Phenothrin_RS_CONF248_octanol

Title:	Phenothrin_RS_CONF248_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462186
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_CONF248_octanol
O	-1.862598	1.235656	-0.689535
O	-3.954351	1.836577	-1.156887
O	2.943406	0.899890	0.657719
C	-2.771571	-1.633609	-0.560963
C	-3.012806	-1.101365	0.815145
C	-3.582114	-0.359306	-0.386691
C	-3.592827	-2.831673	-0.980689
C	-1.394349	-1.629425	-1.179818
C	-1.977356	-0.495105	1.692550
C	-3.164901	0.998746	-0.781735
C	-0.946778	-1.143646	2.240649
C	-0.002364	-0.445348	3.170735
C	-0.639588	-2.587486	1.993043
C	-1.396547	2.545014	-0.999673
C	0.104476	2.552450	-0.953105
C	0.826388	1.675014	-0.153167
C	0.785560	3.505418	-1.707511
C	2.213762	1.742854	-0.141151
C	2.168051	3.578615	-1.664187
C	2.896204	2.687165	-0.888609
C	2.900564	-0.446806	0.443870
C	2.443884	-1.023398	-0.735482
C	3.380323	-1.246100	1.476646
C	2.458575	-2.406848	-0.863864
C	3.393097	-2.623727	1.329674
C	2.926466	-3.214400	0.161791
H	-3.793792	-1.621799	1.366246
H	-4.649883	-0.477554	-0.530211
H	-3.701333	-2.871656	-2.066660
H	-4.593942	-2.815136	-0.547704
H	-3.109430	-3.758109	-0.662389
H	-0.701082	-0.942748	-0.703630
H	-1.441112	-1.382825	-2.242476
H	-0.965077	-2.630005	-1.101955
H	-2.122495	0.546547	1.965279
H	1.025062	-0.506201	2.803302
H	-0.003103	-0.917178	4.157259
H	-0.252481	0.607408	3.302076
H	-1.382981	-3.086288	1.373960
H	-0.576278	-3.131200	2.939644
H	0.335109	-2.701443	1.510595
H	-1.801655	3.261267	-0.278344
H	-1.737686	2.850556	-1.991212
H	0.325319	0.934861	0.459659
H	0.230880	4.192308	-2.335561
H	2.687250	4.322586	-2.254227
H	3.977891	2.724668	-0.863854
H	2.083485	-0.416388	-1.555658
H	3.740340	-0.785899	2.388603
H	2.101466	-2.850785	-1.784384
H	3.765431	-3.238294	2.139320
H	2.932321	-4.290726	0.051907

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	1.326884
O1	C14	1.424011
O2	C10	1.210756
O3	C18	1.371555
O3	C21	1.364242
C4	C5	1.495042
C4	C7	1.511949
C4	C8	1.509881
C4	C6	1.520263
C5	C9	1.486455
C5	C6	1.522883
C5	H27	1.088349
C6	H28	1.083841
C6	C10	1.474595
C7	H29	1.092110
C7	H31	1.092370
C7	H30	1.090862
C8	H33	1.091898
C8	H34	1.091557
C8	H32	1.085771
C9	H35	1.086501
C9	C11	1.335331
C11	C13	1.496779
C11	C12	1.498198
C12	H37	1.093551
C12	H36	1.092847
C12	H38	1.090002
C13	H40	1.093475
C13	H39	1.088439
C13	H41	1.093516
C14	H43	1.092191
C14	H42	1.094279
C14	C15	1.501764
C15	C17	1.393252
C15	C16	1.389587
C16	C18	1.389084
C16	H44	1.083722
C17	H45	1.083483
C17	C19	1.385105
C18	C20	1.384248
C19	C20	1.387952
C19	H46	1.082223
C20	H47	1.082620
C21	C22	1.389923
C21	C23	1.391282
C22	C24	1.389472
C22	H48	1.082145
C23	C25	1.385504
C23	H49	1.083080
C24	H50	1.082573
C24	C26	1.386734
C25	H51	1.082521
C25	C26	1.389457
C26	H52	1.081936

Solvation input


CPCM Dielectric	-0.02417772Eh
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	-1117.86331263	Eh
Nuclear Repulsion	2396.50485286	Eh
Electronic Energy	-3514.36816549	Eh
One Electron Energy	-6281.84471375	Eh
Two Electron Energy	2767.47654826	Eh
Potential Energy	-2230.66203063	Eh
Kinetic Energy	1112.79871801	Eh
Virial Ratio	2.00455122
Dispersion correction	-0.032196575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.82044	7.61584	0.79540
y	-17.57979	16.59541	-0.98438
z	5.00452	-4.96913	0.03538
μ [Debye]			3.21807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86331263	Eh
Final Single Point Energy	-1117.8955092
CPCM Dielectric	-0.02417772	Eh
Nuclear Repulsion	2396.50485286	Eh
Dispersion correction	-0.032196575	Eh

Report data

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