Phenothrin_RS_CONF123_gas

Title:	Phenothrin_RS_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462017
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF123_gas
O	-1.959597	1.427689	-1.824491
O	-1.003311	-0.528932	-1.327626
O	3.460707	1.126690	-0.119041
C	-3.791246	-1.330035	-0.202256
C	-3.122624	-0.638646	0.945741
C	-3.162097	0.026413	-0.434147
C	-5.302685	-1.337920	-0.201907
C	-3.206432	-2.588753	-0.794209
C	-1.873655	-1.121580	1.561018
C	-1.928991	0.233855	-1.220131
C	-1.557112	-1.061391	2.857983
C	-0.249340	-1.609843	3.347806
C	-2.416295	-0.474871	3.938059
C	-0.777115	1.833991	-2.517744
C	0.285413	2.272462	-1.550506
C	1.401910	1.479715	-1.327821
C	0.123415	3.455008	-0.836489
C	2.337982	1.854638	-0.372595
C	1.073472	3.833963	0.096606
C	2.177870	3.033056	0.341485
C	3.438368	-0.237065	-0.114450
C	4.623438	-0.871887	-0.463624
C	2.328134	-0.982252	0.265967
C	4.698144	-2.254670	-0.430866
C	2.415499	-2.366231	0.277728
C	3.593865	-3.010762	-0.066060
H	-3.808359	-0.161336	1.636357
H	-3.859883	0.851924	-0.513463
H	-5.692265	-1.427184	-1.217707
H	-5.718455	-0.428098	0.233436
H	-5.681515	-2.183273	0.375387
H	-3.537780	-3.449763	-0.211118
H	-2.122192	-2.600971	-0.824665
H	-3.562302	-2.725980	-1.816744
H	-1.149860	-1.575809	0.896157
H	0.350348	-0.830199	3.824289
H	0.348214	-2.037279	2.543520
H	-0.402938	-2.388409	4.099722
H	-2.683585	-1.239807	4.672058
H	-3.341425	-0.030517	3.577686
H	-1.871156	0.299550	4.483324
H	-1.099689	2.665453	-3.144187
H	-0.416087	1.036814	-3.169882
H	1.520460	0.556879	-1.880600
H	-0.746707	4.076366	-1.008151
H	0.950903	4.755148	0.650647
H	2.917374	3.314308	1.079554
H	5.479061	-0.276782	-0.754785
H	1.398556	-0.500515	0.540321
H	5.625073	-2.742466	-0.702459
H	1.545184	-2.944201	0.560820
H	3.650822	-4.090604	-0.050907

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	1.338442
O1	C14	1.429666
O2	C10	1.204277
O3	C21	1.363946
O3	C18	1.361877
C4	C7	1.511460
C4	C8	1.508903
C4	C5	1.497655
C4	C6	1.513127
C5	C9	1.473674
C5	C6	1.532303
C5	H27	1.083978
C6	H28	1.083820
C6	C10	1.476941
C7	H31	1.091514
C7	H29	1.091600
C7	H30	1.090947
C8	H32	1.091387
C8	H33	1.084736
C8	H34	1.091354
C9	C11	1.336391
C9	H35	1.082702
C11	C13	1.499588
C11	C12	1.500331
C12	H37	1.089334
C12	H38	1.093222
C12	H36	1.092935
C13	H40	1.087743
C13	H41	1.092803
C13	H39	1.093309
C14	H43	1.091383
C14	H42	1.089869
C14	C15	1.502256
C15	C17	1.390855
C15	C16	1.387300
C16	H44	1.082241
C16	C18	1.388976
C17	C19	1.384515
C17	H45	1.082897
C18	C20	1.387161
C19	C20	1.386042
C19	H46	1.081927
C20	H47	1.081996
C21	C22	1.388997
C21	C23	1.390194
C22	C24	1.385187
C22	H48	1.082135
C23	H49	1.082338
C23	C25	1.386784
C24	H50	1.082084
C24	C26	1.387152
C25	H51	1.082423
C25	C26	1.386419
C26	H52	1.081449

Total SCF energy

	Value	Units
Total Energy	-1117.84500853	Eh
Nuclear Repulsion	2324.18285963	Eh
Electronic Energy	-3442.02786816	Eh
One Electron Energy	-6137.35107207	Eh
Two Electron Energy	2695.32320391	Eh
Potential Energy	-2230.69662821	Eh
Kinetic Energy	1112.85161968	Eh
Virial Ratio	2.00448702
Dispersion correction	-0.026452797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.49145	19.66860	-0.82286
y	-12.88656	13.07192	0.18536
z	13.05005	-12.85400	0.19606
μ [Debye]			2.20110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84500853	Eh
Final Single Point Energy	-1117.87146133
Nuclear Repulsion	2324.18285963	Eh
Dispersion correction	-0.026452797	Eh

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