Phenothrin_RS_CONF1144_octanol

Title:	Phenothrin_RS_CONF1144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462140
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_CONF1144_octanol
O	-2.065388	1.584849	-0.353180
O	-3.321062	3.318889	0.261575
O	2.598484	-0.268289	0.614721
C	-4.491062	-0.149243	0.121012
C	-3.669307	-0.213733	1.367216
C	-4.067653	1.143758	0.805440
C	-5.960689	-0.475748	0.251258
C	-3.926487	-0.548732	-1.221394
C	-2.255833	-0.668516	1.440814
C	-3.130993	2.123476	0.220586
C	-1.822968	-1.905095	1.184882
C	-0.375296	-2.261844	1.338245
C	-2.706547	-3.026389	0.733107
C	-1.079844	2.445006	-0.937372
C	0.101372	1.576413	-1.250548
C	0.868337	1.072066	-0.205503
C	0.425486	1.246522	-2.560089
C	1.940237	0.233792	-0.469561
C	1.505995	0.412420	-2.815163
C	2.265637	-0.106572	-1.778656
C	3.923561	-0.602087	0.531368
C	4.866152	0.279040	0.015882
C	4.306099	-1.832550	1.043874
C	6.202961	-0.089615	0.010195
C	5.649043	-2.183016	1.043424
C	6.600726	-1.317852	0.522452
H	-4.241070	-0.449331	2.263135
H	-4.859640	1.651410	1.344140
H	-6.542772	0.011081	-0.534167
H	-6.368574	-0.158532	1.211884
H	-6.122233	-1.552513	0.162396
H	-4.295313	0.111250	-2.009480
H	-4.261477	-1.557904	-1.467356
H	-2.841239	-0.549531	-1.263475
H	-1.532507	0.057559	1.799439
H	0.216870	-1.427684	1.712371
H	0.052859	-2.579851	0.383587
H	-0.246726	-3.100386	2.027813
H	-3.756874	-2.749575	0.668171
H	-2.629197	-3.870945	1.423179
H	-2.393769	-3.402284	-0.244435
H	-0.806414	3.237180	-0.237747
H	-1.479023	2.910730	-1.840663
H	0.633589	1.328889	0.821350
H	-0.165640	1.635076	-3.379981
H	1.755674	0.150139	-3.835019
H	3.093653	-0.769296	-1.995114
H	4.565303	1.243731	-0.373705
H	3.558211	-2.505294	1.445106
H	6.938940	0.594358	-0.392057
H	5.948471	-3.141184	1.447997
H	7.646362	-1.595735	0.518897

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	1.432636
O1	C10	1.324704
O2	C10	1.211123
O3	C21	1.369013
O3	C18	1.364200
C4	C6	1.523013
C4	C8	1.510096
C4	C7	1.511083
C4	C5	1.494143
C5	H27	1.088618
C5	C9	1.486658
C5	C6	1.522187
C6	H28	1.084044
C6	C10	1.476223
C7	H30	1.090779
C7	H31	1.092436
C7	H29	1.092115
C8	H34	1.086064
C8	H33	1.091395
C8	H32	1.092103
C9	C11	1.334916
C9	H35	1.085816
C11	C12	1.498848
C11	C13	1.497369
C12	H36	1.089245
C12	H38	1.093246
C12	H37	1.093534
C13	H39	1.088131
C13	H40	1.093370
C13	H41	1.093030
C14	H43	1.091869
C14	H42	1.091686
C14	C15	1.499268
C15	C17	1.388804
C15	C16	1.390942
C16	H44	1.084201
C16	C18	1.386146
C17	C19	1.388628
C17	H45	1.082879
C18	C20	1.391209
C19	C20	1.385913
C19	H46	1.082237
C20	H47	1.082436
C21	C23	1.386736
C21	C22	1.389456
C22	H48	1.083013
C22	C24	1.386722
C23	C25	1.387921
C23	H49	1.083009
C24	H50	1.082262
C24	C26	1.388953
C25	H51	1.082323
C25	C26	1.387668
C26	H52	1.081936

Solvation input


CPCM Dielectric	-0.02639353Eh
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	-1117.86355335	Eh
Nuclear Repulsion	2283.45775415	Eh
Electronic Energy	-3401.32130750	Eh
One Electron Energy	-6056.24001743	Eh
Two Electron Energy	2654.91870993	Eh
Potential Energy	-2230.67897196	Eh
Kinetic Energy	1112.81541861	Eh
Virial Ratio	2.00453636
Dispersion correction	-0.027849645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.99709	17.83825	0.84116
y	-15.34367	13.79535	-1.54832
z	-0.36452	-0.35267	-0.71718
μ [Debye]			4.83556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86355335	Eh
Final Single Point Energy	-1117.89140299
CPCM Dielectric	-0.02639353	Eh
Nuclear Repulsion	2283.45775415	Eh
Dispersion correction	-0.027849645	Eh

Report data

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