Phenothrin_RR_CONF726_octanol

Title:	Phenothrin_RR_CONF726_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461870
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_CONF726_octanol
O	-0.441143	-2.000650	-1.450178
O	-0.512514	-2.627845	0.693496
O	3.601286	1.883755	0.801208
C	-3.116602	-4.144741	-0.246035
C	-3.483918	-2.868097	0.425280
C	-2.453549	-2.850852	-0.695560
C	-4.065747	-4.751538	-1.252860
C	-2.336329	-5.179203	0.528162
C	-4.793348	-2.194432	0.241496
C	-1.059405	-2.505106	-0.376506
C	-5.028240	-0.908095	0.516459
C	-6.388303	-0.306046	0.336892
C	-3.975477	0.037443	1.007337
C	0.889406	-1.529826	-1.294094
C	0.966788	-0.189590	-0.611301
C	2.220987	0.265392	-0.211154
C	-0.144734	0.621636	-0.418973
C	2.352676	1.508450	0.383205
C	-0.000260	1.860899	0.193911
C	1.242389	2.316362	0.601028
C	4.093231	3.108275	0.445206
C	3.787735	3.715585	-0.767705
C	4.971002	3.713209	1.335937
C	4.363728	4.940109	-1.076645
C	5.543955	4.933193	1.009086
C	5.240923	5.555615	-0.194433
H	-3.036975	-2.740465	1.408321
H	-2.798204	-2.475209	-1.652447
H	-4.573854	-4.003162	-1.861620
H	-4.830432	-5.350244	-0.752307
H	-3.525876	-5.412909	-1.933529
H	-1.730129	-4.753012	1.324820
H	-1.677084	-5.749182	-0.129683
H	-3.028421	-5.886905	0.990447
H	-5.617379	-2.802186	-0.121397
H	-6.359286	0.523948	-0.374515
H	-6.762698	0.107832	1.277033
H	-7.116953	-1.032209	-0.024105
H	-3.847491	0.865449	0.304014
H	-3.002209	-0.429898	1.150961
H	-4.272395	0.489082	1.957738
H	1.278158	-1.449498	-2.310043
H	1.506434	-2.262874	-0.770019
H	3.101065	-0.351042	-0.359993
H	-1.130515	0.307179	-0.737054
H	-0.873326	2.479924	0.357761
H	1.344135	3.280687	1.083224
H	3.115015	3.244343	-1.473223
H	5.203590	3.229188	2.276355
H	4.124598	5.410722	-2.021653
H	6.227267	5.401120	1.706118
H	5.686046	6.509760	-0.443784

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	1.419999
O1	C10	1.337720
O2	C10	1.207915
O3	C18	1.369163
O3	C21	1.366820
C4	C6	1.521795
C4	C7	1.510886
C4	C5	1.488424
C4	C8	1.509410
C5	H27	1.087390
C5	C6	1.522577
C5	C9	1.483984
C6	C10	1.471385
C6	H28	1.084217
C7	H31	1.091871
C7	H29	1.090334
C7	H30	1.092587
C8	H33	1.091897
C8	H34	1.092493
C8	H32	1.088017
C9	C11	1.336204
C9	H35	1.086316
C11	C12	1.498158
C11	C13	1.497769
C12	H37	1.093312
C12	H38	1.090212
C12	H36	1.093541
C13	H41	1.093344
C13	H40	1.089168
C13	H39	1.093909
C14	C15	1.506130
C14	H42	1.090749
C14	H43	1.092125
C15	C17	1.389446
C15	C16	1.392890
C16	H44	1.084749
C16	C18	1.384123
C17	C19	1.390062
C17	H45	1.082508
C18	C20	1.390290
C19	H46	1.082720
C19	C20	1.384690
C20	H47	1.082953
C21	C23	1.389183
C21	C22	1.390434
C22	C24	1.388046
C22	H48	1.082764
C23	H49	1.082940
C23	C25	1.386891
C24	C26	1.388026
C24	H50	1.082451
C25	H51	1.082462
C25	C26	1.388415
C26	H52	1.081990

Solvation input


CPCM Dielectric	-0.02572210Eh
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	-1117.86895246	Eh
Nuclear Repulsion	2176.43664930	Eh
Electronic Energy	-3294.30560175	Eh
One Electron Energy	-5842.35368403	Eh
Two Electron Energy	2548.04808228	Eh
Potential Energy	-2230.65146538	Eh
Kinetic Energy	1112.78251292	Eh
Virial Ratio	2.00457092
Dispersion correction	-0.024308158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.22257	29.36011	-0.86246
y	-12.44264	12.94652	0.50388
z	-0.92693	-0.20409	-1.13102
μ [Debye]			3.83546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86895246	Eh
Final Single Point Energy	-1117.89326061
CPCM Dielectric	-0.0257221	Eh
Nuclear Repulsion	2176.4366493	Eh
Dispersion correction	-0.024308158	Eh

Report data

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