Phenothrin_RR_CONF234_octanol

Title:	Phenothrin_RR_CONF234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410609
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_CONF234_octanol
O	-0.149960	-1.052326	1.632324
O	-0.300944	-2.617188	0.046881
O	3.659216	1.740924	-0.504449
C	-2.244537	-0.528371	-1.259283
C	-3.035744	-1.606280	-0.603727
C	-1.957163	-0.895431	0.191725
C	-2.879819	0.825709	-1.463556
C	-1.267120	-0.889887	-2.350032
C	-4.466279	-1.431731	-0.239027
C	-0.739442	-1.625306	0.580588
C	-5.055984	-1.968654	0.832355
C	-6.512774	-1.758752	1.109825
C	-4.332854	-2.809668	1.837925
C	1.107258	-1.587819	2.056992
C	2.206008	-1.228784	1.096698
C	2.401326	0.108240	0.760957
C	3.019627	-2.208001	0.542351
C	3.389999	0.451274	-0.149532
C	4.026011	-1.849063	-0.344127
C	4.209463	-0.524670	-0.704619
C	2.682198	2.697680	-0.525862
C	1.412508	2.460105	-1.040311
C	3.035088	3.960126	-0.069750
C	0.493070	3.498460	-1.077799
C	2.109800	4.992350	-0.128591
C	0.833566	4.765902	-0.624377
H	-2.756126	-2.613577	-0.904589
H	-2.299373	-0.168498	0.919740
H	-2.113856	1.600613	-1.538138
H	-3.550664	1.105413	-0.650882
H	-3.455526	0.844977	-2.391831
H	-1.757214	-0.802163	-3.322333
H	-0.887624	-1.906142	-2.270969
H	-0.411384	-0.210290	-2.353636
H	-5.074545	-0.842263	-0.919952
H	-6.661551	-1.289708	2.086361
H	-7.048860	-2.711153	1.142063
H	-6.990458	-1.129616	0.358588
H	-3.281336	-2.961351	1.600025
H	-4.799236	-3.795060	1.922295
H	-4.390529	-2.359328	2.832799
H	1.044752	-2.668353	2.199054
H	1.281329	-1.134648	3.033365
H	1.780643	0.872937	1.212839
H	2.865255	-3.249047	0.797042
H	4.662551	-2.610444	-0.776024
H	4.983247	-0.244569	-1.408362
H	1.134903	1.481270	-1.412048
H	4.029979	4.133570	0.321256
H	-0.497550	3.311571	-1.472658
H	2.390186	5.977147	0.222547
H	0.111106	5.570635	-0.660849

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	1.430976
O1	C10	1.334895
O2	C10	1.208699
O3	C18	1.364420
O3	C21	1.367627
C4	C7	1.509584
C4	C6	1.524054
C4	C8	1.508566
C4	C5	1.489178
C5	H27	1.087820
C5	C9	1.486575
C5	C6	1.517032
C6	H28	1.084226
C6	C10	1.471997
C7	H30	1.090278
C7	H31	1.092476
C7	H29	1.092125
C8	H34	1.092771
C8	H32	1.092363
C8	H33	1.087678
C9	C11	1.335626
C9	H35	1.086793
C11	C12	1.497760
C11	C13	1.497128
C12	H38	1.090115
C12	H37	1.093387
C12	H36	1.093508
C13	H41	1.093575
C13	H39	1.088712
C13	H40	1.093448
C14	H43	1.090399
C14	C15	1.502772
C14	H42	1.091624
C15	C16	1.392302
C15	C17	1.388576
C16	C18	1.387133
C16	H44	1.083608
C17	H45	1.082809
C17	C19	1.388340
C18	C20	1.390003
C19	C20	1.384784
C19	H46	1.082321
C20	H47	1.082798
C21	C22	1.390400
C21	C23	1.387926
C22	H48	1.083222
C22	C24	1.387427
C23	H49	1.082948
C23	C25	1.387482
C24	C26	1.388502
C24	H50	1.082668
C25	H51	1.082469
C25	C26	1.387752
C26	H52	1.082069

Solvation input


CPCM Dielectric	-0.02506423Eh
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	-1117.86818054	Eh
Nuclear Repulsion	2281.19095439	Eh
Electronic Energy	-3399.05913493	Eh
One Electron Energy	-6051.82026915	Eh
Two Electron Energy	2652.76113422	Eh
Potential Energy	-2230.67293174	Eh
Kinetic Energy	1112.80475120	Eh
Virial Ratio	2.00455015
Dispersion correction	-0.026088294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.72541	28.83870	-0.88671
y	-5.29386	5.96237	0.66851
z	-1.22210	1.82133	0.59923
μ [Debye]			3.20734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86818054	Eh
Final Single Point Energy	-1117.89426884
CPCM Dielectric	-0.02506423	Eh
Nuclear Repulsion	2281.19095439	Eh
Dispersion correction	-0.026088294	Eh

Report data

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