Phenothrin_RR_CONF393_octanol

Title:	Phenothrin_RR_CONF393_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461800
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_CONF393_octanol
O	-0.707108	-0.899219	-1.718383
O	-1.507111	0.000769	0.162396
O	3.556148	2.026147	1.322817
C	-2.519877	-2.985322	0.490777
C	-3.667327	-2.064401	0.197306
C	-2.443248	-2.032588	-0.691239
C	-2.633408	-4.451260	0.150544
C	-1.696953	-2.730397	1.729422
C	-4.946688	-2.536780	-0.372972
C	-1.535842	-0.871224	-0.672126
C	-6.167498	-2.309314	0.122578
C	-7.389099	-2.817410	-0.582917
C	-6.446505	-1.544847	1.380565
C	0.292021	0.114925	-1.795216
C	1.371217	-0.053378	-0.761212
C	1.946907	1.076406	-0.195906
C	1.828294	-1.316658	-0.394695
C	2.989485	0.941708	0.712887
C	2.849163	-1.437229	0.535287
C	3.444225	-0.312614	1.088370
C	3.883079	3.133417	0.589964
C	4.401152	3.049561	-0.697319
C	3.732493	4.365456	1.211703
C	4.758914	4.214907	-1.360703
C	4.103681	5.520801	0.539206
C	4.613057	5.453083	-0.750232
H	-3.739448	-1.223109	0.878614
H	-2.540396	-2.510414	-1.660464
H	-1.641711	-4.899454	0.060247
H	-3.159852	-4.631989	-0.786263
H	-3.166672	-4.986464	0.939254
H	-0.657992	-3.034924	1.582405
H	-2.095591	-3.318032	2.559172
H	-1.699795	-1.688357	2.042249
H	-4.874458	-3.112602	-1.291602
H	-7.145839	-3.342319	-1.506943
H	-8.067166	-1.996547	-0.833243
H	-7.957005	-3.501264	0.053721
H	-7.094268	-2.124637	2.042697
H	-6.983780	-0.617901	1.162730
H	-5.552999	-1.285543	1.944769
H	-0.155904	1.109219	-1.733667
H	0.712837	0.007361	-2.795909
H	1.574945	2.059437	-0.461617
H	1.391721	-2.209231	-0.824671
H	3.199186	-2.419648	0.824607
H	4.248694	-0.406198	1.806928
H	4.534077	2.090913	-1.182949
H	3.329785	4.416390	2.215554
H	5.162475	4.148450	-2.362891
H	3.984852	6.479655	1.027244
H	4.896319	6.356654	-1.273885

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	1.335005
O1	C14	1.425710
O2	C10	1.207321
O3	C21	1.367481
O3	C18	1.367161
C4	C7	1.509179
C4	C8	1.508785
C4	C6	1.520110
C4	C5	1.500287
C5	H27	1.084967
C5	C6	1.512909
C5	C9	1.478216
C6	C10	1.473946
C6	H28	1.084967
C7	H31	1.092189
C7	H29	1.092014
C7	H30	1.089685
C8	H32	1.092607
C8	H33	1.092114
C8	H34	1.087987
C9	C11	1.337044
C9	H35	1.086586
C11	C13	1.498261
C11	C12	1.499398
C12	H38	1.093381
C12	H36	1.090197
C12	H37	1.093734
C13	H41	1.088080
C13	H40	1.093319
C13	H39	1.092782
C14	C15	1.504046
C14	H42	1.092266
C14	H43	1.090891
C15	C16	1.388309
C15	C17	1.392527
C16	C18	1.389610
C16	H44	1.084116
C17	H45	1.082664
C17	C19	1.386210
C18	C20	1.386037
C19	H46	1.082298
C19	C20	1.387357
C20	H47	1.082707
C21	C23	1.388220
C21	C22	1.390154
C22	C24	1.387841
C22	H48	1.082826
C23	H49	1.082813
C23	C25	1.387391
C24	H50	1.082432
C24	C26	1.388175
C25	H51	1.082452
C25	C26	1.388056
C26	H52	1.082077

Solvation input


CPCM Dielectric	-0.02653684Eh
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	-1117.87058716	Eh
Nuclear Repulsion	2169.55126703	Eh
Electronic Energy	-3287.42185419	Eh
One Electron Energy	-5828.85421939	Eh
Two Electron Energy	2541.43236520	Eh
Potential Energy	-2230.67347264	Eh
Kinetic Energy	1112.80288548	Eh
Virial Ratio	2.00455400
Dispersion correction	-0.023508988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.19233	31.01437	-0.17796
y	-19.49583	18.74815	-0.74768
z	1.96521	-2.96021	-0.99500
μ [Debye]			3.19572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87058716	Eh
Final Single Point Energy	-1117.89409614
CPCM Dielectric	-0.02653684	Eh
Nuclear Repulsion	2169.55126703	Eh
Dispersion correction	-0.023508988	Eh

Report data

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