Phenothrin_RS_CONF479_octanol

Title:	Phenothrin_RS_CONF479_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405954
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_CONF479_octanol
O	-1.803509	2.462221	-0.231744
O	-2.596500	0.891172	-1.601167
O	2.373945	-0.267623	0.470494
C	-4.614639	0.184997	0.647099
C	-3.357378	-0.407157	1.209973
C	-3.364794	1.032067	0.678525
C	-5.672179	0.593783	1.646596
C	-5.200502	-0.337622	-0.641671
C	-2.597191	-1.482964	0.546311
C	-2.585280	1.414611	-0.513022
C	-2.132950	-2.589355	1.138943
C	-1.350938	-3.601826	0.356780
C	-2.316663	-2.936203	2.585672
C	-0.892108	2.893523	-1.240603
C	0.216260	1.904712	-1.474231
C	0.831811	1.272486	-0.398485
C	0.658158	1.644345	-2.764862
C	1.865857	0.377455	-0.622503
C	1.706685	0.759314	-2.975440
C	2.314724	0.112799	-1.911444
C	3.722003	-0.460710	0.591445
C	4.646402	0.516914	0.242466
C	4.139696	-1.664863	1.141307
C	5.997537	0.273724	0.443997
C	5.493297	-1.889103	1.347086
C	6.428524	-0.926057	0.994088
H	-3.320775	-0.429894	2.293203
H	-3.335911	1.783220	1.459600
H	-6.314263	-0.253750	1.895247
H	-6.308096	1.385140	1.243809
H	-5.235602	0.961241	2.576546
H	-5.721205	0.454834	-1.182495
H	-5.936237	-1.110270	-0.409230
H	-4.472962	-0.777458	-1.317189
H	-2.393136	-1.367207	-0.512203
H	-1.854888	-4.572296	0.353556
H	-0.367163	-3.768305	0.804659
H	-1.199877	-3.298131	-0.679097
H	-1.359141	-2.913093	3.113063
H	-2.697548	-3.955361	2.687693
H	-3.002638	-2.279207	3.116289
H	-0.489639	3.832787	-0.859364
H	-1.416605	3.115125	-2.172486
H	0.510599	1.462180	0.619067
H	0.178488	2.125714	-3.608161
H	2.042933	0.553349	-3.983370
H	3.116096	-0.593398	-2.088843
H	4.323923	1.462473	-0.175449
H	3.408051	-2.416432	1.410778
H	6.717070	1.035523	0.172693
H	5.815840	-2.827747	1.779085
H	7.483919	-1.106249	1.150660

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	1.337075
O1	C14	1.426348
O2	C10	1.207549
O3	C18	1.367085
O3	C21	1.367177
C4	C8	1.509071
C4	C6	1.510175
C4	C7	1.511453
C4	C5	1.499393
C5	H27	1.084087
C5	C9	1.475023
C5	C6	1.534229
C6	H28	1.084040
C6	C10	1.474370
C7	H31	1.091069
C7	H30	1.092188
C7	H29	1.091976
C8	H32	1.091608
C8	H33	1.091934
C8	H34	1.085861
C9	C11	1.338220
C9	H35	1.084200
C11	C13	1.499026
C11	C12	1.499473
C12	H38	1.089996
C12	H36	1.093521
C12	H37	1.093675
C13	H40	1.092778
C13	H39	1.093400
C13	H41	1.088007
C14	H42	1.090661
C14	C15	1.503599
C14	H43	1.092067
C15	C17	1.388810
C15	C16	1.391345
C16	C18	1.385827
C16	H44	1.083777
C17	C19	1.388176
C17	H45	1.083029
C18	C20	1.390285
C19	H46	1.082316
C19	C20	1.385561
C20	H47	1.082766
C21	C23	1.388092
C21	C22	1.389981
C22	H48	1.082925
C22	C24	1.387560
C23	C25	1.387395
C23	H49	1.082947
C24	C26	1.388461
C24	H50	1.082438
C25	C26	1.388061
C25	H51	1.082455
C26	H52	1.082055

Solvation input


CPCM Dielectric	-0.02601199Eh
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	-1117.86707130	Eh
Nuclear Repulsion	2250.48953027	Eh
Electronic Energy	-3368.35660157	Eh
One Electron Energy	-5991.24411013	Eh
Two Electron Energy	2622.88750856	Eh
Potential Energy	-2230.66868832	Eh
Kinetic Energy	1112.80161703	Eh
Virial Ratio	2.00455198
Dispersion correction	-0.024131601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.01140	20.41506	0.40366
y	-12.33445	12.67958	0.34513
z	7.31116	-6.68867	0.62248
μ [Debye]			2.07984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8670713	Eh
Final Single Point Energy	-1117.8912029
CPCM Dielectric	-0.02601199	Eh
Nuclear Repulsion	2250.48953027	Eh
Dispersion correction	-0.024131601	Eh

Report data

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