Phenothrin_RS_CONF1119_octanol

Title:	Phenothrin_RS_CONF1119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417043
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_CONF1119_octanol
O	-1.539120	0.584798	-0.400528
O	-2.463049	-1.442327	-0.494499
O	4.351998	1.387877	-1.431659
C	-5.175772	0.024340	-0.052225
C	-4.638333	-0.190025	1.319405
C	-3.749462	0.447006	0.248564
C	-6.137167	1.172853	-0.251927
C	-5.474055	-1.151907	-0.949244
C	-4.381339	-1.545901	1.867064
C	-2.562230	-0.263348	-0.252002
C	-3.424901	-1.849621	2.747207
C	-3.268515	-3.240327	3.281323
C	-2.423365	-0.856171	3.249620
C	-0.307527	0.051192	-0.863707
C	0.720576	1.145341	-0.926601
C	2.043234	0.754674	-1.119393
C	0.409662	2.496697	-0.835236
C	3.045324	1.708897	-1.201136
C	1.423098	3.442570	-0.931956
C	2.742124	3.061634	-1.107063
C	4.910832	0.253715	-0.911478
C	4.623602	-0.206516	0.368473
C	5.848465	-0.397374	-1.701897
C	5.276182	-1.335081	0.844047
C	6.502660	-1.516096	-1.207177
C	6.216008	-1.994772	0.063754
H	-4.955443	0.539963	2.060275
H	-3.600887	1.515037	0.358755
H	-6.090052	1.550570	-1.275286
H	-5.924765	2.005842	0.419780
H	-7.163837	0.851314	-0.064361
H	-5.370762	-0.871499	-1.999137
H	-6.507809	-1.469223	-0.797764
H	-4.838754	-2.015285	-0.774402
H	-5.052683	-2.336247	1.543242
H	-2.276618	-3.638873	3.051923
H	-4.009341	-3.925998	2.869902
H	-3.362752	-3.256206	4.370443
H	-1.416657	-1.123634	2.915551
H	-2.392533	-0.853595	4.342278
H	-2.622020	0.162290	2.920205
H	-0.438554	-0.393081	-1.855092
H	0.038270	-0.742076	-0.195202
H	2.280597	-0.299877	-1.203650
H	-0.609609	2.826830	-0.690815
H	1.180415	4.495086	-0.861479
H	3.531081	3.800215	-1.174411
H	3.903086	0.303974	0.994916
H	6.067143	-0.023911	-2.694662
H	5.048521	-1.695322	1.839105
H	7.235848	-2.018154	-1.825240
H	6.721878	-2.872274	0.444369

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	1.337223
O1	C14	1.419891
O2	C10	1.207739
O3	C18	1.365134
O3	C21	1.367190
C4	C6	1.517722
C4	C7	1.511040
C4	C5	1.488678
C4	C8	1.509030
C5	C6	1.530556
C5	H27	1.087350
C5	C9	1.484714
C6	H28	1.083931
C6	C10	1.471288
C7	H29	1.091858
C7	H31	1.092071
C7	H30	1.090952
C8	H32	1.091592
C8	H33	1.091917
C8	H34	1.086093
C9	C11	1.334793
C9	H35	1.086375
C11	C12	1.497932
C11	C13	1.497477
C12	H36	1.093308
C12	H38	1.093305
C12	H37	1.090062
C13	H39	1.093892
C13	H40	1.093096
C13	H41	1.088688
C14	C15	1.502702
C14	H43	1.093503
C14	H42	1.094254
C15	C17	1.389668
C15	C16	1.392557
C16	C18	1.386149
C16	H44	1.084213
C17	H45	1.081091
C17	C19	1.389634
C18	C20	1.389488
C19	C20	1.384054
C19	H46	1.082429
C20	H47	1.082816
C21	C23	1.388465
C21	C22	1.390176
C22	C24	1.387692
C22	H48	1.082670
C23	H49	1.082994
C23	C25	1.387176
C24	C26	1.388280
C24	H50	1.082471
C25	H51	1.082418
C25	C26	1.388008
C26	H52	1.082027

Solvation input


CPCM Dielectric	-0.02512318Eh
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	-1117.86611234	Eh
Nuclear Repulsion	2175.66638273	Eh
Electronic Energy	-3293.53249507	Eh
One Electron Energy	-5840.73364828	Eh
Two Electron Energy	2547.20115321	Eh
Potential Energy	-2230.66356012	Eh
Kinetic Energy	1112.79744778	Eh
Virial Ratio	2.00455489
Dispersion correction	-0.023490873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.82382	28.51848	-0.30534
y	-8.82486	9.27978	0.45493
z	12.19443	-11.53326	0.66117
μ [Debye]			2.18259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86611234	Eh
Final Single Point Energy	-1117.88960321
CPCM Dielectric	-0.02512318	Eh
Nuclear Repulsion	2175.66638273	Eh
Dispersion correction	-0.023490873	Eh

Report data

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