Phenothrin_RR_CONF149_octanol

Title:	Phenothrin_RR_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410649
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_CONF149_octanol
O	0.305170	-2.270528	-1.183217
O	-0.443401	-0.168792	-1.361715
O	3.823376	1.795121	0.450159
C	-2.325516	-1.070167	0.968384
C	-3.091147	-1.131371	-0.318895
C	-1.748254	-1.820548	-0.222376
C	-2.771808	-1.927580	2.127474
C	-1.754303	0.257551	1.400994
C	-4.312941	-1.954178	-0.467948
C	-0.589641	-1.304673	-0.974640
C	-5.551633	-1.487106	-0.650200
C	-6.716129	-2.421246	-0.782185
C	-5.901326	-0.032785	-0.725655
C	1.550560	-1.931483	-1.812138
C	2.518113	-1.393910	-0.797194
C	2.723547	-0.025635	-0.673807
C	3.187824	-2.269844	0.054203
C	3.574632	0.457849	0.312049
C	4.052073	-1.777125	1.019035
C	4.242304	-0.409932	1.162064
C	2.788275	2.688325	0.409402
C	1.545368	2.415035	0.969371
C	3.044954	3.921546	-0.173934
C	0.558575	3.389762	0.935077
C	2.050441	4.888564	-0.193776
C	0.802302	4.627241	0.354475
H	-3.074600	-0.204076	-0.883170
H	-1.775653	-2.901046	-0.129043
H	-3.120601	-2.911931	1.817138
H	-3.587941	-1.443390	2.668053
H	-1.952000	-2.075744	2.833104
H	-2.466080	0.759333	2.059999
H	-1.554898	0.928808	0.569235
H	-0.827255	0.125713	1.963509
H	-4.179201	-3.030961	-0.411095
H	-6.414454	-3.467423	-0.727367
H	-7.237055	-2.270909	-1.731668
H	-7.453825	-2.242180	0.004904
H	-5.041368	0.629574	-0.646370
H	-6.595285	0.233590	0.076194
H	-6.414788	0.195751	-1.663180
H	1.396291	-1.231390	-2.633792
H	1.912118	-2.869210	-2.231740
H	2.220080	0.659420	-1.344657
H	3.039767	-3.338485	-0.043487
H	4.576625	-2.459141	1.675597
H	4.906213	-0.019255	1.923058
H	1.341972	1.458676	1.434768
H	4.018055	4.121633	-0.604991
H	-0.408008	3.176674	1.374010
H	2.254278	5.849429	-0.648614
H	0.027254	5.382042	0.332564

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	1.435789
O1	C10	1.333067
O2	C10	1.208900
O3	C18	1.367203
O3	C21	1.367812
C4	C8	1.508732
C4	C5	1.499008
C4	C6	1.521254
C4	C7	1.509246
C5	H27	1.085613
C5	C6	1.512495
C5	C9	1.480543
C6	C10	1.474589
C6	H28	1.084868
C7	H31	1.091765
C7	H30	1.092126
C7	H29	1.089455
C8	H33	1.087277
C8	H34	1.092347
C8	H32	1.092108
C9	C11	1.336312
C9	H35	1.086545
C11	C12	1.498696
C11	C13	1.497674
C12	H37	1.093381
C12	H36	1.090183
C12	H38	1.093512
C13	H40	1.093388
C13	H41	1.093081
C13	H39	1.088363
C14	H43	1.089092
C14	H42	1.090433
C14	C15	1.501751
C15	C16	1.389102
C15	C17	1.393072
C16	C18	1.389250
C16	H44	1.082968
C17	H45	1.083263
C17	C19	1.385857
C18	C20	1.386130
C19	C20	1.387754
C19	H46	1.082300
C20	H47	1.082828
C21	C22	1.390349
C21	C23	1.388164
C22	C24	1.387454
C22	H48	1.082860
C23	H49	1.082945
C23	C25	1.387290
C24	H50	1.082752
C24	C26	1.388472
C25	C26	1.388063
C25	H51	1.082446
C26	H52	1.082083

Solvation input


CPCM Dielectric	-0.02475220Eh
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	-1117.86943917	Eh
Nuclear Repulsion	2259.56562383	Eh
Electronic Energy	-3377.43506300	Eh
One Electron Energy	-6009.00735797	Eh
Two Electron Energy	2631.57229497	Eh
Potential Energy	-2230.67993532	Eh
Kinetic Energy	1112.81049615	Eh
Virial Ratio	2.00454610
Dispersion correction	-0.025465829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.87814	33.14318	-0.73496
y	-6.73189	5.82218	-0.90970
z	5.06614	-4.63384	0.43230
μ [Debye]			3.16921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86943917	Eh
Final Single Point Energy	-1117.89490499
CPCM Dielectric	-0.0247522	Eh
Nuclear Repulsion	2259.56562383	Eh
Dispersion correction	-0.025465829	Eh

Report data

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