Phenothrin_RR_CONF60_octanol

Title:	Phenothrin_RR_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461847
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_CONF60_octanol
O	0.388120	-1.849960	1.361330
O	-0.309508	-2.480784	-0.668687
O	3.230897	1.642382	-0.974861
C	-2.094686	0.106470	-0.196512
C	-2.941208	-1.131720	-0.125199
C	-1.672333	-1.052001	0.693517
C	-2.534707	1.358536	0.522287
C	-1.358305	0.391741	-1.481325
C	-4.245904	-1.153202	0.566533
C	-0.495961	-1.874257	0.357557
C	-5.388709	-1.592955	0.032452
C	-6.667398	-1.571678	0.812653
C	-5.478595	-2.140264	-1.368033
C	1.630437	-2.515717	1.197236
C	2.677661	-1.655343	0.539569
C	2.411709	-0.366721	0.096750
C	3.959819	-2.181687	0.403203
C	3.432060	0.390321	-0.470715
C	4.965206	-1.418624	-0.166546
C	4.712838	-0.125685	-0.600810
C	2.243211	2.460019	-0.498874
C	2.010581	2.635261	0.860373
C	1.515665	3.176793	-1.438721
C	1.032339	3.529975	1.269710
C	0.551369	4.080065	-1.014375
C	0.300276	4.256100	0.339206
H	-2.868690	-1.765167	-1.004060
H	-1.796359	-0.868710	1.755467
H	-1.679132	2.013474	0.700463
H	-2.996292	1.155105	1.487819
H	-3.256022	1.915344	-0.079971
H	-0.437319	0.949224	-1.294176
H	-1.984007	1.008309	-2.130397
H	-1.101945	-0.506739	-2.039019
H	-4.264046	-0.774437	1.584138
H	-7.085159	-2.577474	0.912638
H	-7.427786	-0.973483	0.303039
H	-6.534247	-1.162631	1.814525
H	-4.923412	-3.074863	-1.476914
H	-5.081037	-1.445384	-2.109769
H	-6.511909	-2.350404	-1.644382
H	1.506890	-3.453860	0.651259
H	1.953249	-2.770823	2.207654
H	1.421579	0.058610	0.192377
H	4.170968	-3.187275	0.747443
H	5.961981	-1.828160	-0.267265
H	5.498574	0.475872	-1.040013
H	2.584170	2.086469	1.596849
H	1.711034	3.032460	-2.494072
H	0.848258	3.663775	2.328070
H	-0.009825	4.642146	-1.749735
H	-0.457638	4.955001	0.667796

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	1.418982
O1	C10	1.337815
O2	C10	1.206572
O3	C18	1.364656
O3	C21	1.367705
C4	C7	1.509291
C4	C8	1.508105
C4	C5	1.501599
C4	C6	1.520720
C5	H27	1.085777
C5	C9	1.476884
C5	C6	1.512182
C6	C10	1.474051
C6	H28	1.084765
C7	H30	1.089356
C7	H29	1.092108
C7	H31	1.092266
C8	H32	1.092716
C8	H34	1.088122
C8	H33	1.092224
C9	C11	1.335900
C9	H35	1.085961
C11	C12	1.498069
C11	C13	1.506315
C12	H37	1.093496
C12	H38	1.090319
C12	H36	1.093685
C13	H39	1.092501
C13	H40	1.091367
C13	H41	1.090076
C14	C15	1.506469
C14	H43	1.090977
C14	H42	1.092459
C15	C16	1.388296
C15	C17	1.392682
C16	C18	1.391490
C16	H44	1.081854
C17	C19	1.384804
C17	H45	1.083648
C18	C20	1.386932
C19	C20	1.387071
C19	H46	1.082324
C20	H47	1.082659
C21	C22	1.390100
C21	C23	1.387948
C22	C24	1.387454
C22	H48	1.082855
C23	H49	1.082944
C23	C25	1.387745
C24	C26	1.388889
C24	H50	1.082550
C25	H51	1.082418
C25	C26	1.387882
C26	H52	1.082066

Solvation input


CPCM Dielectric	-0.02533931Eh
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	-1117.86857022	Eh
Nuclear Repulsion	2295.80318480	Eh
Electronic Energy	-3413.67175502	Eh
One Electron Energy	-6081.04092589	Eh
Two Electron Energy	2667.36917087	Eh
Potential Energy	-2230.65774991	Eh
Kinetic Energy	1112.78917969	Eh
Virial Ratio	2.00456456
Dispersion correction	-0.027032220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.87203	30.29057	-0.58145
y	-0.74033	1.19527	0.45494
z	-0.29566	1.34417	1.04851
μ [Debye]			3.25948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86857022	Eh
Final Single Point Energy	-1117.89560244
CPCM Dielectric	-0.02533931	Eh
Nuclear Repulsion	2295.8031848	Eh
Dispersion correction	-0.027032220	Eh

Report data

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