Phenothrin_RS_CONF16_octanol

Title:	Phenothrin_RS_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406063
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_CONF16_octanol
O	-1.988902	1.507088	-1.241613
O	-1.645716	-0.674553	-1.618834
O	2.856366	1.190015	0.914943
C	-4.283065	-1.123903	-0.040171
C	-3.210146	-1.076519	0.990138
C	-3.313319	0.043185	-0.053135
C	-5.682146	-0.767559	0.406013
C	-4.271154	-2.172935	-1.123966
C	-2.071488	-2.026409	1.007940
C	-2.241593	0.207792	-1.048075
C	-0.887666	-1.774515	1.572125
C	0.211457	-2.791059	1.565996
C	-0.558943	-0.470269	2.234039
C	-0.949964	1.900239	-2.144850
C	0.251563	2.387858	-1.385478
C	1.000832	1.506182	-0.607910
C	0.615264	3.727335	-1.451807
C	2.111519	1.973118	0.080361
C	1.725183	4.183969	-0.754567
C	2.480360	3.311424	0.009073
C	3.198219	-0.098456	0.625701
C	3.309924	-0.599691	-0.665656
C	3.506197	-0.898539	1.720567
C	3.715151	-1.915934	-0.846862
C	3.923735	-2.204730	1.521691
C	4.023231	-2.724410	0.237774
H	-3.526959	-0.734206	1.972019
H	-3.713078	0.979413	0.318457
H	-5.680467	-0.007511	1.188709
H	-6.194617	-1.647313	0.800889
H	-6.275285	-0.385319	-0.427263
H	-4.806599	-3.059062	-0.776220
H	-3.278101	-2.490053	-1.428232
H	-4.789072	-1.808675	-2.013392
H	-2.228990	-2.998386	0.550183
H	1.050146	-2.444191	0.956203
H	-0.116853	-3.751479	1.168208
H	0.608313	-2.957271	2.571064
H	0.466669	-0.165166	2.016578
H	-0.625542	-0.560627	3.322499
H	-1.219503	0.342211	1.933135
H	-1.364941	2.706437	-2.749646
H	-0.686634	1.081660	-2.815090
H	0.719646	0.461337	-0.549334
H	0.029709	4.416473	-2.047683
H	2.005104	5.228058	-0.805735
H	3.347455	3.660770	0.555480
H	3.094165	0.016858	-1.528500
H	3.421247	-0.493252	2.721342
H	3.796833	-2.305134	-1.853682
H	4.163693	-2.820654	2.378881
H	4.340230	-3.747463	0.084158

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	1.337714
O1	C14	1.431711
O2	C10	1.208043
O3	C21	1.364068
O3	C18	1.365494
C4	C8	1.508384
C4	C7	1.511122
C4	C5	1.488266
C4	C6	1.517455
C5	C9	1.482953
C5	H27	1.087032
C5	C6	1.533884
C6	H28	1.083702
C6	C10	1.471597
C7	H30	1.092026
C7	H29	1.091004
C7	H31	1.091911
C8	H33	1.085954
C8	H34	1.091789
C8	H32	1.092177
C9	H35	1.085858
C9	C11	1.335361
C11	C13	1.499082
C11	C12	1.497154
C12	H38	1.093290
C12	H36	1.093419
C12	H37	1.090151
C13	H41	1.089498
C13	H40	1.094233
C13	H39	1.091905
C14	H42	1.089926
C14	H43	1.090246
C14	C15	1.502693
C15	C17	1.389560
C15	C16	1.394048
C16	H44	1.083604
C16	C18	1.387578
C17	H45	1.082984
C17	C19	1.388012
C18	C20	1.390032
C19	H46	1.082172
C19	C20	1.383753
C20	H47	1.082801
C21	C22	1.389718
C21	C23	1.390581
C22	C24	1.389079
C22	H48	1.082213
C23	C25	1.385650
C23	H49	1.083063
C24	H50	1.082513
C24	C26	1.387437
C25	H51	1.082459
C25	C26	1.388672
C26	H52	1.082000

Solvation input


CPCM Dielectric	-0.02417854Eh
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	-1117.86489342	Eh
Nuclear Repulsion	2345.17015607	Eh
Electronic Energy	-3463.03504948	Eh
One Electron Energy	-6180.29376547	Eh
Two Electron Energy	2717.25871598	Eh
Potential Energy	-2230.66488489	Eh
Kinetic Energy	1112.79999148	Eh
Virial Ratio	2.00455149
Dispersion correction	-0.029092523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.47981	16.07168	-0.40813
y	-12.75207	13.33676	0.58469
z	5.40384	-5.26468	0.13915
μ [Debye]			1.84661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86489342	Eh
Final Single Point Energy	-1117.89398594
CPCM Dielectric	-0.02417854	Eh
Nuclear Repulsion	2345.17015607	Eh
Dispersion correction	-0.029092523	Eh

Report data

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