Phenothrin_RR_CONF298_octanol

Title:	Phenothrin_RR_CONF298_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461776
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_RR_CONF298_octanol
O	0.024516	-2.349667	-0.093946
O	-1.026160	-1.050848	1.387728
O	2.227675	3.196671	0.136825
C	-3.372335	-3.107735	1.066171
C	-3.604092	-1.971985	0.133883
C	-2.253466	-2.680318	0.130065
C	-3.977382	-4.455438	0.752981
C	-3.287822	-2.828924	2.547065
C	-4.485115	-2.060236	-1.057825
C	-1.062032	-1.936654	0.566728
C	-4.391545	-1.266966	-2.128728
C	-5.334578	-1.399652	-3.284728
C	-3.352028	-0.197787	-2.273188
C	1.228213	-1.610599	0.099464
C	1.162531	-0.247810	-0.534679
C	1.737511	0.835737	0.115397
C	0.553363	-0.066059	-1.773914
C	1.720592	2.089902	-0.483367
C	0.516914	1.195901	-2.346050
C	1.107612	2.279585	-1.712373
C	3.423441	3.145864	0.796154
C	3.555228	3.964528	1.910199
C	4.491116	2.370742	0.358287
C	4.764250	4.007797	2.588584
C	5.690651	2.415947	1.054958
C	5.835618	3.230447	2.169773
H	-3.566966	-0.994245	0.607885
H	-2.080291	-3.350034	-0.704433
H	-3.420548	-5.248539	1.255926
H	-3.976340	-4.681915	-0.313301
H	-5.010481	-4.506937	1.103502
H	-4.272104	-2.967610	2.999858
H	-2.967093	-1.814758	2.773684
H	-2.600843	-3.519156	3.041135
H	-5.267215	-2.814184	-1.040783
H	-5.887003	-0.470813	-3.450996
H	-6.060100	-2.199808	-3.137284
H	-4.791552	-1.603439	-4.211666
H	-2.681599	-0.127083	-1.418196
H	-3.819388	0.781085	-2.411489
H	-2.742436	-0.372717	-3.164207
H	2.000415	-2.214246	-0.378728
H	1.479669	-1.537742	1.159644
H	2.187156	0.698845	1.092360
H	0.102062	-0.901433	-2.294162
H	0.033544	1.338403	-3.304139
H	1.088415	3.264015	-2.162816
H	2.716774	4.567200	2.237175
H	4.400456	1.740580	-0.517527
H	4.863467	4.649929	3.454430
H	6.520747	1.810750	0.713704
H	6.775414	3.261261	2.705130

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	1.425663
O1	C10	1.337033
O2	C10	1.208296
O3	C18	1.366276
O3	C21	1.366438
C4	C5	1.487548
C4	C7	1.510124
C4	C8	1.509280
C4	C6	1.520147
C5	H27	1.087213
C5	C6	1.525104
C5	C9	1.484641
C6	H28	1.083926
C6	C10	1.470791
C7	H31	1.092159
C7	H29	1.091800
C7	H30	1.090069
C8	H34	1.092001
C8	H32	1.092276
C8	H33	1.087546
C9	H35	1.086466
C9	C11	1.335989
C11	C12	1.497749
C11	C13	1.498202
C12	H36	1.093417
C12	H38	1.093444
C12	H37	1.090125
C13	H40	1.093500
C13	H41	1.093672
C13	H39	1.088800
C14	H42	1.090575
C14	H43	1.092026
C14	C15	1.504542
C15	C17	1.392775
C15	C16	1.388263
C16	C18	1.389868
C16	H44	1.084148
C17	C19	1.386078
C17	H45	1.082673
C18	C20	1.386427
C19	H46	1.082538
C19	C20	1.387387
C20	H47	1.082760
C21	C22	1.388767
C21	C23	1.390134
C22	H48	1.083112
C22	C24	1.387016
C23	C25	1.387904
C23	H49	1.082762
C24	H50	1.082528
C24	C26	1.388346
C25	C26	1.388250
C25	H51	1.082487
C26	H52	1.082023

Solvation input


CPCM Dielectric	-0.02535662Eh
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	-1117.86866156	Eh
Nuclear Repulsion	2214.20920323	Eh
Electronic Energy	-3332.07786479	Eh
One Electron Energy	-5918.16783149	Eh
Two Electron Energy	2586.08996670	Eh
Potential Energy	-2230.67169062	Eh
Kinetic Energy	1112.80302906	Eh
Virial Ratio	2.00455214
Dispersion correction	-0.024893402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.32000	25.49660	0.17660
y	-16.14328	15.14922	-0.99406
z	-5.13823	4.29528	-0.84295
μ [Debye]			3.34312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86866156	Eh
Final Single Point Energy	-1117.89355496
CPCM Dielectric	-0.02535662	Eh
Nuclear Repulsion	2214.20920323	Eh
Dispersion correction	-0.024893402	Eh

Report data

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