Phenothrin_RS_CONF64_octanol

Title:	Phenothrin_RS_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410066
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_CONF64_octanol
O	-1.300647	1.235670	-1.373927
O	-1.470284	1.394439	0.847467
O	3.673351	0.724873	-0.388214
C	-1.454703	-1.756928	0.609465
C	-2.899849	-1.382508	0.726973
C	-2.011599	-0.662665	-0.285772
C	-1.131566	-3.049394	-0.100841
C	-0.481677	-1.438611	1.716270
C	-3.472747	-0.729680	1.919114
C	-1.582798	0.740743	-0.161021
C	-4.649788	-1.024580	2.484308
C	-5.105847	-0.291035	3.710972
C	-5.615869	-2.063058	2.000027
C	-0.806949	2.562997	-1.465764
C	0.665591	2.683276	-1.168827
C	1.469969	1.576185	-0.927075
C	1.225658	3.957603	-1.173036
C	2.828524	1.753537	-0.684210
C	2.581083	4.118901	-0.935404
C	3.392181	3.022061	-0.690723
C	3.341991	-0.568736	-0.695662
C	3.106954	-0.958662	-2.008173
C	3.314892	-1.494009	0.336518
C	2.834695	-2.291280	-2.279410
C	3.053166	-2.827328	0.050099
C	2.806894	-3.229511	-1.254942
H	-3.570851	-2.072327	0.227646
H	-2.171701	-0.964970	-1.314090
H	-0.138000	-3.008173	-0.552829
H	-1.848860	-3.270547	-0.892250
H	-1.142489	-3.886394	0.600715
H	-0.465021	-2.263773	2.431174
H	-0.711703	-0.534101	2.272575
H	0.529671	-1.333580	1.317785
H	-2.882784	0.047845	2.387918
H	-5.242572	-0.976965	4.551628
H	-6.074967	0.187755	3.545026
H	-4.399741	0.479986	4.019512
H	-6.565549	-1.601319	1.716566
H	-5.847670	-2.770397	2.800587
H	-5.263422	-2.640082	1.147733
H	-1.379018	3.239614	-0.826498
H	-0.995335	2.860630	-2.498289
H	1.050705	0.578591	-0.928013
H	0.602123	4.823019	-1.363695
H	3.015179	5.110384	-0.941729
H	4.451079	3.145657	-0.501679
H	3.138925	-0.232201	-2.811035
H	3.503103	-1.174225	1.353887
H	2.650174	-2.597825	-3.300912
H	3.035239	-3.550550	0.855269
H	2.598280	-4.268411	-1.474413

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	1.419144
O1	C10	1.340038
O2	C10	1.207073
O3	C21	1.370309
O3	C18	1.363633
C4	C8	1.507688
C4	C5	1.497480
C4	C7	1.509775
C4	C6	1.519537
C5	C9	1.474990
C5	H27	1.084169
C5	C6	1.527355
C6	C10	1.472748
C6	H28	1.083725
C7	H31	1.092185
C7	H30	1.090755
C7	H29	1.092321
C8	H34	1.092084
C8	H32	1.091905
C8	H33	1.086520
C9	H35	1.082764
C9	C11	1.338595
C11	C13	1.498759
C11	C12	1.500261
C12	H38	1.090072
C12	H37	1.093605
C12	H36	1.093570
C13	H41	1.087925
C13	H39	1.093364
C13	H40	1.093141
C14	H43	1.090955
C14	H42	1.092582
C14	C15	1.506988
C15	C17	1.391978
C15	C16	1.389647
C16	H44	1.082117
C16	C18	1.391441
C17	C19	1.385519
C17	H45	1.083555
C18	C20	1.388130
C19	H46	1.082367
C19	C20	1.385932
C20	H47	1.082718
C21	C22	1.389234
C21	C23	1.386456
C22	C24	1.386927
C22	H48	1.083215
C23	C25	1.388624
C23	H49	1.082924
C24	C26	1.389455
C24	H50	1.082351
C25	H51	1.082437
C25	C26	1.387636
C26	H52	1.082128

Solvation input


CPCM Dielectric	-0.02564329Eh
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	-1117.86698641	Eh
Nuclear Repulsion	2302.37499939	Eh
Electronic Energy	-3420.24198581	Eh
One Electron Energy	-6094.54082194	Eh
Two Electron Energy	2674.29883614	Eh
Potential Energy	-2230.65447265	Eh
Kinetic Energy	1112.78748624	Eh
Virial Ratio	2.00456466
Dispersion correction	-0.026663666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.11079	22.49508	-0.61571
y	-15.35503	14.37252	-0.98251
z	11.49966	-12.47920	-0.97953
μ [Debye]			3.85810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86698641	Eh
Final Single Point Energy	-1117.89365008
CPCM Dielectric	-0.02564329	Eh
Nuclear Repulsion	2302.37499939	Eh
Dispersion correction	-0.026663666	Eh

Report data

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