Phenothrin_RR_CONF101_octanol

Title:	Phenothrin_RR_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461680
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_CONF101_octanol
O	0.353741	-2.084830	-1.365039
O	0.041467	-3.035698	0.631614
O	2.086901	2.118870	1.001047
C	-3.005248	-2.921152	-0.205066
C	-2.677723	-1.767371	0.674660
C	-1.804622	-2.047316	-0.538240
C	-4.157326	-2.798123	-1.173628
C	-2.822973	-4.320376	0.327912
C	-3.503221	-0.533869	0.730288
C	-0.407118	-2.461129	-0.331997
C	-3.020854	0.691724	0.950916
C	-3.920424	1.887298	1.016694
C	-1.562972	0.981480	1.131725
C	1.762491	-2.262796	-1.247642
C	2.380558	-1.326391	-0.244384
C	1.918285	-0.018656	-0.125403
C	3.442637	-1.758424	0.540515
C	2.527965	0.846263	0.773981
C	4.047377	-0.882801	1.430841
C	3.598535	0.421931	1.551105
C	1.560025	2.899427	0.011904
C	0.580939	3.805114	0.401411
C	2.002811	2.862895	-1.304768
C	0.031699	4.666541	-0.535657
C	1.435286	3.724096	-2.234038
C	0.448705	4.625436	-1.859224
H	-2.203172	-2.045035	1.613364
H	-1.949749	-1.388164	-1.386581
H	-4.024855	-3.483717	-2.012899
H	-4.255992	-1.792978	-1.584015
H	-5.101391	-3.052650	-0.687153
H	-3.752326	-4.655963	0.792843
H	-2.040856	-4.392391	1.080219
H	-2.586441	-5.022681	-0.473826
H	-4.576106	-0.654832	0.606435
H	-3.848164	2.379867	1.989955
H	-4.965450	1.626951	0.847815
H	-3.632872	2.634524	0.271914
H	-1.394286	1.561466	2.042599
H	-1.192205	1.592728	0.304794
H	-0.946738	0.086188	1.190676
H	2.147150	-2.050928	-2.246101
H	2.011092	-3.300442	-1.015320
H	1.082131	0.319154	-0.725252
H	3.793837	-2.779856	0.460765
H	4.874268	-1.220092	2.042250
H	4.063704	1.106418	2.249246
H	0.254068	3.831963	1.433429
H	2.780390	2.176165	-1.613827
H	-0.732287	5.368335	-0.226467
H	1.776957	3.688946	-3.260526
H	0.011743	5.292356	-2.590738

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	1.424791
O1	C10	1.337043
O2	C10	1.208265
O3	C21	1.365749
O3	C18	1.365879
C4	C5	1.487414
C4	C8	1.508349
C4	C6	1.521873
C4	C7	1.510143
C5	H27	1.087870
C5	C6	1.520461
C5	C9	1.485284
C6	H28	1.084078
C6	C10	1.472004
C7	H29	1.091771
C7	H30	1.090169
C7	H31	1.092108
C8	H32	1.092006
C8	H33	1.087593
C8	H34	1.091771
C9	C11	1.335452
C9	H35	1.086763
C11	C13	1.497354
C11	C12	1.497648
C12	H36	1.093198
C12	H37	1.090128
C12	H38	1.093494
C13	H39	1.092946
C13	H41	1.088470
C13	H40	1.093118
C14	H43	1.092010
C14	C15	1.505121
C14	H42	1.090766
C15	C16	1.392129
C15	C17	1.389507
C16	H44	1.083092
C16	C18	1.388771
C17	H45	1.083063
C17	C19	1.387482
C18	C20	1.389280
C19	C20	1.385008
C19	H46	1.082282
C20	H47	1.082731
C21	C22	1.389458
C21	C23	1.389611
C22	H48	1.082879
C22	C24	1.386296
C23	H49	1.082472
C23	C25	1.388270
C24	C26	1.388313
C24	H50	1.082492
C25	H51	1.082429
C25	C26	1.387891
C26	H52	1.082049

Solvation input


CPCM Dielectric	-0.02480837Eh
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	-1117.86805626	Eh
Nuclear Repulsion	2321.15540088	Eh
Electronic Energy	-3439.02345714	Eh
One Electron Energy	-6131.92282610	Eh
Two Electron Energy	2692.89936897	Eh
Potential Energy	-2230.67692154	Eh
Kinetic Energy	1112.80886528	Eh
Virial Ratio	2.00454633
Dispersion correction	-0.027572409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.95628	22.62286	-0.33342
y	-3.93179	4.43629	0.50451
z	-0.85642	-0.31874	-1.17516
μ [Debye]			3.35930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86805626	Eh
Final Single Point Energy	-1117.89562866
CPCM Dielectric	-0.02480837	Eh
Nuclear Repulsion	2321.15540088	Eh
Dispersion correction	-0.027572409	Eh

Report data

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