Phenothrin_RS_CONF126_octanol

Title:	Phenothrin_RS_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462147
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_CONF126_octanol
O	-1.924003	1.428209	-1.809694
O	-0.968200	-0.531904	-1.332314
O	3.524978	1.140797	-0.199083
C	-3.748530	-1.337755	-0.195429
C	-3.087643	-0.645982	0.956105
C	-3.123309	0.022232	-0.425730
C	-5.259502	-1.344438	-0.206919
C	-3.158203	-2.594152	-0.786085
C	-1.839788	-1.118033	1.583634
C	-1.896252	0.233128	-1.213541
C	-1.586120	-1.067958	2.896097
C	-0.282301	-1.561022	3.444594
C	-2.545550	-0.509142	3.912947
C	-0.750983	1.848942	-2.521410
C	0.318723	2.282938	-1.560472
C	1.451877	1.504381	-1.369798
C	0.149350	3.448485	-0.817306
C	2.391114	1.873281	-0.415319
C	1.105779	3.821497	0.113018
C	2.225596	3.030476	0.330060
C	3.466657	-0.225405	-0.168566
C	4.575990	-0.908073	-0.649470
C	2.385163	-0.919025	0.363804
C	4.603405	-2.294055	-0.596099
C	2.422082	-2.305796	0.396105
C	3.525476	-3.000180	-0.080647
H	-3.775301	-0.164147	1.642759
H	-3.827194	0.842868	-0.501922
H	-5.643651	-2.186747	0.372364
H	-5.642904	-1.440231	-1.225064
H	-5.676645	-0.431652	0.220760
H	-3.577972	-3.462547	-0.274146
H	-2.077613	-2.663368	-0.707592
H	-3.419398	-2.681937	-1.842559
H	-1.078526	-1.542784	0.940998
H	-0.438050	-2.365186	4.169100
H	0.244115	-0.765088	3.979054
H	0.381564	-1.935853	2.665194
H	-2.254661	-0.796078	4.923952
H	-3.569045	-0.854610	3.762239
H	-2.566838	0.583595	3.889026
H	-1.088560	2.684931	-3.132795
H	-0.398250	1.063089	-3.191059
H	1.590187	0.605029	-1.957076
H	-0.728668	4.064939	-0.967634
H	0.976832	4.729489	0.687708
H	2.966221	3.309636	1.068988
H	5.412518	-0.355325	-1.058818
H	1.521235	-0.394207	0.752993
H	5.471443	-2.821995	-0.969669
H	1.577965	-2.845684	0.806213
H	3.545406	-4.081488	-0.048087

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	1.335810
O1	C14	1.435107
O2	C10	1.208578
O3	C21	1.367787
O3	C18	1.367091
C4	C5	1.497115
C4	C7	1.511030
C4	C8	1.508607
C4	C6	1.514432
C5	C6	1.535334
C5	H27	1.084681
C5	C9	1.474370
C6	H28	1.083837
C6	C10	1.473361
C7	H30	1.092150
C7	H29	1.092073
C7	H31	1.090915
C8	H34	1.091818
C8	H33	1.085646
C8	H32	1.091970
C9	C11	1.337690
C9	H35	1.083012
C11	C13	1.505578
C11	C12	1.497967
C12	H36	1.093548
C12	H38	1.090266
C12	H37	1.093742
C13	H41	1.093206
C13	H40	1.090689
C13	H39	1.090449
C14	H42	1.089324
C14	C15	1.502007
C14	H43	1.091062
C15	C16	1.388001
C15	C17	1.392653
C16	C18	1.388987
C16	H44	1.082986
C17	C19	1.385423
C17	H45	1.083296
C18	C20	1.386393
C19	C20	1.388096
C19	H46	1.082287
C20	H47	1.082807
C21	C22	1.388497
C21	C23	1.390739
C22	H48	1.082994
C22	C24	1.387280
C23	C25	1.387638
C23	H49	1.083178
C24	H50	1.082481
C24	C26	1.387888
C25	H51	1.082682
C25	C26	1.388143
C26	H52	1.081982

Solvation input


CPCM Dielectric	-0.02430217Eh
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	-1117.86533402	Eh
Nuclear Repulsion	2322.54299766	Eh
Electronic Energy	-3440.40833167	Eh
One Electron Energy	-6135.33433398	Eh
Two Electron Energy	2694.92600231	Eh
Potential Energy	-2230.66970947	Eh
Kinetic Energy	1112.80437546	Eh
Virial Ratio	2.00454793
Dispersion correction	-0.026519770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.98072	19.73742	-1.24329
y	-12.83200	13.17970	0.34770
z	13.32880	-13.01048	0.31833
μ [Debye]			3.37973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86533402	Eh
Final Single Point Energy	-1117.89185379
CPCM Dielectric	-0.02430217	Eh
Nuclear Repulsion	2322.54299766	Eh
Dispersion correction	-0.026519770	Eh

Report data

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