Phenothrin_RS_CONF170_octanol

Title:	Phenothrin_RS_CONF170_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417020
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_RS_CONF170_octanol
O	-2.282254	1.117745	-0.980031
O	-2.333786	2.193949	0.969337
O	2.667815	-0.052171	-0.855629
C	-4.319652	-0.827568	0.239071
C	-2.967580	-1.419427	0.452002
C	-3.244742	0.025350	0.887357
C	-5.419195	-1.271361	1.176498
C	-4.829845	-0.537219	-1.150981
C	-2.071517	-1.808874	-0.660934
C	-2.588059	1.210511	0.310993
C	-0.816648	-2.235176	-0.490104
C	-0.000009	-2.746568	-1.636411
C	-0.148716	-2.247187	0.856474
C	-1.564915	2.207987	-1.562392
C	-0.132566	2.245006	-1.109621
C	0.625285	1.077811	-1.126477
C	0.452492	3.432930	-0.692991
C	1.954955	1.111469	-0.745590
C	1.790566	3.456415	-0.319875
C	2.553559	2.300180	-0.344519
C	3.397539	-0.531192	0.192499
C	4.419987	-1.416173	-0.130670
C	3.127270	-0.219425	1.519644
C	5.175994	-1.987638	0.880283
C	3.902710	-0.791718	2.519831
C	4.926887	-1.675015	2.210458
H	-2.887519	-2.070221	1.318928
H	-3.364405	0.151115	1.957339
H	-5.893148	-2.182446	0.804871
H	-6.194549	-0.507532	1.265204
H	-5.042382	-1.480675	2.178542
H	-5.559387	0.274543	-1.126653
H	-5.339531	-1.420188	-1.542623
H	-4.060333	-0.264244	-1.867208
H	-2.487131	-1.812036	-1.663514
H	0.926829	-2.178886	-1.749965
H	-0.542268	-2.704539	-2.581214
H	0.299042	-3.785090	-1.466440
H	0.932260	-2.354701	0.763093
H	-0.495644	-3.083947	1.469802
H	-0.343198	-1.334278	1.421993
H	-2.065753	3.157131	-1.362441
H	-1.618865	2.026084	-2.636040
H	0.187195	0.139304	-1.444690
H	-0.133928	4.342864	-0.660994
H	2.245381	4.386077	-0.003225
H	3.597929	2.325531	-0.059665
H	4.614216	-1.656161	-1.168893
H	2.322937	0.455200	1.783650
H	5.968583	-2.678629	0.623038
H	3.694013	-0.543883	3.552715
H	5.523618	-2.117444	2.997097

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	1.329987
O1	C14	1.429107
O2	C10	1.210463
O3	C21	1.364013
O3	C18	1.369064
C4	C6	1.517622
C4	C8	1.508921
C4	C5	1.491219
C4	C7	1.511528
C5	C9	1.480954
C5	H27	1.086970
C5	C6	1.534188
C6	C10	1.472425
C6	H28	1.083973
C7	H29	1.092160
C7	H31	1.090822
C7	H30	1.092006
C8	H34	1.086115
C8	H32	1.091687
C8	H33	1.092153
C9	C11	1.336268
C9	H35	1.085316
C11	C13	1.503180
C11	C12	1.497478
C12	H36	1.092788
C12	H38	1.094006
C12	H37	1.090167
C13	H40	1.093937
C13	H41	1.091347
C13	H39	1.090316
C14	H42	1.091647
C14	H43	1.090284
C14	C15	1.502663
C15	C16	1.391749
C15	C17	1.388178
C16	C18	1.383557
C16	H44	1.083503
C17	H45	1.083001
C17	C19	1.389320
C18	C20	1.390043
C19	C20	1.385513
C19	H46	1.082310
C20	H47	1.082817
C21	C23	1.389805
C21	C22	1.390334
C22	H48	1.083156
C22	C24	1.385693
C23	H49	1.082483
C23	C25	1.388957
C24	C26	1.388940
C24	H50	1.082516
C25	C26	1.387395
C25	H51	1.082509
C26	H52	1.081958

Solvation input


CPCM Dielectric	-0.02529369Eh
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	-1117.86318996	Eh
Nuclear Repulsion	2343.50180916	Eh
Electronic Energy	-3461.36499912	Eh
One Electron Energy	-6176.71040189	Eh
Two Electron Energy	2715.34540277	Eh
Potential Energy	-2230.67180872	Eh
Kinetic Energy	1112.80861877	Eh
Virial Ratio	2.00454217
Dispersion correction	-0.029052915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.03267	14.92880	-0.10386
y	-14.31765	13.61311	-0.70454
z	0.58286	-0.93260	-0.34974
μ [Debye]			2.01666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86318996	Eh
Final Single Point Energy	-1117.89224287
CPCM Dielectric	-0.02529369	Eh
Nuclear Repulsion	2343.50180916	Eh
Dispersion correction	-0.029052915	Eh

Report data

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