Phenothrin_RR_CONF66_octanol

Title:	Phenothrin_RR_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461862
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_CONF66_octanol
O	0.120027	-1.811664	1.052832
O	-0.444292	-2.098390	-1.095139
O	3.428523	1.638163	-0.751250
C	-2.231329	0.428528	-0.347287
C	-3.069288	-0.787728	-0.548583
C	-1.873003	-0.861819	0.379364
C	-2.736437	1.540783	0.539457
C	-1.371956	0.923581	-1.483737
C	-4.446489	-0.907610	-0.004006
C	-0.688005	-1.650210	-0.000399
C	-5.076952	-2.061056	0.232445
C	-6.484003	-2.090847	0.745995
C	-4.450769	-3.402031	0.005114
C	1.329484	-2.540133	0.895473
C	2.508368	-1.662123	0.565920
C	2.366446	-0.373856	0.066632
C	3.783425	-2.186029	0.765276
C	3.498454	0.383439	-0.217461
C	4.901879	-1.426710	0.464122
C	4.769898	-0.134321	-0.021167
C	2.371196	2.464363	-0.483979
C	1.848126	3.186520	-1.547486
C	1.873871	2.636771	0.802677
C	0.816489	4.086988	-1.320885
C	0.834848	3.531557	1.012230
C	0.299949	4.257570	-0.044443
H	-2.906013	-1.289493	-1.499295
H	-2.081893	-0.852106	1.443181
H	-3.385506	2.218447	-0.019660
H	-1.900223	2.129387	0.922183
H	-3.298044	1.173994	1.398613
H	-1.073563	0.135555	-2.172595
H	-0.466284	1.406389	-1.110498
H	-1.921957	1.668444	-2.062927
H	-4.981753	0.017980	0.188330
H	-6.893386	-1.090161	0.885308
H	-6.541343	-2.615310	1.703577
H	-7.142595	-2.630670	0.060174
H	-3.403442	-3.345130	-0.289195
H	-4.986490	-3.952861	-0.773368
H	-4.511259	-4.013882	0.909201
H	1.219016	-3.326327	0.145049
H	1.498905	-3.031216	1.854410
H	1.387208	0.055222	-0.100869
H	3.900198	-3.187836	1.161258
H	5.890752	-1.836804	0.623708
H	5.641695	0.466620	-0.247033
H	2.249075	3.045686	-2.543547
H	2.290574	2.085732	1.636609
H	0.412959	4.652164	-2.151149
H	0.445309	3.663441	2.013556
H	-0.509087	4.954893	0.128762

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	1.420639
O1	C10	1.337265
O2	C10	1.207774
O3	C18	1.365340
O3	C21	1.368203
C4	C8	1.508349
C4	C5	1.490629
C4	C7	1.509490
C4	C6	1.523619
C5	H27	1.087327
C5	C9	1.485806
C5	C6	1.515808
C6	H28	1.084175
C6	C10	1.473092
C7	H29	1.092305
C7	H30	1.091873
C7	H31	1.089993
C8	H33	1.092086
C8	H32	1.088370
C8	H34	1.092146
C9	C11	1.335601
C9	H35	1.086378
C11	C12	1.498137
C11	C13	1.497330
C12	H38	1.093390
C12	H36	1.090126
C12	H37	1.093304
C13	H39	1.089380
C13	H40	1.093821
C13	H41	1.093341
C14	H43	1.090608
C14	C15	1.506411
C14	H42	1.092447
C15	C16	1.388907
C15	C17	1.392835
C16	C18	1.391275
C16	H44	1.082161
C17	H45	1.083538
C17	C19	1.384990
C18	C20	1.386786
C19	H46	1.082365
C19	C20	1.386793
C20	H47	1.082671
C21	C22	1.387862
C21	C23	1.390158
C22	H48	1.082927
C22	C24	1.387972
C23	C25	1.387128
C23	H49	1.082926
C24	H50	1.082404
C24	C26	1.387522
C25	C26	1.389161
C25	H51	1.082491
C26	H52	1.082034

Solvation input


CPCM Dielectric	-0.02437516Eh
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	-1117.86854748	Eh
Nuclear Repulsion	2305.66293599	Eh
Electronic Energy	-3423.53148347	Eh
One Electron Energy	-6100.79042184	Eh
Two Electron Energy	2677.25893838	Eh
Potential Energy	-2230.65675372	Eh
Kinetic Energy	1112.78820625	Eh
Virial Ratio	2.00456542
Dispersion correction	-0.027729433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.35341	28.66718	-0.68623
y	-3.34522	3.46799	0.12276
z	2.31810	-1.10863	1.20947
μ [Debye]			3.54834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86854748	Eh
Final Single Point Energy	-1117.89627691
CPCM Dielectric	-0.02437516	Eh
Nuclear Repulsion	2305.66293599	Eh
Dispersion correction	-0.027729433	Eh

Report data

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