Phenothrin_RS_CONF292_octanol

Title:	Phenothrin_RS_CONF292_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406011
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_RS_CONF292_octanol
O	-2.320867	0.673252	-1.289058
O	-2.575079	2.585549	-0.174455
O	2.329640	-0.323430	0.424031
C	-4.698673	-0.389213	0.319538
C	-3.464906	-0.794613	1.054772
C	-3.667168	0.672496	0.655570
C	-5.976468	-0.297548	1.121430
C	-4.946296	-0.832919	-1.101199
C	-2.438044	-1.690264	0.473718
C	-2.815036	1.405295	-0.296374
C	-1.301288	-2.051217	1.077659
C	-0.380831	-3.058370	0.457430
C	-0.839284	-1.503703	2.392820
C	-1.405986	1.304958	-2.188665
C	-0.070863	1.549565	-1.543115
C	0.575375	0.505894	-0.888464
C	0.532117	2.798861	-1.600937
C	1.798913	0.723192	-0.276912
C	1.768480	3.000290	-1.001457
C	2.407299	1.972508	-0.326376
C	3.669380	-0.589045	0.394692
C	4.226819	-1.106551	1.556392
C	4.442251	-0.423071	-0.748412
C	5.568075	-1.459094	1.573134
C	5.785721	-0.769091	-0.712127
C	6.355612	-1.286518	0.442898
H	-3.602308	-0.922845	2.124264
H	-3.947167	1.319666	1.478886
H	-6.671454	0.415427	0.673010
H	-5.793033	0.019425	2.149000
H	-6.475066	-1.268433	1.158552
H	-5.575721	-0.108052	-1.621160
H	-5.482818	-1.784074	-1.095850
H	-4.048374	-0.972198	-1.695887
H	-2.658418	-2.135162	-0.491222
H	-0.270322	-3.934394	1.103101
H	0.624044	-2.650216	0.324070
H	-0.737889	-3.402682	-0.513315
H	-1.478317	-0.714406	2.785130
H	0.169526	-1.093261	2.297581
H	-0.777801	-2.293287	3.147043
H	-1.825665	2.229877	-2.588187
H	-1.310244	0.600234	-3.014744
H	0.125058	-0.478921	-0.840300
H	0.034191	3.618136	-2.104373
H	2.233152	3.976986	-1.039575
H	3.358237	2.149428	0.160218
H	3.610568	-1.235840	2.437647
H	4.009914	-0.035513	-1.662301
H	5.998726	-1.864616	2.479691
H	6.387354	-0.639622	-1.602631
H	7.403184	-1.556662	0.460514

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	1.328726
O1	C14	1.430158
O2	C10	1.210555
O3	C18	1.366898
O3	C21	1.366132
C4	C6	1.517941
C4	C7	1.511355
C4	C5	1.492347
C4	C8	1.508869
C5	H27	1.085880
C5	C9	1.481303
C5	C6	1.533845
C6	H28	1.084010
C6	C10	1.472861
C7	H30	1.090881
C7	H29	1.091980
C7	H31	1.092060
C8	H34	1.085963
C8	H33	1.092053
C8	H32	1.091773
C9	H35	1.085177
C9	C11	1.336879
C11	C12	1.498760
C11	C13	1.497621
C12	H36	1.093856
C12	H37	1.092771
C12	H38	1.090132
C13	H41	1.093652
C13	H39	1.088696
C13	H40	1.093266
C14	H42	1.091432
C14	H43	1.090050
C14	C15	1.503037
C15	C16	1.391201
C15	C17	1.388405
C16	H44	1.083958
C16	C18	1.385012
C17	C19	1.388720
C17	H45	1.082862
C18	C20	1.390457
C19	H46	1.082270
C19	C20	1.385698
C20	H47	1.082755
C21	C22	1.388560
C21	C23	1.389807
C22	C24	1.386915
C22	H48	1.083093
C23	H49	1.082732
C23	C25	1.387789
C24	H50	1.082476
C24	C26	1.388319
C25	C26	1.388016
C25	H51	1.082461
C26	H52	1.081987

Solvation input


CPCM Dielectric	-0.02606299Eh
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	-1117.86441131	Eh
Nuclear Repulsion	2303.03031030	Eh
Electronic Energy	-3420.89472161	Eh
One Electron Energy	-6095.87442613	Eh
Two Electron Energy	2674.97970452	Eh
Potential Energy	-2230.67399393	Eh
Kinetic Energy	1112.80958262	Eh
Virial Ratio	2.00454240
Dispersion correction	-0.027464068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.96174	16.29380	0.33205
y	-12.36492	11.37501	-0.98991
z	4.35755	-4.78307	-0.42552
μ [Debye]			2.86585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86441131	Eh
Final Single Point Energy	-1117.89187538
CPCM Dielectric	-0.02606299	Eh
Nuclear Repulsion	2303.0303103	Eh
Dispersion correction	-0.027464068	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License