Phenothrin_RS_CONF757_octanol

Title:	Phenothrin_RS_CONF757_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462310
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_CONF757_octanol
O	-1.763595	0.543365	-1.347950
O	-2.775191	2.498858	-0.995097
O	3.065886	1.081725	0.774666
C	-4.005499	-0.845325	0.093240
C	-3.094842	-0.402621	1.192709
C	-3.579001	0.611693	0.164116
C	-5.451611	-1.080877	0.465536
C	-3.534036	-1.774643	-0.999506
C	-1.660847	-0.772969	1.310563
C	-2.679914	1.312623	-0.772858
C	-1.196158	-1.993593	1.588098
C	0.274316	-2.235873	1.745174
C	-2.065256	-3.199081	1.768083
C	-0.824296	1.152445	-2.241461
C	0.281553	1.850386	-1.501568
C	1.157806	1.100457	-0.719689
C	0.436846	3.227556	-1.588912
C	2.193903	1.734212	-0.047863
C	1.472440	3.851613	-0.906591
C	2.355904	3.111847	-0.139664
C	3.460476	-0.206079	0.543376
C	3.705569	-0.705090	-0.730429
C	3.678361	-0.996129	1.664674
C	4.150629	-2.012469	-0.870648
C	4.135151	-2.296318	1.509393
C	4.366350	-2.813726	0.242047
H	-3.586964	-0.261626	2.153022
H	-4.343326	1.289951	0.525427
H	-6.105559	-0.952793	-0.399696
H	-5.792386	-0.395360	1.242858
H	-5.590359	-2.098554	0.837583
H	-3.862413	-2.789977	-0.769502
H	-2.455638	-1.804866	-1.121775
H	-3.978298	-1.506283	-1.960127
H	-0.941713	0.037764	1.237729
H	0.637238	-2.955984	1.006367
H	0.505817	-2.657420	2.727175
H	0.851388	-1.319111	1.630749
H	-1.811654	-3.975689	1.041689
H	-3.127845	-2.981983	1.673602
H	-1.903473	-3.640202	2.755544
H	-1.328403	1.832312	-2.929626
H	-0.428839	0.320606	-2.823565
H	1.025139	0.027105	-0.645242
H	-0.247270	3.812287	-2.190482
H	1.595653	4.924639	-0.973622
H	3.166743	3.594892	0.391048
H	3.557450	-0.089865	-1.608809
H	3.489502	-0.592828	2.651814
H	4.336885	-2.401398	-1.863503
H	4.303085	-2.908047	2.386436
H	4.715008	-3.831007	0.122447

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	1.327452
O1	C14	1.432349
O2	C10	1.210628
O3	C21	1.366615
O3	C18	1.364788
C4	C7	1.511730
C4	C8	1.509968
C4	C6	1.519811
C4	C5	1.494696
C5	C9	1.485728
C5	C6	1.523564
C5	H27	1.088239
C6	H28	1.083869
C6	C10	1.475663
C7	H31	1.092399
C7	H29	1.092099
C7	H30	1.091004
C8	H32	1.091621
C8	H33	1.085728
C8	H34	1.091869
C9	H35	1.086161
C9	C11	1.335247
C11	C13	1.496973
C11	C12	1.498555
C12	H38	1.089292
C12	H37	1.093444
C12	H36	1.093667
C13	H41	1.093545
C13	H40	1.088648
C13	H39	1.093198
C14	H42	1.090832
C14	H43	1.089581
C14	C15	1.502486
C15	C17	1.388648
C15	C16	1.393394
C16	H44	1.084079
C16	C18	1.387981
C17	H45	1.082502
C17	C19	1.388331
C18	C20	1.390162
C19	H46	1.082155
C19	C20	1.384175
C20	H47	1.082796
C21	C22	1.389842
C21	C23	1.388871
C22	C24	1.388157
C22	H48	1.082586
C23	H49	1.082943
C23	C25	1.386817
C24	H50	1.082459
C24	C26	1.388034
C25	H51	1.082413
C25	C26	1.388283
C26	H52	1.082001

Solvation input


CPCM Dielectric	-0.02578257Eh
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	-1117.86238651	Eh
Nuclear Repulsion	2333.27080981	Eh
Electronic Energy	-3451.13319633	Eh
One Electron Energy	-6155.96412658	Eh
Two Electron Energy	2704.83093025	Eh
Potential Energy	-2230.67057025	Eh
Kinetic Energy	1112.80818374	Eh
Virial Ratio	2.00454185
Dispersion correction	-0.029047559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.40717	16.59557	0.18840
y	-20.21361	18.42187	-1.79173
z	4.67001	-4.87522	-0.20522
μ [Debye]			4.60895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86238651	Eh
Final Single Point Energy	-1117.89143407
CPCM Dielectric	-0.02578257	Eh
Nuclear Repulsion	2333.27080981	Eh
Dispersion correction	-0.029047559	Eh

Report data

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