Phenothrin_RS_CONF541_octanol

Title:	Phenothrin_RS_CONF541_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462279
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_CONF541_octanol
O	-1.106516	1.776558	0.707504
O	-1.326227	-0.439290	0.831103
O	3.556264	-0.875161	-2.025505
C	-4.236018	0.178682	-0.159350
C	-4.355952	0.105776	1.330499
C	-3.269107	0.976515	0.699028
C	-5.264905	1.009856	-0.888731
C	-3.769627	-1.009172	-0.963395
C	-4.061557	-1.106072	2.117928
C	-1.833616	0.653949	0.757072
C	-4.738220	-1.520587	3.195851
C	-4.330232	-2.772268	3.915588
C	-5.918509	-0.824453	3.803028
C	0.309073	1.637007	0.647904
C	0.786860	1.115593	-0.680489
C	1.945802	0.351670	-0.723037
C	0.119490	1.420390	-1.863871
C	2.442888	-0.085183	-1.944641
C	0.611793	0.954490	-3.073352
C	1.780212	0.208614	-3.126060
C	4.670963	-0.562559	-1.298025
C	5.421442	-1.623179	-0.808894
C	5.083115	0.749289	-1.094120
C	6.593056	-1.367288	-0.111462
C	6.251230	0.989488	-0.384778
C	7.010546	-0.062173	0.110131
H	-5.153845	0.718154	1.734731
H	-3.469333	2.040900	0.736650
H	-6.147701	0.410688	-1.121495
H	-4.864214	1.390481	-1.830698
H	-5.592730	1.865951	-0.297035
H	-3.079706	-1.663713	-0.439085
H	-3.279437	-0.680876	-1.882142
H	-4.633531	-1.611213	-1.251718
H	-3.227210	-1.716171	1.794915
H	-4.112796	-2.566728	4.967552
H	-3.446086	-3.234156	3.475607
H	-5.135540	-3.511962	3.907929
H	-6.295665	0.010912	3.216739
H	-5.670864	-0.443949	4.797510
H	-6.744901	-1.526511	3.940503
H	0.677087	1.012689	1.465482
H	0.691058	2.646166	0.811761
H	2.453967	0.092816	0.199074
H	-0.784743	2.015473	-1.850904
H	0.088041	1.186853	-3.991593
H	2.170712	-0.146844	-4.071203
H	5.090487	-2.640244	-0.977922
H	4.508394	1.579560	-1.485001
H	7.176449	-2.196742	0.267017
H	6.570849	2.011439	-0.225945
H	7.921298	0.134279	0.660296

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	1.423699
O1	C10	1.338425
O2	C10	1.207516
O3	C21	1.367297
O3	C18	1.367556
C4	C6	1.519298
C4	C7	1.510449
C4	C5	1.496446
C4	C8	1.508312
C5	H27	1.083994
C5	C6	1.529109
C5	C9	1.474886
C6	H28	1.083707
C6	C10	1.472431
C7	H30	1.092122
C7	H31	1.091088
C7	H29	1.092021
C8	H33	1.091861
C8	H34	1.091748
C8	H32	1.085963
C9	C11	1.338512
C9	H35	1.082910
C11	C12	1.500394
C11	C13	1.498782
C12	H36	1.093688
C12	H37	1.090247
C12	H38	1.093493
C13	H40	1.093209
C13	H41	1.093027
C13	H39	1.088033
C14	C15	1.504919
C14	H43	1.091404
C14	H42	1.092539
C15	C16	1.388717
C15	C17	1.392364
C16	H44	1.084217
C16	C18	1.389335
C17	C19	1.386459
C17	H45	1.082557
C18	C20	1.386076
C19	H46	1.082347
C19	C20	1.387196
C20	H47	1.082652
C21	C22	1.388302
C21	C23	1.390105
C22	C24	1.387289
C22	H48	1.082831
C23	H49	1.082794
C23	C25	1.387571
C24	C26	1.388066
C24	H50	1.082399
C25	H51	1.082482
C25	C26	1.388339
C26	H52	1.082009

Solvation input


CPCM Dielectric	-0.02618172Eh
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	-1117.86735377	Eh
Nuclear Repulsion	2183.07133861	Eh
Electronic Energy	-3300.93869239	Eh
One Electron Energy	-5856.08747897	Eh
Two Electron Energy	2555.14878659	Eh
Potential Energy	-2230.66796334	Eh
Kinetic Energy	1112.80060956	Eh
Virial Ratio	2.00455315
Dispersion correction	-0.023365285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.04251	31.42231	-0.62020
y	-4.20719	5.45987	1.25267
z	11.88380	-11.59853	0.28527
μ [Debye]			3.62615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86735377	Eh
Final Single Point Energy	-1117.89071906
CPCM Dielectric	-0.02618172	Eh
Nuclear Repulsion	2183.07133861	Eh
Dispersion correction	-0.023365285	Eh

Report data

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