Phenothrin_RR_CONF210_octanol

Title:	Phenothrin_RR_CONF210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461747
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_CONF210_octanol
O	0.195056	-2.737966	0.633676
O	-0.415862	-2.052710	-1.404062
O	2.608542	1.597709	1.310992
C	-2.437896	-0.410678	0.422297
C	-3.156262	-1.472107	-0.359888
C	-1.927958	-1.842680	0.442718
C	-3.020660	0.096698	1.719146
C	-1.690136	0.657161	-0.338170
C	-4.468994	-2.013817	0.039517
C	-0.671162	-2.207132	-0.234140
C	-5.472253	-2.291621	-0.798234
C	-6.767315	-2.849726	-0.293696
C	-5.385470	-2.069055	-2.285895
C	1.518248	-2.993376	0.169360
C	2.284307	-1.726542	-0.096588
C	2.085730	-0.600324	0.695079
C	3.219116	-1.683206	-1.123447
C	2.817829	0.552523	0.455884
C	3.956348	-0.528058	-1.343903
C	3.764891	0.599206	-0.560321
C	2.563721	2.884002	0.853917
C	1.991181	3.228889	-0.365032
C	3.063588	3.862572	1.702929
C	1.932434	4.567071	-0.729097
C	2.986581	5.196125	1.330134
C	2.426440	5.555290	0.111690
H	-2.986028	-1.417695	-1.430629
H	-2.100181	-2.366579	1.377050
H	-3.769278	0.868694	1.528219
H	-2.238137	0.542178	2.336895
H	-3.494554	-0.685712	2.310625
H	-2.350009	1.509145	-0.515243
H	-1.326137	0.323959	-1.308006
H	-0.834638	1.021714	0.235999
H	-4.615580	-2.208393	1.097831
H	-6.981136	-3.819558	-0.751740
H	-7.605863	-2.197461	-0.553107
H	-6.767160	-2.982182	0.788486
H	-5.237978	-1.016248	-2.535136
H	-6.298271	-2.390503	-2.787443
H	-4.559706	-2.622119	-2.738056
H	1.507941	-3.634174	-0.715262
H	1.987671	-3.557582	0.976622
H	1.365561	-0.604695	1.504813
H	3.369788	-2.549901	-1.755283
H	4.688004	-0.500737	-2.141239
H	4.348224	1.493267	-0.741024
H	1.587872	2.472183	-1.026483
H	3.504019	3.578901	2.650795
H	1.485891	4.835831	-1.677960
H	3.374966	5.956192	1.995811
H	2.372013	6.596203	-0.178678

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	1.425363
O1	C10	1.336122
O2	C10	1.207370
O3	C21	1.365824
O3	C18	1.366537
C4	C6	1.520225
C4	C7	1.509590
C4	C5	1.501497
C4	C8	1.509217
C5	C6	1.513351
C5	H27	1.085554
C5	C9	1.475208
C6	C10	1.473261
C6	H28	1.084946
C7	H30	1.091975
C7	H29	1.092181
C7	H31	1.089306
C8	H34	1.092907
C8	H32	1.092092
C8	H33	1.088164
C9	H35	1.085991
C9	C11	1.336237
C11	C13	1.506719
C11	C12	1.497740
C12	H37	1.093575
C12	H38	1.090258
C12	H36	1.093663
C13	H41	1.091886
C13	H40	1.089993
C13	H39	1.091915
C14	C15	1.504142
C14	H43	1.091035
C14	H42	1.092376
C15	C16	1.390876
C15	C17	1.389311
C16	C18	1.386448
C16	H44	1.083666
C17	H45	1.083088
C17	C19	1.387977
C18	C20	1.389884
C19	C20	1.386139
C19	H46	1.082502
C20	H47	1.082717
C21	C23	1.388628
C21	C22	1.390175
C22	C24	1.388065
C22	H48	1.082949
C23	H49	1.083004
C23	C25	1.386820
C24	H50	1.082577
C24	C26	1.388359
C25	H51	1.082437
C25	C26	1.388295
C26	H52	1.082024

Solvation input


CPCM Dielectric	-0.02553116Eh
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	-1117.86909067	Eh
Nuclear Repulsion	2233.30863109	Eh
Electronic Energy	-3351.17772176	Eh
One Electron Energy	-5956.37030518	Eh
Two Electron Energy	2605.19258342	Eh
Potential Energy	-2230.66550113	Eh
Kinetic Energy	1112.79641046	Eh
Virial Ratio	2.00455850
Dispersion correction	-0.024653348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.70536	29.55341	-0.15195
y	-3.17538	3.33507	0.15968
z	-3.62135	3.91490	0.29355
μ [Debye]			0.93308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86909067	Eh
Final Single Point Energy	-1117.89374402
CPCM Dielectric	-0.02553116	Eh
Nuclear Repulsion	2233.30863109	Eh
Dispersion correction	-0.024653348	Eh

Report data

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