Phenothrin_RR_CONF567_octanol

Title:	Phenothrin_RR_CONF567_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410524
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_CONF567_octanol
O	-0.169180	-2.287901	-1.313419
O	-1.442552	-0.459921	-1.154803
O	2.597534	2.842030	-0.503946
C	-2.747790	-2.358254	1.053940
C	-3.678745	-2.103437	-0.096866
C	-2.267926	-2.568359	-0.373284
C	-2.918505	-3.605876	1.885615
C	-2.253141	-1.177714	1.853835
C	-4.807554	-3.001308	-0.417424
C	-1.289826	-1.644803	-0.980035
C	-6.079217	-2.637096	-0.611196
C	-7.124369	-3.654212	-0.959679
C	-6.580918	-1.226424	-0.525371
C	0.912752	-1.502467	-1.815826
C	1.493932	-0.598950	-0.763673
C	1.811028	0.713363	-1.083459
C	1.739421	-1.071978	0.522753
C	2.363421	1.551798	-0.123908
C	2.277149	-0.221755	1.476293
C	2.590111	1.094464	1.167630
C	3.634455	3.543937	0.049351
C	4.911190	3.004283	0.153558
C	3.380701	4.847233	0.450418
C	5.934079	3.781947	0.675951
C	4.416795	5.618142	0.959637
C	5.693792	5.088655	1.080921
H	-3.843592	-1.051381	-0.303918
H	-2.140595	-3.607464	-0.659026
H	-3.686314	-3.455674	2.647820
H	-1.987950	-3.852567	2.400729
H	-3.205115	-4.475417	1.295460
H	-1.253011	-1.364395	2.251749
H	-2.915914	-1.005384	2.704185
H	-2.217186	-0.253819	1.279920
H	-4.565418	-4.056169	-0.511878
H	-7.618621	-3.404137	-1.902545
H	-7.910160	-3.685295	-0.199930
H	-6.709540	-4.657808	-1.055312
H	-6.785383	-0.823637	-1.521132
H	-5.890239	-0.546141	-0.030704
H	-7.525872	-1.187790	0.020985
H	0.602400	-0.932712	-2.694411
H	1.651529	-2.234874	-2.142530
H	1.618071	1.095771	-2.079194
H	1.506313	-2.095725	0.787882
H	2.455132	-0.584406	2.480523
H	2.997535	1.746474	1.929592
H	5.111044	1.990336	-0.170558
H	2.381359	5.254202	0.359243
H	6.928249	3.362028	0.759543
H	4.218086	6.635837	1.270174
H	6.497606	5.689895	1.484893

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	1.428249
O1	C10	1.334379
O2	C10	1.207400
O3	C21	1.368947
O3	C18	1.365261
C4	C8	1.509366
C4	C5	1.501986
C4	C7	1.509102
C4	C6	1.520323
C5	H27	1.084835
C5	C9	1.477545
C5	C6	1.510950
C6	H28	1.085173
C6	C10	1.475731
C7	H30	1.091848
C7	H29	1.092267
C7	H31	1.089279
C8	H34	1.088234
C8	H32	1.092449
C8	H33	1.091815
C9	C11	1.336909
C9	H35	1.086408
C11	C12	1.499436
C11	C13	1.499688
C12	H36	1.093535
C12	H38	1.090153
C12	H37	1.093459
C13	H40	1.088356
C13	H39	1.093427
C13	H41	1.092216
C14	H42	1.092177
C14	C15	1.503708
C14	H43	1.090388
C15	C16	1.387436
C15	C17	1.392448
C16	C18	1.388830
C16	H44	1.083954
C17	C19	1.386099
C17	H45	1.082908
C18	C20	1.388745
C19	C20	1.387678
C19	H46	1.082438
C20	H47	1.082450
C21	C22	1.390014
C21	C23	1.387021
C22	C24	1.387068
C22	H48	1.083089
C23	H49	1.082876
C23	C25	1.388199
C24	C26	1.388965
C24	H50	1.082448
C25	C26	1.387728
C25	H51	1.082415
C26	H52	1.082035

Solvation input


CPCM Dielectric	-0.02657009Eh
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	-1117.86996331	Eh
Nuclear Repulsion	2165.05184704	Eh
Electronic Energy	-3282.92181035	Eh
One Electron Energy	-5820.04043160	Eh
Two Electron Energy	2537.11862125	Eh
Potential Energy	-2230.67329867	Eh
Kinetic Energy	1112.80333536	Eh
Virial Ratio	2.00455303
Dispersion correction	-0.023657105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.28883	30.70284	0.41401
y	-16.85914	15.89659	-0.96254
z	7.56579	-6.86984	0.69595
μ [Debye]			3.19725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86996331	Eh
Final Single Point Energy	-1117.89362041
CPCM Dielectric	-0.02657009	Eh
Nuclear Repulsion	2165.05184704	Eh
Dispersion correction	-0.023657105	Eh

Report data

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