Phenothrin_RR_CONF741_octanol

Title:	Phenothrin_RR_CONF741_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417307
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_CONF741_octanol
O	0.143092	-2.699839	-0.863633
O	-0.612222	-1.820713	1.044603
O	3.884078	1.828992	0.404016
C	-3.051057	-3.727591	0.507534
C	-3.398145	-2.335222	0.084057
C	-2.112786	-2.977586	-0.422367
C	-3.768468	-4.905722	-0.108392
C	-2.676202	-3.968778	1.949588
C	-4.481956	-2.030322	-0.867694
C	-0.818486	-2.436064	0.026212
C	-5.178630	-0.891407	-0.948879
C	-6.268151	-0.735558	-1.967768
C	-4.972603	0.310259	-0.078943
C	1.451850	-2.216560	-0.581973
C	1.589857	-0.727987	-0.751372
C	2.614078	-0.078497	-0.073090
C	0.761638	-0.000529	-1.599666
C	2.820262	1.282085	-0.253188
C	0.969212	1.361721	-1.759733
C	1.998080	2.016059	-1.099215
C	3.849759	3.143106	0.789717
C	4.934265	3.940819	0.457685
C	2.796253	3.650849	1.540350
C	4.966078	5.260847	0.886303
C	2.835483	4.974549	1.951953
C	3.916366	5.784575	1.627337
H	-3.227310	-1.591451	0.854914
H	-2.122793	-3.322524	-1.450360
H	-3.939858	-4.794702	-1.178304
H	-4.737860	-5.059311	0.370418
H	-3.184887	-5.817766	0.031424
H	-2.269084	-3.089271	2.442751
H	-1.943902	-4.774512	2.034825
H	-3.563003	-4.273789	2.508943
H	-4.731050	-2.814812	-1.575990
H	-6.053686	0.092120	-2.649396
H	-7.223090	-0.500517	-1.489717
H	-6.406568	-1.636129	-2.566208
H	-5.865629	0.512303	0.517253
H	-4.808237	1.199432	-0.691855
H	-4.131368	0.225224	0.604946
H	2.094303	-2.731304	-1.298012
H	1.770693	-2.521991	0.417115
H	3.259378	-0.629462	0.602106
H	-0.043987	-0.481500	-2.139288
H	0.323504	1.926814	-2.419545
H	2.151576	3.076733	-1.250938
H	5.748572	3.529886	-0.125973
H	1.955399	3.022162	1.806656
H	5.814339	5.882492	0.630160
H	2.016178	5.371713	2.537294
H	3.942084	6.815119	1.956211

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	1.423284
O1	C10	1.336426
O2	C10	1.207610
O3	C18	1.364818
O3	C21	1.369978
C4	C5	1.496160
C4	C8	1.509373
C4	C7	1.510641
C4	C6	1.519071
C5	H27	1.084712
C5	C9	1.474259
C5	C6	1.523563
C6	H28	1.084367
C6	C10	1.472984
C7	H31	1.091760
C7	H29	1.089225
C7	H30	1.092048
C8	H32	1.087422
C8	H33	1.092124
C8	H34	1.091937
C9	C11	1.337562
C9	H35	1.085889
C11	C12	1.499827
C11	C13	1.497744
C12	H36	1.093464
C12	H37	1.093474
C12	H38	1.090100
C13	H40	1.092385
C13	H41	1.087479
C13	H39	1.092596
C14	H43	1.092303
C14	C15	1.504524
C14	H42	1.091063
C15	C17	1.390951
C15	C16	1.389580
C16	C18	1.387851
C16	H44	1.084373
C17	H45	1.082385
C17	C19	1.387240
C18	C20	1.389411
C19	C20	1.386727
C19	H46	1.082414
C20	H47	1.082409
C21	C23	1.389650
C21	C22	1.386631
C22	C24	1.388236
C22	H48	1.082875
C23	C25	1.386772
C23	H49	1.083144
C24	H50	1.082404
C24	C26	1.387558
C25	C26	1.389182
C25	H51	1.082416
C26	H52	1.082054

Solvation input


CPCM Dielectric	-0.02606856Eh
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	-1117.87063636	Eh
Nuclear Repulsion	2163.22456660	Eh
Electronic Energy	-3281.09520296	Eh
One Electron Energy	-5816.26854737	Eh
Two Electron Energy	2535.17334441	Eh
Potential Energy	-2230.67366977	Eh
Kinetic Energy	1112.80303341	Eh
Virial Ratio	2.00455391
Dispersion correction	-0.022666630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.26379	32.58817	-0.67562
y	-11.71646	11.67484	-0.04162
z	-1.38446	0.61850	-0.76596
μ [Debye]			2.59821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87063636	Eh
Final Single Point Energy	-1117.89330299
CPCM Dielectric	-0.02606856	Eh
Nuclear Repulsion	2163.2245666	Eh
Dispersion correction	-0.022666630	Eh

Report data

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