Phenothrin_RR_CONF1210_octanol

Title:	Phenothrin_RR_CONF1210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410665
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_RR_CONF1210_octanol
O	0.111578	-1.560828	0.206467
O	-1.194496	-2.020403	1.957770
O	4.352171	2.181869	-0.161746
C	-3.115519	-3.121308	-0.266134
C	-3.561362	-1.740487	0.105679
C	-2.113442	-1.977857	-0.257159
C	-3.476491	-3.658184	-1.629547
C	-3.100447	-4.182347	0.804971
C	-4.408922	-0.917391	-0.791645
C	-1.057241	-1.866124	0.766781
C	-5.724950	-0.738424	-0.648604
C	-6.499583	0.124838	-1.597336
C	-6.534452	-1.361536	0.447809
C	1.257081	-1.436543	1.061442
C	2.367803	-0.883111	0.220267
C	2.816028	0.414141	0.434106
C	2.942484	-1.656595	-0.785120
C	3.829938	0.936007	-0.361805
C	3.955319	-1.128225	-1.568864
C	4.399788	0.171235	-1.368656
C	3.555444	3.230027	0.208650
C	2.288447	3.430384	-0.326650
C	4.096155	4.141468	1.105562
C	1.563097	4.550978	0.052321
C	3.363984	5.263632	1.465210
C	2.093088	5.471038	0.946930
H	-3.737010	-1.606504	1.169298
H	-1.811519	-1.638161	-1.242320
H	-3.409942	-2.902031	-2.411526
H	-4.497959	-4.044831	-1.631460
H	-2.812490	-4.479277	-1.907373
H	-2.972576	-3.778405	1.806712
H	-2.309228	-4.915058	0.631931
H	-4.050962	-4.720502	0.791137
H	-3.911907	-0.432865	-1.627492
H	-6.993828	0.944876	-1.069185
H	-7.291628	-0.445615	-2.089880
H	-5.866361	0.558575	-2.371537
H	-6.953443	-0.595543	1.106410
H	-5.967788	-2.057915	1.064069
H	-7.386204	-1.906353	0.032644
H	1.518208	-2.418679	1.463302
H	1.039505	-0.773445	1.900268
H	2.375115	1.009197	1.225137
H	2.603683	-2.672004	-0.951018
H	4.403980	-1.728502	-2.349718
H	5.189505	0.587017	-1.981819
H	1.866364	2.728749	-1.035241
H	5.086446	3.974717	1.511101
H	0.575789	4.705517	-0.363719
H	3.790861	5.974500	2.161014
H	1.521825	6.343814	1.234552

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	1.434784
O1	C10	1.331651
O2	C10	1.208758
O3	C21	1.367700
O3	C18	1.365622
C4	C6	1.520434
C4	C7	1.509116
C4	C8	1.507746
C4	C5	1.497894
C5	C9	1.483589
C5	H27	1.086319
C5	C6	1.511446
C6	C10	1.475296
C6	H28	1.084939
C7	H29	1.089811
C7	H30	1.092198
C7	H31	1.091915
C8	H32	1.087660
C8	H34	1.092374
C8	H33	1.092170
C9	C11	1.335822
C9	H35	1.086476
C11	C13	1.498560
C11	C12	1.498456
C12	H38	1.090177
C12	H36	1.093473
C12	H37	1.093321
C13	H39	1.093643
C13	H41	1.093009
C13	H40	1.088957
C14	H42	1.092827
C14	H43	1.091177
C14	C15	1.499188
C15	C16	1.389063
C15	C17	1.392601
C16	H44	1.083617
C16	C18	1.390623
C17	C19	1.385375
C17	H45	1.083219
C18	C20	1.386850
C19	C20	1.387888
C19	H46	1.082295
C20	H47	1.082819
C21	C22	1.389953
C21	C23	1.388360
C22	C24	1.387618
C22	H48	1.082842
C23	H49	1.083025
C23	C25	1.387326
C24	C26	1.388426
C24	H50	1.082473
C25	C26	1.388095
C25	H51	1.082451
C26	H52	1.082038

Solvation input


CPCM Dielectric	-0.02504578Eh
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	-1117.86990755	Eh
Nuclear Repulsion	2145.36538983	Eh
Electronic Energy	-3263.23529738	Eh
One Electron Energy	-5779.98540894	Eh
Two Electron Energy	2516.75011156	Eh
Potential Energy	-2230.66755591	Eh
Kinetic Energy	1112.79764836	Eh
Virial Ratio	2.00455811
Dispersion correction	-0.022379170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.42484	36.82286	-0.60198
y	-13.42812	13.38736	-0.04076
z	-4.82736	3.95420	-0.87316
μ [Debye]			2.69773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86990755	Eh
Final Single Point Energy	-1117.89228672
CPCM Dielectric	-0.02504578	Eh
Nuclear Repulsion	2145.36538983	Eh
Dispersion correction	-0.022379170	Eh

Report data

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