Phenothrin_RR_CONF181_octanol

Title:	Phenothrin_RR_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417453
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_CONF181_octanol
O	0.081420	-2.009093	-1.701168
O	-0.679618	-0.095477	-0.834503
O	3.903045	1.819121	0.613070
C	-2.237216	-2.278891	0.894540
C	-3.169644	-1.484924	0.023793
C	-1.943305	-2.116420	-0.587935
C	-2.637394	-3.662704	1.343759
C	-1.410292	-1.540785	1.918312
C	-4.505317	-1.984657	-0.365749
C	-0.815909	-1.278085	-1.038170
C	-5.666686	-1.347740	-0.187563
C	-6.955602	-1.952437	-0.657274
C	-5.804288	-0.001892	0.459403
C	1.305312	-1.370054	-2.075183
C	2.141487	-1.032868	-0.871965
C	2.628818	0.255557	-0.706845
C	2.422195	-2.006365	0.083963
C	3.376301	0.572728	0.420618
C	3.177335	-1.680616	1.199230
C	3.651755	-0.388824	1.380286
C	3.164786	2.938166	0.345888
C	3.867963	4.058307	-0.078510
C	1.788912	2.998461	0.537184
C	3.189133	5.244898	-0.311849
C	1.122733	4.190283	0.288611
C	1.814010	5.316788	-0.135718
H	-3.092777	-0.411439	0.161816
H	-2.097689	-3.013185	-1.179063
H	-3.161583	-4.225274	0.571966
H	-3.292195	-3.608338	2.216190
H	-1.756089	-4.241062	1.628577
H	-1.944679	-1.511038	2.870159
H	-1.196667	-0.511242	1.636819
H	-0.457693	-2.045937	2.094065
H	-4.531164	-2.957839	-0.848208
H	-7.640946	-2.116878	0.178618
H	-6.805176	-2.906892	-1.162050
H	-7.472777	-1.283899	-1.351276
H	-6.017387	0.769865	-0.286159
H	-4.920440	0.309384	1.013770
H	-6.646307	0.003725	1.155757
H	1.110213	-0.483269	-2.681701
H	1.810454	-2.100208	-2.707664
H	2.410275	1.010582	-1.452861
H	2.052035	-3.016925	-0.037798
H	3.394016	-2.435552	1.943838
H	4.232383	-0.129265	2.256553
H	4.939944	3.998815	-0.220317
H	1.232087	2.132692	0.873445
H	3.741648	6.115327	-0.641770
H	0.051189	4.234375	0.435314
H	1.286069	6.241948	-0.325805

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	1.430444
O1	C10	1.333843
O2	C10	1.207732
O3	C18	1.366745
O3	C21	1.366995
C4	C8	1.508878
C4	C7	1.508933
C4	C6	1.520037
C4	C5	1.502666
C5	H27	1.085048
C5	C9	1.478343
C5	C6	1.508942
C6	H28	1.085106
C6	C10	1.475310
C7	H30	1.092179
C7	H29	1.089460
C7	H31	1.091933
C8	H33	1.088500
C8	H32	1.092001
C8	H34	1.092480
C9	H35	1.086516
C9	C11	1.336485
C11	C13	1.499602
C11	C12	1.499197
C12	H36	1.093368
C12	H37	1.090143
C12	H38	1.093642
C13	H40	1.088762
C13	H41	1.092674
C13	H39	1.094021
C14	H43	1.090103
C14	H42	1.091932
C14	C15	1.503535
C15	C16	1.387370
C15	C17	1.392944
C16	C18	1.389425
C16	H44	1.083681
C17	H45	1.083086
C17	C19	1.385702
C18	C20	1.386153
C19	H46	1.082275
C19	C20	1.388014
C20	H47	1.082748
C21	C22	1.388988
C21	C23	1.390417
C22	C24	1.386815
C22	H48	1.082955
C23	C25	1.387812
C23	H49	1.082904
C24	H50	1.082482
C24	C26	1.388220
C25	H51	1.082438
C25	C26	1.388140
C26	H52	1.082024

Solvation input


CPCM Dielectric	-0.02500802Eh
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	-1117.86987115	Eh
Nuclear Repulsion	2231.64861143	Eh
Electronic Energy	-3349.51848258	Eh
One Electron Energy	-5953.20234486	Eh
Two Electron Energy	2603.68386229	Eh
Potential Energy	-2230.67676194	Eh
Kinetic Energy	1112.80689079	Eh
Virial Ratio	2.00454974
Dispersion correction	-0.024559874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.56533	31.92416	-0.64116
y	-11.47066	10.52058	-0.95007
z	5.87362	-5.95353	-0.07991
μ [Debye]			2.92043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86987115	Eh
Final Single Point Energy	-1117.89443103
CPCM Dielectric	-0.02500802	Eh
Nuclear Repulsion	2231.64861143	Eh
Dispersion correction	-0.024559874	Eh

Report data

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