Phenothrin_RR_CONF4_octanol

Title:	Phenothrin_RR_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461802
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_RR_CONF4_octanol
O	0.749141	-2.630442	-1.045897
O	0.221079	-2.261511	1.093842
O	2.663529	1.989190	-0.483107
C	-2.719027	-2.040455	0.024390
C	-2.114013	-0.672765	0.026309
C	-1.373998	-1.812563	-0.642522
C	-3.862246	-2.319877	-0.920276
C	-2.824286	-2.797709	1.324511
C	-2.625832	0.441118	-0.812956
C	-0.090522	-2.255842	-0.072462
C	-3.623000	1.255779	-0.460880
C	-4.065546	2.377476	-1.348834
C	-4.362749	1.131847	0.834451
C	2.096982	-2.904151	-0.694552
C	2.885837	-1.660653	-0.374710
C	2.379405	-0.387534	-0.592941
C	4.176447	-1.803960	0.130438
C	3.145658	0.725223	-0.268128
C	4.942248	-0.686477	0.416835
C	4.428117	0.590726	0.233719
C	1.444662	2.337309	0.031259
C	0.698381	3.260528	-0.689984
C	0.976916	1.844116	1.244128
C	-0.513708	3.706114	-0.183594
C	-0.241901	2.293844	1.733529
C	-0.990228	3.226752	1.029226
H	-1.691115	-0.377245	0.983868
H	-1.399851	-1.813274	-1.726869
H	-4.809239	-2.002148	-0.478159
H	-3.938051	-3.388812	-1.129305
H	-3.754694	-1.802245	-1.873265
H	-2.094382	-2.481702	2.065882
H	-2.704269	-3.871904	1.168975
H	-3.815284	-2.641715	1.756162
H	-2.134988	0.604871	-1.768352
H	-4.013901	3.337658	-0.828313
H	-5.108504	2.249094	-1.651578
H	-3.459924	2.450877	-2.252113
H	-4.034988	0.286590	1.437938
H	-5.436306	1.021180	0.660227
H	-4.241440	2.037317	1.435805
H	2.520280	-3.400006	-1.568915
H	2.151388	-3.611745	0.136135
H	1.394099	-0.235947	-1.016149
H	4.582401	-2.794221	0.299782
H	5.944754	-0.806515	0.805949
H	5.014090	1.467636	0.477236
H	1.070952	3.632395	-1.636370
H	1.553389	1.125664	1.813202
H	-1.090635	4.428333	-0.746901
H	-0.602541	1.912250	2.680202
H	-1.936924	3.574446	1.421393

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	1.339005
O1	C14	1.419519
O2	C10	1.207225
O3	C21	1.367990
O3	C18	1.369773
C4	C5	1.495534
C4	C8	1.508253
C4	C6	1.518489
C4	C7	1.509112
C5	H27	1.087701
C5	C6	1.514628
C5	C9	1.485618
C6	H28	1.084655
C6	C10	1.472676
C7	H31	1.089816
C7	H29	1.092344
C7	H30	1.091816
C8	H34	1.092124
C8	H33	1.092012
C8	H32	1.087314
C9	H35	1.086519
C9	C11	1.334906
C11	C13	1.496820
C11	C12	1.497502
C12	H38	1.089990
C12	H36	1.093416
C12	H37	1.093571
C13	H39	1.089074
C13	H41	1.093718
C13	H40	1.093218
C14	C15	1.506943
C14	H42	1.090671
C14	H43	1.092561
C15	C17	1.393336
C15	C16	1.387419
C16	H44	1.083010
C16	C18	1.389559
C17	H45	1.083556
C17	C19	1.384645
C18	C20	1.383706
C19	H46	1.082052
C19	C20	1.388924
C20	H47	1.082421
C21	C22	1.389050
C21	C23	1.390351
C22	H48	1.082932
C22	C24	1.387133
C23	H49	1.082746
C23	C25	1.388266
C24	C26	1.388449
C24	H50	1.082479
C25	C26	1.387931
C25	H51	1.082527
C26	H52	1.082090

Solvation input


CPCM Dielectric	-0.02577484Eh
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	-1117.86825574	Eh
Nuclear Repulsion	2366.83224201	Eh
Electronic Energy	-3484.70049776	Eh
One Electron Energy	-6223.67801443	Eh
Two Electron Energy	2738.97751667	Eh
Potential Energy	-2230.67907249	Eh
Kinetic Energy	1112.81081674	Eh
Virial Ratio	2.00454474
Dispersion correction	-0.029883841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.93381	29.14101	-0.79280
y	-0.98205	0.68627	-0.29578
z	0.91154	-1.41801	-0.50646
μ [Debye]			2.50664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86825574	Eh
Final Single Point Energy	-1117.89813959
CPCM Dielectric	-0.02577484	Eh
Nuclear Repulsion	2366.83224201	Eh
Dispersion correction	-0.029883841	Eh

Report data

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