Phenothrin_RR_CONF41_octanol

Title:	Phenothrin_RR_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417374
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF41_octanol
O	0.646996	-2.112240	-1.454520
O	0.170215	-2.755004	0.630640
O	2.715197	2.188627	0.418152
C	-2.792718	-2.581539	-0.402912
C	-2.454889	-1.357003	0.386002
C	-1.537981	-1.799345	-0.749418
C	-3.887413	-2.532902	-1.442132
C	-2.705018	-3.922279	0.285346
C	-3.210556	-0.094046	0.284756
C	-0.184128	-2.281248	-0.422755
C	-3.247213	0.883474	1.198226
C	-4.094797	2.101032	0.980567
C	-2.476101	0.888839	2.482957
C	2.032767	-2.392667	-1.236217
C	2.650225	-1.420209	-0.269549
C	2.405280	-0.059201	-0.424516
C	3.444429	-1.866530	0.777615
C	2.914895	0.841621	0.499503
C	3.987078	-0.951372	1.669587
C	3.715002	0.400849	1.547577
C	1.613485	2.717318	-0.196821
C	1.814134	3.869304	-0.945035
C	0.337113	2.186365	-0.045388
C	0.731970	4.492633	-1.549148
C	-0.732064	2.809455	-0.672692
C	-0.543900	3.961587	-1.424075
H	-2.046971	-1.575285	1.366996
H	-1.600900	-1.224737	-1.666743
H	-3.890749	-1.609176	-2.019607
H	-4.868938	-2.638657	-0.975274
H	-3.769464	-3.354740	-2.151275
H	-1.988164	-3.941018	1.103155
H	-2.432986	-4.710405	-0.419962
H	-3.680692	-4.179783	0.702900
H	-3.799663	0.044400	-0.616724
H	-4.833770	2.211690	1.779208
H	-4.631000	2.067005	0.032025
H	-3.490020	3.011856	0.995345
H	-1.786279	0.054219	2.589526
H	-3.152168	0.874099	3.342175
H	-1.893662	1.809802	2.569854
H	2.486130	-2.302192	-2.223821
H	2.173716	-3.421830	-0.899187
H	1.805647	0.287542	-1.257018
H	3.629427	-2.925880	0.904799
H	4.607368	-1.296336	2.486717
H	4.116003	1.112971	2.257898
H	2.812374	4.276472	-1.047296
H	0.167801	1.295044	0.546070
H	0.892908	5.393208	-2.127561
H	-1.720857	2.381818	-0.569383
H	-1.386015	4.441129	-1.905401

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	1.335616
O1	C14	1.430614
O2	C10	1.208158
O3	C18	1.364156
O3	C21	1.368019
C4	C5	1.495327
C4	C8	1.509627
C4	C6	1.518637
C4	C7	1.510199
C5	C9	1.475244
C5	H27	1.084617
C5	C6	1.524980
C6	H28	1.084259
C6	C10	1.473722
C7	H31	1.091885
C7	H29	1.089384
C7	H30	1.092031
C8	H33	1.092064
C8	H34	1.092062
C8	H32	1.087678
C9	C11	1.338401
C9	H35	1.085763
C11	C13	1.498391
C11	C12	1.499407
C12	H38	1.093423
C12	H37	1.090139
C12	H36	1.093688
C13	H41	1.093142
C13	H39	1.088027
C13	H40	1.093407
C14	C15	1.503787
C14	H43	1.092077
C14	H42	1.090452
C15	C17	1.387990
C15	C16	1.391530
C16	H44	1.082982
C16	C18	1.387443
C17	H45	1.082877
C17	C19	1.388379
C18	C20	1.390291
C19	H46	1.082341
C19	C20	1.384707
C20	H47	1.082809
C21	C23	1.390672
C21	C22	1.388220
C22	H48	1.082925
C22	C24	1.387289
C23	C25	1.387404
C23	H49	1.083025
C24	H50	1.082358
C24	C26	1.387623
C25	C26	1.388305
C25	H51	1.082247
C26	H52	1.082032

Solvation input


CPCM Dielectric	-0.02452591Eh
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	-1117.86898751	Eh
Nuclear Repulsion	2335.23413167	Eh
Electronic Energy	-3453.10311918	Eh
One Electron Energy	-6160.00412636	Eh
Two Electron Energy	2706.90100719	Eh
Potential Energy	-2230.67284518	Eh
Kinetic Energy	1112.80385767	Eh
Virial Ratio	2.00455168
Dispersion correction	-0.027460465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.57359	25.81542	-0.75818
y	-3.71383	3.89267	0.17884
z	2.59686	-3.43535	-0.83849
μ [Debye]			2.90909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86898751	Eh
Final Single Point Energy	-1117.89644797
CPCM Dielectric	-0.02452591	Eh
Nuclear Repulsion	2335.23413167	Eh
Dispersion correction	-0.027460465	Eh

Report data

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