Phenothrin_RS_CONF253_octanol

Title:	Phenothrin_RS_CONF253_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462189
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_CONF253_octanol
O	-1.601726	0.827072	-0.945489
O	-3.563184	1.184961	-1.939367
O	3.530501	0.603429	-0.291396
C	-2.710203	-1.972590	-0.334286
C	-2.797346	-1.132115	0.893182
C	-3.386470	-0.612689	-0.419641
C	-3.649137	-3.151555	-0.438657
C	-1.380571	-2.227457	-1.000578
C	-1.603176	-0.553358	1.555267
C	-2.872513	0.542545	-1.178801
C	-1.634199	0.497086	2.377486
C	-0.398670	0.992165	3.062778
C	-2.901257	1.254215	2.656850
C	-1.006430	1.953213	-1.599972
C	0.286442	2.211154	-0.885677
C	1.308064	1.267773	-0.949319
C	0.458886	3.366194	-0.133772
C	2.482141	1.477517	-0.241348
C	1.648606	3.577446	0.550582
C	2.659907	2.632061	0.511042
C	3.302901	-0.745762	-0.313736
C	2.355918	-1.347475	0.506573
C	4.103870	-1.510551	-1.149580
C	2.210749	-2.726755	0.474797
C	3.955767	-2.890447	-1.162067
C	3.005749	-3.504044	-0.357543
H	-3.586116	-1.417972	1.585617
H	-4.467686	-0.659206	-0.483274
H	-4.606855	-2.953512	0.044561
H	-3.213365	-4.031635	0.039375
H	-3.848972	-3.405723	-1.481677
H	-1.511963	-2.373542	-2.074668
H	-0.942338	-3.144230	-0.600266
H	-0.650258	-1.434795	-0.862319
H	-0.652786	-1.051079	1.384797
H	0.476423	0.385831	2.826235
H	-0.521556	0.995369	4.149519
H	-0.179301	2.024115	2.774386
H	-3.514009	1.375452	1.761475
H	-2.692448	2.249214	3.052124
H	-3.519920	0.742920	3.400073
H	-1.659910	2.824929	-1.541255
H	-0.845407	1.719932	-2.655521
H	1.182365	0.376111	-1.553069
H	-0.335620	4.100120	-0.080693
H	1.784527	4.479610	1.132532
H	3.584131	2.786153	1.053680
H	1.740303	-0.753203	1.170795
H	4.840216	-1.028342	-1.780466
H	1.474018	-3.195143	1.114839
H	4.583447	-3.485520	-1.812916
H	2.888849	-4.579616	-0.374159

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	1.432103
O1	C10	1.322985
O2	C10	1.211687
O3	C18	1.365867
O3	C21	1.368436
C4	C6	1.521168
C4	C7	1.510778
C4	C5	1.490191
C4	C8	1.508915
C5	C6	1.529828
C5	H27	1.087814
C5	C9	1.483023
C6	C10	1.474802
C6	H28	1.084085
C7	H29	1.090846
C7	H30	1.092224
C7	H31	1.091983
C8	H34	1.086640
C8	H33	1.092140
C8	H32	1.091913
C9	C11	1.334331
C9	H35	1.086291
C11	C13	1.502240
C11	C12	1.497084
C12	H37	1.093671
C12	H36	1.090588
C12	H38	1.093715
C13	H40	1.090810
C13	H39	1.091723
C13	H41	1.093868
C14	H43	1.092947
C14	H42	1.091042
C14	C15	1.499423
C15	C16	1.392024
C15	C17	1.388962
C16	C18	1.386965
C16	H44	1.084147
C17	H45	1.082915
C17	C19	1.388669
C18	C20	1.389483
C19	C20	1.384935
C19	H46	1.082146
C20	H47	1.082770
C21	C22	1.389871
C21	C23	1.387476
C22	C24	1.387262
C22	H48	1.083204
C23	H49	1.082935
C23	C25	1.387877
C24	C26	1.388882
C24	H50	1.082503
C25	C26	1.387910
C25	H51	1.082450
C26	H52	1.082034

Solvation input


CPCM Dielectric	-0.02708964Eh
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	-1117.86217885	Eh
Nuclear Repulsion	2378.85512072	Eh
Electronic Energy	-3496.71729957	Eh
One Electron Energy	-6246.68750965	Eh
Two Electron Energy	2749.97021008	Eh
Potential Energy	-2230.67402627	Eh
Kinetic Energy	1112.81184742	Eh
Virial Ratio	2.00453835
Dispersion correction	-0.030636617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.40010	13.86530	0.46520
y	-8.90352	8.22763	-0.67590
z	10.31020	-9.41929	0.89091
μ [Debye]			3.07858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86217885	Eh
Final Single Point Energy	-1117.89281547
CPCM Dielectric	-0.02708964	Eh
Nuclear Repulsion	2378.85512072	Eh
Dispersion correction	-0.030636617	Eh

Report data

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