Phenothrin_RR_CONF30_octanol

Title:	Phenothrin_RR_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417403
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_CONF30_octanol
O	0.655692	-2.197242	-1.356039
O	0.193601	-2.449782	0.813773
O	3.098881	2.111268	-0.008557
C	-2.765507	-2.482658	-0.237806
C	-2.454360	-1.122666	0.308508
C	-1.518941	-1.748306	-0.706486
C	-3.863542	-2.629870	-1.263232
C	-2.659122	-3.675145	0.680147
C	-3.210966	0.086292	-0.087181
C	-0.164622	-2.165495	-0.304268
C	-3.905751	0.886175	0.727600
C	-4.595990	2.106467	0.197296
C	-4.050522	0.671324	2.202804
C	2.018223	-2.556968	-1.123823
C	2.765327	-1.524901	-0.326181
C	2.558607	-0.169966	-0.559770
C	3.689560	-1.926457	0.631087
C	3.250082	0.768824	0.193628
C	4.402294	-0.978059	1.349738
C	4.177576	0.374690	1.147803
C	1.863069	2.660083	-0.202933
C	1.809166	3.789038	-1.009946
C	0.712761	2.175079	0.409826
C	0.598265	4.436206	-1.205381
C	-0.493154	2.828319	0.195888
C	-0.560123	3.956673	-0.609824
H	-2.076125	-1.129086	1.325891
H	-1.584864	-1.349606	-1.713216
H	-3.897648	-1.801548	-1.970052
H	-4.837515	-2.686835	-0.772095
H	-3.730027	-3.548733	-1.837640
H	-2.339811	-4.565621	0.134248
H	-3.640145	-3.890494	1.108676
H	-1.971402	-3.524226	1.509030
H	-3.183982	0.343014	-1.142579
H	-5.674769	2.058694	0.369502
H	-4.432506	2.240878	-0.872192
H	-4.244652	3.008503	0.706482
H	-3.592973	1.493113	2.760849
H	-3.607742	-0.258729	2.555053
H	-5.106525	0.660221	2.485992
H	2.445634	-2.654154	-2.122627
H	2.081277	-3.535361	-0.642356
H	1.856604	0.155184	-1.318646
H	3.848068	-2.980940	0.820741
H	5.122443	-1.292656	2.093825
H	4.714262	1.117618	1.724228
H	2.712912	4.160644	-1.476738
H	0.741611	1.302124	1.049824
H	0.564478	5.316847	-1.833951
H	-1.388615	2.447372	0.670208
H	-1.505944	4.457685	-0.768962

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	1.334221
O1	C14	1.428222
O2	C10	1.207956
O3	C18	1.365978
O3	C21	1.366093
C4	C8	1.508635
C4	C5	1.498282
C4	C6	1.520809
C4	C7	1.509586
C5	H27	1.085436
C5	C6	1.515469
C5	C9	1.480068
C6	H28	1.084810
C6	C10	1.473094
C7	H31	1.091824
C7	H29	1.089438
C7	H30	1.092284
C8	H32	1.092205
C8	H33	1.091979
C8	H34	1.087558
C9	H35	1.086508
C9	C11	1.336565
C11	C13	1.497781
C11	C12	1.498921
C12	H37	1.090228
C12	H36	1.093481
C12	H38	1.093791
C13	H40	1.088638
C13	H39	1.093665
C13	H41	1.093371
C14	H42	1.090750
C14	H43	1.092263
C14	C15	1.503183
C15	C16	1.390376
C15	C17	1.389898
C16	H44	1.083708
C16	C18	1.388191
C17	H45	1.083064
C17	C19	1.387050
C18	C20	1.387817
C19	H46	1.082244
C19	C20	1.386076
C20	H47	1.082700
C21	C22	1.388782
C21	C23	1.390651
C22	C24	1.386832
C22	H48	1.082932
C23	H49	1.082811
C23	C25	1.388064
C24	C26	1.387985
C24	H50	1.082483
C25	C26	1.388106
C25	H51	1.082567
C26	H52	1.082088

Solvation input


CPCM Dielectric	-0.02529999Eh
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	-1117.86996080	Eh
Nuclear Repulsion	2308.96579085	Eh
Electronic Energy	-3426.83575165	Eh
One Electron Energy	-6107.62198490	Eh
Two Electron Energy	2680.78623325	Eh
Potential Energy	-2230.67702594	Eh
Kinetic Energy	1112.80706515	Eh
Virial Ratio	2.00454966
Dispersion correction	-0.026549783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.74233	29.84461	-0.89772
y	-4.22397	4.05837	-0.16560
z	2.73290	-3.42996	-0.69706
μ [Debye]			2.91945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8699608	Eh
Final Single Point Energy	-1117.89651058
CPCM Dielectric	-0.02529999	Eh
Nuclear Repulsion	2308.96579085	Eh
Dispersion correction	-0.026549783	Eh

Report data

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