	-4.394872	-1.261931	-2.055475
H	-2.502986	-2.020792	-0.430741
H	-3.780618	-2.623929	0.618257
H	-2.558834	-1.541497	1.259340
H	-3.356811	-0.068194	2.738650
H	-4.980708	1.282794	5.399373
H	-3.792984	0.050704	4.966151
H	-5.456588	-0.400437	5.349840
H	-6.959576	0.988380	2.169914
H	-6.797946	1.946669	3.637246
H	-7.332759	0.284403	3.736712
H	-0.006512	2.654694	0.455993
H	-0.122770	3.082189	-1.246057
H	2.195732	1.710484	0.388537
H	-0.812973	0.214379	-2.285428
H	0.669306	-1.647681	-2.881228
H	2.905380	-1.856058	-1.884990
H	4.695300	0.495518	-2.538314
H	5.540796	-1.815975	0.973136
H	6.744256	-0.362699	-3.592735
H	7.609891	-2.656859	-0.084312
H	8.215999	-1.939524	-2.376792

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	1.338977
O1	C14	1.423509
O2	C10	1.207358
O3	C18	1.365479
O3	C21	1.368796
C4	C8	1.508483
C4	C7	1.509891
C4	C6	1.520454
C4	C5	1.497605
C5	C6	1.526262
C5	H27	1.084118
C5	C9	1.475121
C6	C10	1.472589
C6	H28	1.083802
C7	H31	1.092154
C7	H29	1.090906
C7	H30	1.092169
C8	H33	1.091889
C8	H34	1.086347
C8	H32	1.092069
C9	H35	1.082820
C9	C11	1.338450
C11	C12	1.500057
C11	C13	1.499084
C12	H36	1.093678
C12	H37	1.090091
C12	H38	1.093613
C13	H41	1.093133
C13	H39	1.088082
C13	H40	1.093475
C14	H42	1.092260
C14	C15	1.505280
C14	H43	1.090916
C15	C17	1.391604
C15	C16	1.388913
C16	C18	1.388025
C16	H44	1.084197
C17	H45	1.082505
C17	C19	1.386940
C18	C20	1.389104
C19	C20	1.386765
C19	H46	1.082438
C20	H47	1.082504
C21	C23	1.387286
C21	C22	1.389832
C22	H48	1.083046
C22	C24	1.387044
C23	C25	1.387984
C23	H49	1.082924
C24	H50	1.082441
C24	C26	1.388902
C25	H51	1.082422
C25	C26	1.387621
C26	H52	1.082028

Solvation input


CPCM Dielectric	-0.02636376Eh
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	-1117.86726002	Eh
Nuclear Repulsion	2168.02980855	Eh
Electronic Energy	-3285.89706857	Eh
One Electron Energy	-5826.06787836	Eh
Two Electron Energy	2540.17080978	Eh
Potential Energy	-2230.66332414	Eh
Kinetic Energy	1112.79606412	Eh
Virial Ratio	2.00455717
Dispersion correction	-0.023471379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.53639	31.89270	-0.64369
y	-4.91116	4.90423	-0.00693
z	9.24314	-10.49682	-1.25368
μ [Debye]			3.58213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86726002	Eh
Final Single Point Energy	-1117.8907314
CPCM Dielectric	-0.02636376	Eh
Nuclear Repulsion	2168.02980855	Eh
Dispersion correction	-0.023471379	Eh

Report data

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