Phenothrin_RR_CONF276_octanol

Title:	Phenothrin_RR_CONF276_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417414
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_CONF276_octanol
O	0.050468	-2.327397	1.356753
O	-0.409912	-2.613696	-0.809544
O	1.795968	2.193504	0.164124
C	-2.739862	-0.634092	0.113370
C	-3.269185	-1.982687	-0.283756
C	-2.128751	-1.898926	0.698264
C	-3.539661	0.215420	1.070010
C	-1.989956	0.177454	-0.914347
C	-4.584820	-2.481457	0.176771
C	-0.772190	-2.323674	0.304765
C	-5.636522	-2.748875	-0.603211
C	-6.913255	-3.278795	-0.023853
C	-5.653393	-2.560457	-2.089708
C	1.435577	-2.554773	1.102930
C	2.067994	-1.415932	0.350841
C	1.691502	-0.103128	0.614122
C	3.056583	-1.667557	-0.591955
C	2.280150	0.939809	-0.084373
C	3.653583	-0.613829	-1.269788
C	3.265911	0.695642	-1.033540
C	2.637127	3.270425	0.206072
C	2.151591	4.465624	-0.306472
C	3.897764	3.209697	0.788754
C	2.934574	5.608671	-0.234372
C	4.674094	4.358563	0.842349
C	4.200363	5.560372	0.333386
H	-2.975032	-2.294418	-1.280974
H	-2.368173	-2.070916	1.742680
H	-4.319591	0.762241	0.535412
H	-2.897398	0.951287	1.558209
H	-4.023232	-0.369095	1.852225
H	-1.472333	-0.433123	-1.651917
H	-1.253226	0.831728	-0.442273
H	-2.690252	0.815458	-1.457812
H	-4.690679	-2.646456	1.245498
H	-6.848405	-3.425568	1.054404
H	-7.181852	-4.236812	-0.477660
H	-7.747560	-2.600473	-0.222239
H	-5.754006	-3.520713	-2.603388
H	-4.764577	-2.066813	-2.478589
H	-6.517901	-1.962045	-2.388501
H	1.587661	-3.499171	0.575930
H	1.882636	-2.655777	2.092718
H	0.930902	0.122942	1.352178
H	3.353586	-2.686864	-0.806273
H	4.417218	-0.814088	-2.010154
H	3.718713	1.506034	-1.590486
H	1.164764	4.499191	-0.751283
H	4.275077	2.282898	1.202540
H	2.551428	6.539817	-0.631568
H	5.656878	4.310313	1.293558
H	4.811937	6.451657	0.381355

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	1.426413
O1	C10	1.335462
O2	C10	1.207080
O3	C21	1.367138
O3	C18	1.366724
C4	C7	1.508811
C4	C6	1.521632
C4	C8	1.509029
C4	C5	1.502199
C5	C6	1.507305
C5	H27	1.085424
C5	C9	1.480457
C6	H28	1.085223
C6	C10	1.474961
C7	H30	1.091943
C7	H29	1.092291
C7	H31	1.089660
C8	H33	1.092566
C8	H32	1.088461
C8	H34	1.092162
C9	H35	1.086558
C9	C11	1.336399
C11	C13	1.498486
C11	C12	1.498839
C12	H38	1.093409
C12	H36	1.090131
C12	H37	1.093564
C13	H40	1.088534
C13	H39	1.093655
C13	H41	1.093045
C14	C15	1.504177
C14	H42	1.092129
C14	H43	1.090754
C15	C16	1.390869
C15	C17	1.389060
C16	H44	1.083673
C16	C18	1.386405
C17	H45	1.083111
C17	C19	1.387879
C18	C20	1.390058
C19	H46	1.082305
C19	C20	1.385935
C20	H47	1.082568
C21	C22	1.388145
C21	C23	1.390112
C22	H48	1.082964
C22	C24	1.387378
C23	C25	1.387607
C23	H49	1.082839
C24	C26	1.388130
C24	H50	1.082404
C25	C26	1.388456
C25	H51	1.082489
C26	H52	1.081995

Solvation input


CPCM Dielectric	-0.02603713Eh
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	-1117.87012019	Eh
Nuclear Repulsion	2207.92266919	Eh
Electronic Energy	-3325.79278938	Eh
One Electron Energy	-5905.70595471	Eh
Two Electron Energy	2579.91316532	Eh
Potential Energy	-2230.67251877	Eh
Kinetic Energy	1112.80239858	Eh
Virial Ratio	2.00455402
Dispersion correction	-0.024390041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.22141	29.39407	0.17266
y	-5.91293	6.31279	0.39986
z	-3.47510	4.07119	0.59609
μ [Debye]			1.87650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87012019	Eh
Final Single Point Energy	-1117.89451024
CPCM Dielectric	-0.02603713	Eh
Nuclear Repulsion	2207.92266919	Eh
Dispersion correction	-0.024390041	Eh

Report data

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