Phenothrin_RR_CONF58_octanol

Title:	Phenothrin_RR_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417338
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_CONF58_octanol
O	0.416720	-2.099545	1.090315
O	-0.260526	-2.346417	-1.029545
O	3.284131	1.704499	-0.720070
C	-2.107628	0.066531	-0.103655
C	-2.912061	-1.188265	-0.265697
C	-1.655175	-1.223912	0.566117
C	-2.615947	1.142299	0.823654
C	-1.363497	0.613018	-1.295687
C	-4.223238	-1.372037	0.403138
C	-0.461632	-1.949100	0.092480
C	-5.412915	-1.299244	-0.199995
C	-6.684602	-1.510757	0.563928
C	-5.591334	-1.000352	-1.656616
C	1.663532	-2.723693	0.822355
C	2.728430	-1.756615	0.372959
C	2.453642	-0.432521	0.056820
C	4.034897	-2.230518	0.280676
C	3.487153	0.408992	-0.343368
C	5.053005	-1.383690	-0.124918
C	4.790080	-0.057710	-0.433500
C	2.232118	2.435893	-0.240661
C	1.524725	3.198447	-1.158934
C	1.918930	2.484355	1.112794
C	0.500111	4.024071	-0.717893
C	0.881767	3.301967	1.537487
C	0.170255	4.075348	0.628977
H	-2.815054	-1.653506	-1.242292
H	-1.786823	-1.240884	1.643063
H	-3.106136	0.739225	1.709340
H	-3.338578	1.778917	0.308072
H	-1.795768	1.780144	1.159513
H	-1.988917	1.341778	-1.815838
H	-1.089319	-0.151744	-2.019885
H	-0.451344	1.129292	-0.988930
H	-4.201312	-1.579376	1.469458
H	-7.327575	-0.628167	0.508189
H	-6.502715	-1.728043	1.616595
H	-7.262542	-2.338863	0.144732
H	-6.114679	-1.816739	-2.161579
H	-4.653910	-0.828250	-2.182919
H	-6.211755	-0.110108	-1.790329
H	1.550197	-3.529249	0.093206
H	1.963836	-3.183024	1.764797
H	1.446862	-0.042033	0.121799
H	4.255125	-3.261833	0.530016
H	6.067766	-1.754139	-0.192526
H	5.584827	0.608588	-0.744288
H	1.781445	3.149601	-2.209874
H	2.477012	1.897641	1.831952
H	-0.046588	4.622565	-1.435237
H	0.635362	3.339527	2.590868
H	-0.633509	4.714327	0.970433

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	1.419825
O1	C10	1.337838
O2	C10	1.207164
O3	C18	1.364354
O3	C21	1.368028
C4	C8	1.507753
C4	C7	1.508498
C4	C5	1.499294
C4	C6	1.522679
C5	H27	1.086093
C5	C6	1.507630
C5	C9	1.483340
C6	H28	1.085095
C6	C10	1.474712
C7	H30	1.092384
C7	H31	1.091944
C7	H29	1.089584
C8	H34	1.092091
C8	H33	1.088346
C8	H32	1.092153
C9	H35	1.086512
C9	C11	1.335814
C11	C13	1.497636
C11	C12	1.498501
C12	H38	1.093389
C12	H37	1.090139
C12	H36	1.093383
C13	H40	1.088751
C13	H39	1.093328
C13	H41	1.093314
C14	H43	1.090580
C14	C15	1.507052
C14	H42	1.092439
C15	C17	1.392823
C15	C16	1.388768
C16	C18	1.391560
C16	H44	1.081808
C17	H45	1.083643
C17	C19	1.384979
C18	C20	1.386922
C19	C20	1.386570
C19	H46	1.082378
C20	H47	1.082666
C21	C23	1.390063
C21	C22	1.387486
C22	H48	1.082943
C22	C24	1.387806
C23	C25	1.387285
C23	H49	1.082994
C24	H50	1.082431
C24	C26	1.387621
C25	C26	1.389157
C25	H51	1.082468
C26	H52	1.082092

Solvation input


CPCM Dielectric	-0.02521994Eh
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	-1117.86901096	Eh
Nuclear Repulsion	2300.64620958	Eh
Electronic Energy	-3418.51522055	Eh
One Electron Energy	-6090.75026278	Eh
Two Electron Energy	2672.23504223	Eh
Potential Energy	-2230.66179067	Eh
Kinetic Energy	1112.79277971	Eh
Virial Ratio	2.00456170
Dispersion correction	-0.027568723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.58592	30.89351	-0.69241
y	1.07367	-0.71511	0.35856
z	-0.15681	1.24566	1.08885
μ [Debye]			3.40411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86901096	Eh
Final Single Point Energy	-1117.89657969
CPCM Dielectric	-0.02521994	Eh
Nuclear Repulsion	2300.64620958	Eh
Dispersion correction	-0.027568723	Eh

Report data

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