Phenothrin_RS_CONF725_octanol

Title:	Phenothrin_RS_CONF725_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410056
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_CONF725_octanol
O	-0.833666	0.819390	1.907439
O	-2.239636	1.590534	0.357884
O	3.246301	0.311565	-1.296525
C	-4.042014	-0.807487	1.212849
C	-3.174375	-1.393301	0.142339
C	-2.540375	-0.606862	1.292656
C	-4.605198	-1.763869	2.237904
C	-4.978399	0.334063	0.905218
C	-3.163127	-0.908439	-1.251127
C	-1.894962	0.704748	1.103692
C	-3.231893	-1.673406	-2.346952
C	-3.190316	-1.051485	-3.711294
C	-3.352141	-3.167076	-2.355581
C	-0.099239	2.045372	1.863277
C	0.731793	2.178453	0.617944
C	1.609602	1.158378	0.262547
C	0.646968	3.321337	-0.167167
C	2.399369	1.294807	-0.870494
C	1.443789	3.446996	-1.296868
C	2.324023	2.439587	-1.654587
C	3.883207	-0.483008	-0.380135
C	3.824093	-1.856163	-0.562915
C	4.617450	0.065106	0.664745
C	4.515523	-2.689599	0.305990
C	5.294812	-0.779478	1.531365
C	5.247505	-2.156945	1.357568
H	-2.995157	-2.457299	0.251588
H	-2.038796	-1.224476	2.028516
H	-4.816484	-1.249378	3.177970
H	-3.917697	-2.582559	2.454756
H	-5.540302	-2.201621	1.882263
H	-4.647835	0.980808	0.097920
H	-5.132393	0.956469	1.788941
H	-5.951565	-0.069720	0.618482
H	-3.089317	0.161470	-1.401659
H	-3.059843	0.029873	-3.668505
H	-4.108310	-1.258293	-4.268420
H	-2.370866	-1.465040	-4.305678
H	-3.485321	-3.608031	-1.369601
H	-2.467887	-3.624398	-2.808103
H	-4.203083	-3.475986	-2.968416
H	0.541640	2.006978	2.744492
H	-0.767907	2.900671	1.978186
H	1.671387	0.262196	0.869065
H	-0.042115	4.112100	0.101860
H	1.378547	4.338243	-1.907436
H	2.947111	2.533532	-2.535146
H	3.247838	-2.267591	-1.382230
H	4.668270	1.138743	0.798869
H	4.471765	-3.761475	0.161763
H	5.869595	-0.354548	2.344240
H	5.781507	-2.809459	2.035830

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	1.429813
O1	C10	1.336226
O2	C10	1.208158
O3	C21	1.369951
O3	C18	1.365855
C4	C6	1.517082
C4	C8	1.508174
C4	C7	1.510821
C4	C5	1.497320
C5	H27	1.084503
C5	C9	1.475454
C5	C6	1.530905
C6	H28	1.083752
C6	C10	1.473970
C7	H30	1.090842
C7	H29	1.092276
C7	H31	1.092029
C8	H34	1.091930
C8	H33	1.091819
C8	H32	1.085947
C9	H35	1.082965
C9	C11	1.338184
C11	C13	1.498527
C11	C12	1.499981
C12	H36	1.090041
C12	H38	1.093535
C12	H37	1.093559
C13	H39	1.088271
C13	H41	1.093204
C13	H40	1.093538
C14	H42	1.090293
C14	H43	1.091722
C14	C15	1.503057
C15	C16	1.391908
C15	C17	1.389165
C16	C18	1.387850
C16	H44	1.083893
C17	H45	1.082828
C17	C19	1.388142
C18	C20	1.389604
C19	C20	1.384792
C19	H46	1.082299
C20	H47	1.082797
C21	C23	1.389718
C21	C22	1.386527
C22	H48	1.082876
C22	C24	1.388412
C23	H49	1.083175
C23	C25	1.386785
C24	H50	1.082421
C24	C26	1.387564
C25	H51	1.082454
C25	C26	1.389194
C26	H52	1.082115

Solvation input


CPCM Dielectric	-0.02560114Eh
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	-1117.86725809	Eh
Nuclear Repulsion	2236.16956650	Eh
Electronic Energy	-3354.03682460	Eh
One Electron Energy	-5962.52418826	Eh
Two Electron Energy	2608.48736367	Eh
Potential Energy	-2230.66807975	Eh
Kinetic Energy	1112.80082166	Eh
Virial Ratio	2.00455287
Dispersion correction	-0.023305266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.43889	26.56904	0.13015
y	-12.30195	11.48271	-0.81924
z	-2.99308	4.02870	1.03562
μ [Debye]			3.37265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86725809	Eh
Final Single Point Energy	-1117.89056336
CPCM Dielectric	-0.02560114	Eh
Nuclear Repulsion	2236.1695665	Eh
Dispersion correction	-0.023305266	Eh

Report data

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