Phenothrin_RS_CONF289_octanol

Title:	Phenothrin_RS_CONF289_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462207
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_CONF289_octanol
O	-1.704548	2.146014	0.431301
O	-0.733093	0.167713	0.793637
O	3.544340	0.890094	-1.636990
C	-3.344811	-0.895427	-0.596114
C	-3.543744	-1.046245	0.872059
C	-3.081953	0.296355	0.314727
C	-4.575286	-0.772518	-1.463018
C	-2.204450	-1.597413	-1.290452
C	-2.683568	-1.923310	1.705503
C	-1.723323	0.813126	0.546536
C	-2.455019	-1.763067	3.010565
C	-1.605850	-2.730700	3.776497
C	-2.981919	-0.608043	3.804256
C	-0.433831	2.800617	0.513783
C	0.402130	2.525035	-0.704269
C	1.608866	1.851716	-0.585293
C	-0.046763	2.916595	-1.963711
C	2.347401	1.548872	-1.722054
C	0.708221	2.627309	-3.088933
C	1.904755	1.931355	-2.977651
C	3.631848	-0.246224	-0.880670
C	4.857843	-0.507818	-0.283623
C	2.572534	-1.135885	-0.738800
C	5.023050	-1.667048	0.459869
C	2.750610	-2.285710	0.017297
C	3.970616	-2.557864	0.620797
H	-4.580842	-1.002373	1.196094
H	-3.841142	1.069280	0.278615
H	-5.390354	-0.264314	-0.945882
H	-4.936356	-1.759860	-1.759017
H	-4.358881	-0.212029	-2.374855
H	-1.890410	-1.037347	-2.173768
H	-2.532853	-2.582568	-1.628359
H	-1.328335	-1.745067	-0.664765
H	-2.237579	-2.780328	1.208948
H	-1.203120	-3.518760	3.139725
H	-2.174424	-3.205252	4.580837
H	-0.764011	-2.220856	4.252798
H	-2.161341	0.036945	4.130772
H	-3.480450	-0.951769	4.713692
H	-3.686968	0.010534	3.252113
H	0.091147	2.516436	1.427781
H	-0.679025	3.859945	0.586225
H	1.960737	1.547587	0.393483
H	-0.984818	3.448659	-2.066404
H	0.359795	2.933091	-4.066911
H	2.488354	1.687519	-3.856478
H	5.675377	0.192325	-0.403129
H	1.616077	-0.945403	-1.209018
H	5.980514	-1.866815	0.923692
H	1.922980	-2.974409	0.129898
H	4.100289	-3.456538	1.209280

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	1.337992
O1	C14	1.431793
O2	C10	1.207548
O3	C18	1.368900
O3	C21	1.367807
C4	C6	1.522849
C4	C7	1.510198
C4	C8	1.508414
C4	C5	1.489246
C5	H27	1.087426
C5	C9	1.484512
C5	C6	1.525269
C6	C10	1.471959
C6	H28	1.084013
C7	H29	1.090888
C7	H31	1.091982
C7	H30	1.092168
C8	H32	1.092036
C8	H34	1.086675
C8	H33	1.092044
C9	C11	1.334578
C9	H35	1.086256
C11	C12	1.498017
C11	C13	1.497214
C12	H38	1.093388
C12	H37	1.093361
C12	H36	1.090279
C13	H40	1.092591
C13	H39	1.093604
C13	H41	1.088390
C14	C15	1.502806
C14	H42	1.091674
C14	H43	1.089745
C15	C16	1.386984
C15	C17	1.393204
C16	H44	1.083656
C16	C18	1.389019
C17	C19	1.385573
C17	H45	1.083321
C18	C20	1.385190
C19	C20	1.388679
C19	H46	1.082287
C20	H47	1.082765
C21	C22	1.388510
C21	C23	1.390601
C22	H48	1.082979
C22	C24	1.387043
C23	H49	1.082681
C23	C25	1.387621
C24	H50	1.082486
C24	C26	1.388189
C25	H51	1.082569
C25	C26	1.388054
C26	H52	1.082008

Solvation input


CPCM Dielectric	-0.02572291Eh
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	-1117.86578116	Eh
Nuclear Repulsion	2310.35211681	Eh
Electronic Energy	-3428.21789797	Eh
One Electron Energy	-6111.15755204	Eh
Two Electron Energy	2682.93965407	Eh
Potential Energy	-2230.68016747	Eh
Kinetic Energy	1112.81438631	Eh
Virial Ratio	2.00453930
Dispersion correction	-0.026144261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.26181	20.02724	-1.23457
y	-12.96941	13.29003	0.32062
z	9.91812	-9.80898	0.10914
μ [Debye]			3.25396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86578116	Eh
Final Single Point Energy	-1117.89192542
CPCM Dielectric	-0.02572291	Eh
Nuclear Repulsion	2310.35211681	Eh
Dispersion correction	-0.026144261	Eh

Report data

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