Phenothrin_RS_CONF124_octanol

Title:	Phenothrin_RS_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417034
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_CONF124_octanol
O	-1.926666	1.441728	-1.791508
O	-0.979895	-0.523271	-1.315810
O	3.529208	1.129877	-0.242954
C	-3.756856	-1.294983	-0.139650
C	-3.070564	-0.611194	1.002058
C	-3.115976	0.056170	-0.379087
C	-5.267622	-1.282177	-0.130898
C	-3.188614	-2.559535	-0.734030
C	-1.821922	-1.102430	1.613961
C	-1.898372	0.251589	-1.185908
C	-1.579089	-1.113886	2.929347
C	-0.274129	-1.618033	3.464932
C	-2.555668	-0.618678	3.962927
C	-0.765006	1.846984	-2.530861
C	0.323162	2.287447	-1.594053
C	1.448302	1.497646	-1.400927
C	0.178850	3.470898	-0.874485
C	2.403154	1.872461	-0.464344
C	1.152196	3.850725	0.035413
C	2.262761	3.048209	0.257153
C	3.459877	-0.235558	-0.202484
C	2.372916	-0.917760	0.333520
C	4.565257	-0.929770	-0.675997
C	2.398773	-2.304595	0.373369
C	4.582462	-2.315505	-0.613235
C	3.497551	-3.010368	-0.097173
H	-3.742259	-0.119886	1.697868
H	-3.810664	0.885375	-0.446446
H	-5.655267	-2.118805	0.454287
H	-5.665689	-1.373582	-1.143809
H	-5.666821	-0.363529	0.301368
H	-3.462657	-2.646913	-1.787278
H	-3.612768	-3.421502	-0.214898
H	-2.108076	-2.641038	-0.666885
H	-1.051835	-1.486862	0.956549
H	0.236512	-0.844088	4.045055
H	0.401989	-1.943320	2.673898
H	-0.425484	-2.460618	4.145356
H	-2.601090	0.473136	3.985500
H	-2.264886	-0.942394	4.962667
H	-3.570223	-0.979674	3.790243
H	-1.109563	2.676746	-3.146749
H	-0.428413	1.050634	-3.196331
H	1.567176	0.585089	-1.971717
H	-0.692366	4.096153	-1.027890
H	1.042948	4.772626	0.591752
H	3.015974	3.332858	0.981113
H	1.512517	-0.384455	0.718757
H	5.406989	-0.385951	-1.086586
H	1.549261	-2.835480	0.784011
H	5.447185	-2.852237	-0.981910
H	3.508755	-4.091604	-0.058616

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	1.335658
O1	C14	1.435385
O2	C10	1.208670
O3	C21	1.367793
O3	C18	1.366910
C4	C7	1.510846
C4	C8	1.508403
C4	C6	1.514487
C4	C5	1.497351
C5	C6	1.534600
C5	H27	1.084762
C5	C9	1.474736
C6	H28	1.083840
C6	C10	1.473672
C7	H29	1.092088
C7	H30	1.092154
C7	H31	1.090930
C8	H32	1.091818
C8	H34	1.085686
C8	H33	1.091967
C9	C11	1.337662
C9	H35	1.083057
C11	C13	1.505731
C11	C12	1.497977
C12	H36	1.093749
C12	H38	1.093542
C12	H37	1.090267
C13	H39	1.092992
C13	H41	1.090624
C13	H40	1.090333
C14	H43	1.091017
C14	H42	1.089285
C14	C15	1.501908
C15	C17	1.392537
C15	C16	1.388173
C16	H44	1.082909
C16	C18	1.389034
C17	C19	1.385491
C17	H45	1.083279
C18	C20	1.386597
C19	H46	1.082289
C19	C20	1.388004
C20	H47	1.082808
C21	C23	1.388528
C21	C22	1.390749
C22	C24	1.387648
C22	H48	1.083101
C23	H49	1.082975
C23	C25	1.387262
C24	H50	1.082652
C24	C26	1.388106
C25	H51	1.082473
C25	C26	1.387871
C26	H52	1.081981

Solvation input


CPCM Dielectric	-0.02413159Eh
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	-1117.86519760	Eh
Nuclear Repulsion	2320.77172295	Eh
Electronic Energy	-3438.63692054	Eh
One Electron Energy	-6131.77391523	Eh
Two Electron Energy	2693.13699468	Eh
Potential Energy	-2230.66908123	Eh
Kinetic Energy	1112.80388363	Eh
Virial Ratio	2.00454825
Dispersion correction	-0.026497902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.06598	19.82497	-1.24100
y	-12.97118	13.31608	0.34490
z	13.68000	-13.35823	0.32177
μ [Debye]			3.37456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8651976	Eh
Final Single Point Energy	-1117.8916955
CPCM Dielectric	-0.02413159	Eh
Nuclear Repulsion	2320.77172295	Eh
Dispersion correction	-0.026497902	Eh

Report data

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