Phenothrin_RR_CONF55_octanol

Title:	Phenothrin_RR_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417344
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_CONF55_octanol
O	0.404460	-2.123960	0.944279
O	-0.322461	-2.161580	-1.174042
O	3.396316	1.723973	-0.640831
C	-2.147754	0.136720	0.041428
C	-2.952895	-1.095351	-0.247648
C	-1.682734	-1.217172	0.557498
C	-2.636910	1.106745	1.087984
C	-1.417204	0.808915	-1.094154
C	-4.250701	-1.363443	0.413959
C	-0.495825	-1.879281	-0.013186
C	-5.444637	-1.381108	-0.186266
C	-6.694345	-1.674891	0.587548
C	-5.656895	-1.107063	-1.643366
C	1.634636	-2.746608	0.599418
C	2.736707	-1.762956	0.302934
C	2.493046	-0.429483	-0.002555
C	4.045851	-2.237168	0.321741
C	3.560671	0.417795	-0.283085
C	5.098411	-1.384983	0.030689
C	4.866249	-0.051361	-0.267438
C	2.295850	2.440253	-0.255046
C	1.652132	3.188188	-1.230201
C	1.874738	2.486769	1.068633
C	0.580738	3.996374	-0.875444
C	0.793157	3.287419	1.406352
C	0.142127	4.043998	0.439888
H	-2.867100	-1.446598	-1.271343
H	-1.800082	-1.351991	1.627682
H	-3.369367	1.793622	0.657993
H	-1.808828	1.706698	1.471312
H	-3.107348	0.612991	1.938130
H	-2.037115	1.607466	-1.507439
H	-1.176261	0.132267	-1.911630
H	-0.487072	1.265088	-0.748298
H	-4.216109	-1.558973	1.482200
H	-7.399606	-0.841429	0.527535
H	-6.492027	-1.868114	1.641140
H	-7.213434	-2.546609	0.179607
H	-4.735456	-0.918544	-2.191889
H	-6.301704	-0.233804	-1.776872
H	-6.169597	-1.942799	-2.127305
H	1.503704	-3.432366	-0.241257
H	1.908216	-3.349402	1.466589
H	1.485100	-0.036600	-0.025412
H	4.242103	-3.274157	0.567334
H	6.114654	-1.757023	0.048197
H	5.686977	0.619351	-0.488158
H	1.992584	3.142899	-2.257188
H	2.384996	1.913144	1.832618
H	0.082088	4.581880	-1.637205
H	0.464686	3.325538	2.437155
H	-0.699087	4.667513	0.712801

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	1.421250
O1	C10	1.336832
O2	C10	1.207201
O3	C18	1.364220
O3	C21	1.368544
C4	C8	1.508342
C4	C7	1.508477
C4	C5	1.499939
C4	C6	1.521708
C5	H27	1.085673
C5	C6	1.508777
C5	C9	1.481181
C6	H28	1.085007
C6	C10	1.474049
C7	H30	1.092064
C7	H29	1.092330
C7	H31	1.089887
C8	H34	1.092179
C8	H33	1.088197
C8	H32	1.092144
C9	H35	1.086539
C9	C11	1.336438
C11	C13	1.497763
C11	C12	1.498955
C12	H38	1.093509
C12	H37	1.090103
C12	H36	1.093459
C13	H39	1.088791
C13	H41	1.093396
C13	H40	1.093702
C14	C15	1.506663
C14	H43	1.090959
C14	H42	1.092768
C15	C17	1.392512
C15	C16	1.389548
C16	C18	1.391546
C16	H44	1.082051
C17	H45	1.083594
C17	C19	1.385212
C18	C20	1.387403
C19	C20	1.386119
C19	H46	1.082345
C20	H47	1.082666
C21	C23	1.389829
C21	C22	1.387338
C22	H48	1.082895
C22	C24	1.388129
C23	C25	1.387412
C23	H49	1.083089
C24	H50	1.082474
C24	C26	1.387352
C25	C26	1.389354
C25	H51	1.082544
C26	H52	1.082078

Solvation input


CPCM Dielectric	-0.02538352Eh
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	-1117.86947531	Eh
Nuclear Repulsion	2297.07673632	Eh
Electronic Energy	-3414.94621162	Eh
One Electron Energy	-6083.60538087	Eh
Two Electron Energy	2668.65916925	Eh
Potential Energy	-2230.65748207	Eh
Kinetic Energy	1112.78800677	Eh
Virial Ratio	2.00456643
Dispersion correction	-0.027477996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.00558	31.30087	-0.70471
y	0.52258	-0.27697	0.24561
z	0.67473	0.40982	1.08454
μ [Debye]			3.34628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86947531	Eh
Final Single Point Energy	-1117.8969533
CPCM Dielectric	-0.02538352	Eh
Nuclear Repulsion	2297.07673632	Eh
Dispersion correction	-0.027477996	Eh

Report data

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