Phenothrin_RS_CONF1130_octanol

Title:	Phenothrin_RS_CONF1130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406082
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_CONF1130_octanol
O	-0.829624	0.188396	0.506914
O	-2.092415	-0.637677	2.147315
O	3.717012	0.883573	-1.877964
C	-3.807607	-1.952025	-0.081953
C	-4.306898	-0.550414	-0.025022
C	-2.803001	-0.818038	-0.141768
C	-3.991948	-2.695162	-1.384718
C	-3.908208	-2.855678	1.122209
C	-4.912238	0.030944	1.199687
C	-1.910203	-0.445648	0.968441
C	-4.828956	1.313542	1.560841
C	-5.504473	1.822239	2.797131
C	-4.048623	2.336988	0.795091
C	0.124342	0.648619	1.470363
C	1.187157	1.402859	0.729368
C	1.968120	0.750319	-0.220745
C	1.398207	2.751698	0.987325
C	2.957981	1.451398	-0.893961
C	2.390389	3.443429	0.305770
C	3.177649	2.798237	-0.632607
C	4.204214	-0.386845	-1.746511
C	4.655150	-0.894836	-0.533686
C	4.294993	-1.143571	-2.907308
C	5.186521	-2.176232	-0.492567
C	4.839930	-2.418001	-2.852204
C	5.281607	-2.943544	-1.645685
H	-4.720444	-0.169931	-0.955917
H	-2.381631	-0.623110	-1.121196
H	-4.976148	-3.167005	-1.420687
H	-3.243116	-3.481895	-1.497884
H	-3.911884	-2.033735	-2.248569
H	-4.853520	-3.401441	1.086718
H	-3.866861	-2.334816	2.074139
H	-3.105621	-3.595805	1.114539
H	-5.487395	-0.644359	1.826970
H	-6.232268	2.601660	2.555902
H	-4.780824	2.276464	3.479437
H	-6.024907	1.031640	3.337873
H	-3.642200	1.959556	-0.141587
H	-3.213516	2.710770	1.394870
H	-4.670470	3.205563	0.563020
H	0.552355	-0.204787	2.002935
H	-0.358555	1.295475	2.205834
H	1.800754	-0.299928	-0.430760
H	0.786692	3.263189	1.720204
H	2.555102	4.493486	0.509412
H	3.954459	3.331730	-1.165859
H	4.602016	-0.304142	0.372223
H	3.944524	-0.733045	-3.846174
H	5.536073	-2.571799	0.452452
H	4.910269	-3.004101	-3.759518
H	5.699524	-3.940728	-1.604738

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	1.431814
O1	C10	1.335167
O2	C10	1.208230
O3	C18	1.366314
O3	C21	1.366970
C4	C5	1.488975
C4	C8	1.508879
C4	C7	1.511103
C4	C6	1.516159
C5	C9	1.484697
C5	H27	1.087361
C5	C6	1.531979
C6	H28	1.083895
C6	C10	1.472524
C7	H30	1.092019
C7	H31	1.090933
C7	H29	1.092053
C8	H33	1.085899
C8	H32	1.092123
C8	H34	1.091784
C9	C11	1.335075
C9	H35	1.086427
C11	C12	1.497835
C11	C13	1.497576
C12	H37	1.093403
C12	H36	1.093332
C12	H38	1.090092
C13	H40	1.094007
C13	H39	1.088577
C13	H41	1.093148
C14	H42	1.093220
C14	H43	1.092030
C14	C15	1.499176
C15	C17	1.389407
C15	C16	1.392274
C16	C18	1.387284
C16	H44	1.084037
C17	H45	1.082906
C17	C19	1.388321
C18	C20	1.389437
C19	H46	1.082229
C19	C20	1.384414
C20	H47	1.082777
C21	C23	1.388641
C21	C22	1.390087
C22	C24	1.387812
C22	H48	1.082781
C23	C25	1.387143
C23	H49	1.082973
C24	H50	1.082461
C24	C26	1.388341
C25	C26	1.388151
C25	H51	1.082441
C26	H52	1.081992

Solvation input


CPCM Dielectric	-0.02590118Eh
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	-1117.86697241	Eh
Nuclear Repulsion	2199.01937640	Eh
Electronic Energy	-3316.88634881	Eh
One Electron Energy	-5887.64788957	Eh
Two Electron Energy	2570.76154076	Eh
Potential Energy	-2230.67077920	Eh
Kinetic Energy	1112.80380679	Eh
Virial Ratio	2.00454992
Dispersion correction	-0.023764540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.26738	29.31329	0.04591
y	-3.80201	3.93799	0.13598
z	6.14880	-6.58883	-0.44003
μ [Debye]			1.17645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86697241	Eh
Final Single Point Energy	-1117.89073695
CPCM Dielectric	-0.02590118	Eh
Nuclear Repulsion	2199.0193764	Eh
Dispersion correction	-0.023764540	Eh

Report data

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