Phenothrin_RR_CONF600_octanol

Title:	Phenothrin_RR_CONF600_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461848
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_CONF600_octanol
O	0.249627	-2.851481	-0.620588
O	-0.536615	-1.707778	1.128046
O	3.725530	1.793833	0.712800
C	-3.094196	-3.463639	0.664726
C	-3.299594	-2.135234	0.004206
C	-2.037692	-2.930784	-0.287017
C	-3.870908	-4.665005	0.180276
C	-2.845052	-3.493473	2.153036
C	-4.268444	-1.923999	-1.089394
C	-0.734210	-2.420041	0.172677
C	-5.128727	-0.907215	-1.206643
C	-6.041671	-0.810683	-2.391765
C	-5.269640	0.212510	-0.220594
C	1.571582	-2.402084	-0.331209
C	1.777178	-0.944912	-0.641008
C	2.599048	-0.189624	0.184285
C	1.195245	-0.352035	-1.757962
C	2.858168	1.141413	-0.114790
C	1.449196	0.982035	-2.037504
C	2.283357	1.740177	-1.228277
C	3.594950	3.143086	0.912435
C	4.725711	3.930618	0.759107
C	2.387697	3.700976	1.315560
C	4.647831	5.292559	1.018327
C	2.321317	5.064427	1.560753
C	3.447331	5.864828	1.413765
H	-3.140256	-1.287721	0.661958
H	-2.006772	-3.426032	-1.251348
H	-3.974368	-4.699306	-0.903545
H	-4.875092	-4.669011	0.609494
H	-3.376351	-5.587737	0.490304
H	-2.400202	-2.577649	2.534563
H	-2.191578	-4.324986	2.425868
H	-3.792299	-3.637695	2.676814
H	-4.263553	-2.669843	-1.879150
H	-5.903237	0.138099	-2.917757
H	-7.090487	-0.840890	-2.083967
H	-5.878300	-1.616562	-3.107482
H	-4.712151	0.060265	0.701373
H	-6.318800	0.353833	0.049630
H	-4.936031	1.157027	-0.658856
H	2.212043	-3.013964	-0.967816
H	1.836785	-2.620042	0.705557
H	3.044758	-0.633614	1.067136
H	0.547431	-0.920875	-2.412758
H	0.999512	1.442775	-2.907587
H	2.480954	2.775808	-1.473786
H	5.659500	3.480275	0.446322
H	1.509168	3.080385	1.443083
H	5.531371	5.907027	0.902811
H	1.382356	5.501083	1.875927
H	3.389009	6.927242	1.610627

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	1.425925
O1	C10	1.335419
O2	C10	1.207929
O3	C21	1.370178
O3	C18	1.364871
C4	C5	1.497710
C4	C8	1.509314
C4	C6	1.518535
C4	C7	1.510382
C5	H27	1.084576
C5	C9	1.476229
C5	C6	1.519904
C6	C10	1.473514
C6	H28	1.084510
C7	H31	1.091851
C7	H29	1.089288
C7	H30	1.092076
C8	H32	1.087285
C8	H33	1.092190
C8	H34	1.091980
C9	C11	1.337043
C9	H35	1.086288
C11	C12	1.499100
C11	C13	1.498644
C12	H38	1.090129
C12	H36	1.093626
C12	H37	1.093466
C13	H41	1.093380
C13	H39	1.088116
C13	H40	1.092579
C14	C15	1.503860
C14	H43	1.092118
C14	H42	1.090805
C15	C16	1.388178
C15	C17	1.392026
C16	C18	1.388614
C16	H44	1.084071
C17	C19	1.386498
C17	H45	1.082589
C18	C20	1.388805
C19	C20	1.387607
C19	H46	1.082378
C20	H47	1.082521
C21	C23	1.389680
C21	C22	1.386484
C22	H48	1.082869
C22	C24	1.388576
C23	C25	1.386912
C23	H49	1.083148
C24	H50	1.082385
C24	C26	1.387466
C25	C26	1.389300
C25	H51	1.082428
C26	H52	1.082072

Solvation input


CPCM Dielectric	-0.02604857Eh
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	-1117.87067392	Eh
Nuclear Repulsion	2168.21688258	Eh
Electronic Energy	-3286.08755650	Eh
One Electron Energy	-5826.35685292	Eh
Two Electron Energy	2540.26929642	Eh
Potential Energy	-2230.67539857	Eh
Kinetic Energy	1112.80472466	Eh
Virial Ratio	2.00455242
Dispersion correction	-0.022668562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.81038	33.12761	-0.68277
y	-10.82540	10.74046	-0.08494
z	-2.58384	1.71261	-0.87123
μ [Debye]			2.82177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87067392	Eh
Final Single Point Energy	-1117.89334248
CPCM Dielectric	-0.02604857	Eh
Nuclear Repulsion	2168.21688258	Eh
Dispersion correction	-0.022668562	Eh

Report data

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