Phenothrin_RS_CONF118_octanol

Title:	Phenothrin_RS_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417036
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_RS_CONF118_octanol
O	-2.006490	2.130839	0.428905
O	-2.838863	0.974779	-1.290937
O	3.149431	1.091558	0.696894
C	-4.723052	-0.391993	0.740837
C	-3.437174	-1.127074	0.894777
C	-3.452984	0.407932	0.956584
C	-5.659293	-0.399204	1.927775
C	-5.461290	-0.378119	-0.575765
C	-2.778116	-1.847556	-0.222387
C	-2.769096	1.169540	-0.100690
C	-1.463153	-2.065886	-0.306641
C	-0.859772	-2.796525	-1.466322
C	-0.482126	-1.567284	0.707692
C	-1.187037	2.902148	-0.460111
C	0.050131	2.149614	-0.863269
C	1.043973	1.913648	0.081908
C	0.211633	1.669602	-2.157970
C	2.193143	1.220588	-0.269800
C	1.365688	0.978876	-2.500897
C	2.365054	0.751167	-1.567239
C	3.953494	-0.013317	0.750461
C	5.287231	0.194262	1.073927
C	3.464277	-1.300401	0.559939
C	6.135683	-0.895255	1.210269
C	4.326896	-2.379245	0.688628
C	5.663078	-2.185287	1.012991
H	-3.272475	-1.564273	1.876384
H	-3.328939	0.823323	1.949955
H	-5.119548	-0.407566	2.875924
H	-6.300500	-1.282926	1.905010
H	-6.307031	0.479838	1.921677
H	-6.163644	-1.214098	-0.602541
H	-4.821678	-0.461035	-1.449013
H	-6.044654	0.539046	-0.678615
H	-3.416094	-2.227199	-1.014948
H	-1.609978	-3.112417	-2.191279
H	-0.311191	-3.683207	-1.137529
H	-0.136110	-2.161499	-1.986043
H	-0.950613	-1.140464	1.593057
H	0.156871	-0.795180	0.269511
H	0.182280	-2.371141	1.035420
H	-0.924847	3.790828	0.113564
H	-1.756647	3.224373	-1.333109
H	0.934438	2.280859	1.096320
H	-0.556303	1.840666	-2.901156
H	1.495642	0.615878	-3.512376
H	3.264556	0.223967	-1.858640
H	5.655737	1.201360	1.224509
H	2.422639	-1.469978	0.318840
H	7.174386	-0.729106	1.465653
H	3.943796	-3.380621	0.539011
H	6.328553	-3.032377	1.114582

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	C10	1.336463
O1	C14	1.434144
O2	C10	1.208092
O3	C21	1.367529
O3	C18	1.365882
C4	C6	1.516410
C4	C8	1.509513
C4	C5	1.489135
C4	C7	1.511761
C5	C9	1.483748
C5	H27	1.087116
C5	C6	1.536331
C6	C10	1.471590
C6	H28	1.083846
C7	H29	1.091046
C7	H30	1.092076
C7	H31	1.091932
C8	H34	1.091826
C8	H32	1.092190
C8	H33	1.085606
C9	H35	1.085955
C9	C11	1.335625
C11	C13	1.496626
C11	C12	1.497585
C12	H36	1.090027
C12	H38	1.094100
C12	H37	1.093275
C13	H41	1.093173
C13	H40	1.093830
C13	H39	1.088819
C14	H43	1.091059
C14	H42	1.089770
C14	C15	1.503140
C15	C17	1.390232
C15	C16	1.391676
C16	C18	1.387308
C16	H44	1.084377
C17	C19	1.388000
C17	H45	1.082273
C18	C20	1.390416
C19	H46	1.082472
C19	C20	1.386471
C20	H47	1.082570
C21	C22	1.388011
C21	C23	1.390042
C22	H48	1.082921
C22	C24	1.387626
C23	C25	1.387291
C23	H49	1.082541
C24	H50	1.082465
C24	C26	1.387969
C25	C26	1.388601
C25	H51	1.082545
C26	H52	1.082007

Solvation input


CPCM Dielectric	-0.02499805Eh
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	-1117.86562980	Eh
Nuclear Repulsion	2309.84709891	Eh
Electronic Energy	-3427.71272871	Eh
One Electron Energy	-6109.57439586	Eh
Two Electron Energy	2681.86166715	Eh
Potential Energy	-2230.66499543	Eh
Kinetic Energy	1112.79936564	Eh
Virial Ratio	2.00455272
Dispersion correction	-0.028330189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.19526	18.53466	0.33940
y	-13.44047	13.07627	-0.36420
z	0.63611	-0.10315	0.53296
μ [Debye]			1.85375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8656298	Eh
Final Single Point Energy	-1117.89395998
CPCM Dielectric	-0.02499805	Eh
Nuclear Repulsion	2309.84709891	Eh
Dispersion correction	-0.028330189	Eh

Report data

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