Phenothrin_RS_CONF71_octanol

Title:	Phenothrin_RS_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416876
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_CONF71_octanol
O	-1.140248	-0.032184	1.987816
O	-2.713243	1.234488	1.031538
O	3.645821	0.917202	-0.301918
C	-4.166871	-1.406135	0.318568
C	-3.122557	-1.263276	-0.734193
C	-2.736653	-1.146897	0.746856
C	-4.659675	-2.805784	0.607006
C	-5.249481	-0.367928	0.484219
C	-3.067569	-0.097996	-1.652382
C	-2.241110	0.144662	1.249586
C	-1.956943	0.367746	-2.229237
C	-1.993380	1.525079	-3.178670
C	-0.595277	-0.200674	-1.975898
C	-0.431980	1.133768	2.430084
C	0.443527	1.673437	1.334192
C	1.629189	1.009903	1.029309
C	0.081224	2.805451	0.612210
C	2.439527	1.478209	0.004140
C	0.902783	3.268276	-0.406326
C	2.077511	2.605402	-0.722553
C	3.847622	-0.429689	-0.172066
C	2.928133	-1.362103	-0.637225
C	5.050622	-0.838485	0.385312
C	3.222274	-2.713506	-0.531483
C	5.336971	-2.193546	0.473091
C	4.423688	-3.136212	0.022094
H	-2.772982	-2.196761	-1.167871
H	-2.208496	-2.004215	1.148075
H	-5.042162	-2.885352	1.626720
H	-3.871117	-3.550509	0.488752
H	-5.471262	-3.073560	-0.072811
H	-4.951980	0.636922	0.200048
H	-5.590752	-0.331485	1.520639
H	-6.109362	-0.641957	-0.130856
H	-4.010856	0.385935	-1.888612
H	-1.564329	1.255412	-4.147481
H	-1.394940	2.357526	-2.797711
H	-3.006592	1.889631	-3.348528
H	0.102824	0.590072	-1.688747
H	-0.188759	-0.651923	-2.885577
H	-0.584135	-0.958947	-1.194543
H	0.170657	0.788475	3.269446
H	-1.120459	1.893760	2.801441
H	1.920019	0.140928	1.608719
H	-0.834251	3.331368	0.848792
H	0.622629	4.150743	-0.966953
H	2.718037	2.963511	-1.518887
H	1.995093	-1.044063	-1.085368
H	5.758803	-0.100063	0.740096
H	2.506037	-3.439765	-0.893621
H	6.277931	-2.510354	0.904162
H	4.647259	-4.192212	0.097315

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	1.337219
O1	C14	1.434116
O2	C10	1.207549
O3	C18	1.365117
O3	C21	1.368101
C4	C8	1.509092
C4	C5	1.489734
C4	C7	1.511645
C4	C6	1.515308
C5	C9	1.484578
C5	H27	1.087048
C5	C6	1.534918
C6	H28	1.083938
C6	C10	1.471878
C7	H30	1.091065
C7	H29	1.091991
C7	H31	1.092030
C8	H33	1.091769
C8	H34	1.092156
C8	H32	1.085810
C9	C11	1.335353
C9	H35	1.086179
C11	C12	1.497388
C11	C13	1.497136
C12	H38	1.090114
C12	H37	1.093722
C12	H36	1.093343
C13	H41	1.088861
C13	H40	1.093800
C13	H39	1.093197
C14	H42	1.089462
C14	C15	1.502909
C14	H43	1.090641
C15	C16	1.392489
C15	C17	1.390675
C16	H44	1.084166
C16	C18	1.388139
C17	C19	1.388014
C17	H45	1.081968
C18	C20	1.389137
C19	C20	1.385420
C19	H46	1.082376
C20	H47	1.082896
C21	C22	1.389687
C21	C23	1.387441
C22	C24	1.387080
C22	H48	1.082841
C23	C25	1.387765
C23	H49	1.082894
C24	C26	1.388713
C24	H50	1.082401
C25	C26	1.387841
C25	H51	1.082403
C26	H52	1.082025

Solvation input


CPCM Dielectric	-0.02452275Eh
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	-1117.86629523	Eh
Nuclear Repulsion	2332.23570233	Eh
Electronic Energy	-3450.10199756	Eh
One Electron Energy	-6154.25946015	Eh
Two Electron Energy	2704.15746259	Eh
Potential Energy	-2230.67413102	Eh
Kinetic Energy	1112.80783580	Eh
Virial Ratio	2.00454567
Dispersion correction	-0.028680607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.67805	20.94671	0.26866
y	-6.94586	5.85294	-1.09292
z	-8.26728	8.35168	0.08441
μ [Debye]			2.86872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86629523	Eh
Final Single Point Energy	-1117.89497584
CPCM Dielectric	-0.02452275	Eh
Nuclear Repulsion	2332.23570233	Eh
Dispersion correction	-0.028680607	Eh

Report data

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