Phenothrin_RR_CONF761_octanol

Title:	Phenothrin_RR_CONF761_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417304
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_CONF761_octanol
O	0.329032	-2.535729	-1.166842
O	-0.198672	-2.700111	0.996797
O	1.618490	2.188047	-0.276309
C	-3.089092	-3.148502	-0.173080
C	-2.944227	-1.742518	0.319343
C	-1.911815	-2.300589	-0.631626
C	-4.129719	-3.438312	-1.226447
C	-2.885031	-4.288632	0.792650
C	-3.830287	-0.640752	-0.137800
C	-0.538434	-2.536173	-0.150350
C	-4.971258	-0.290134	0.460692
C	-5.802222	0.849916	-0.043796
C	-5.515744	-0.992936	1.665957
C	1.714636	-2.627928	-0.847505
C	2.236363	-1.377863	-0.192877
C	1.729264	-0.131950	-0.542055
C	3.263213	-1.462018	0.740390
C	2.228278	1.013903	0.060122
C	3.767118	-0.307629	1.321308
C	3.251440	0.938201	0.997230
C	2.326872	3.358416	-0.303474
C	1.737847	4.471518	0.278107
C	3.555747	3.457467	-0.944615
C	2.383307	5.698051	0.210909
C	4.194629	4.687580	-0.994608
C	3.614295	5.810752	-0.419892
H	-2.601160	-1.666970	1.347975
H	-1.971058	-1.959129	-1.659758
H	-3.884037	-4.350711	-1.773564
H	-4.227769	-2.632533	-1.953616
H	-5.108526	-3.585340	-0.764050
H	-3.849783	-4.602668	1.196275
H	-2.250606	-4.027713	1.636789
H	-2.444565	-5.154875	0.294344
H	-3.513448	-0.085494	-1.016335
H	-5.909221	1.626017	0.718855
H	-6.814567	0.519010	-0.290602
H	-5.373021	1.311927	-0.933062
H	-5.642197	-0.296376	2.499014
H	-4.885371	-1.811839	2.009361
H	-6.507108	-1.403601	1.456256
H	2.207783	-2.788839	-1.807034
H	1.915578	-3.502903	-0.225726
H	0.933867	-0.035981	-1.271722
H	3.662233	-2.428844	1.021690
H	4.560439	-0.376687	2.054365
H	3.636095	1.827824	1.479240
H	0.778521	4.377120	0.771582
H	4.008732	2.588926	-1.406523
H	1.920887	6.567255	0.660557
H	5.151607	4.766741	-1.494126
H	4.117148	6.767621	-0.467705

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	1.424912
O1	C10	1.336321
O2	C10	1.207584
O3	C21	1.368323
O3	C18	1.365153
C4	C8	1.508036
C4	C6	1.521579
C4	C7	1.508800
C4	C5	1.496749
C5	C9	1.485924
C5	H27	1.086962
C5	C6	1.510516
C6	H28	1.084970
C6	C10	1.474212
C7	H29	1.091865
C7	H30	1.089802
C7	H31	1.092470
C8	H33	1.087724
C8	H32	1.091915
C8	H34	1.092106
C9	C11	1.335268
C9	H35	1.086518
C11	C13	1.497685
C11	C12	1.498240
C12	H38	1.090166
C12	H37	1.093277
C12	H36	1.093352
C13	H40	1.088990
C13	H39	1.093238
C13	H41	1.093354
C14	H43	1.092048
C14	C15	1.504460
C14	H42	1.090771
C15	C16	1.389739
C15	C17	1.390140
C16	C18	1.387304
C16	H44	1.083642
C17	H45	1.083097
C17	C19	1.387083
C18	C20	1.389519
C19	H46	1.082358
C19	C20	1.386738
C20	H47	1.082461
C21	C22	1.387149
C21	C23	1.389607
C22	C24	1.387630
C22	H48	1.082929
C23	H49	1.083013
C23	C25	1.387028
C24	H50	1.082373
C24	C26	1.387783
C25	H51	1.082401
C25	C26	1.388741
C26	H52	1.082010

Solvation input


CPCM Dielectric	-0.02586413Eh
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	-1117.86927177	Eh
Nuclear Repulsion	2191.54204966	Eh
Electronic Energy	-3309.41132143	Eh
One Electron Energy	-5873.09692968	Eh
Two Electron Energy	2563.68560826	Eh
Potential Energy	-2230.68193735	Eh
Kinetic Energy	1112.81266558	Eh
Virial Ratio	2.00454399
Dispersion correction	-0.023611056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.09792	30.06821	-0.02971
y	-9.82210	9.97219	0.15010
z	2.09889	-2.73839	-0.63950
μ [Debye]			1.67137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86927177	Eh
Final Single Point Energy	-1117.89288282
CPCM Dielectric	-0.02586413	Eh
Nuclear Repulsion	2191.54204966	Eh
Dispersion correction	-0.023611056	Eh

Report data

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