Phenothrin_RR_CONF655_octanol

Title:	Phenothrin_RR_CONF655_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461861
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_CONF655_octanol
O	0.166560	-2.751519	-0.406991
O	-0.748012	-1.359196	1.080719
O	3.931772	1.730805	0.778281
C	-3.283193	-3.149351	0.544990
C	-3.408157	-1.863378	-0.212163
C	-2.145577	-2.680936	-0.349747
C	-4.045035	-4.356525	0.055886
C	-3.149149	-3.097554	2.046345
C	-4.294861	-1.712708	-1.393662
C	-0.875007	-2.177498	0.201664
C	-5.528521	-1.201741	-1.365172
C	-6.336410	-1.051195	-2.617755
C	-6.205107	-0.743020	-0.110573
C	1.469978	-2.347029	0.001100
C	1.818165	-0.949878	-0.432989
C	2.656301	-0.188198	0.370072
C	1.357754	-0.423590	-1.635988
C	3.049767	1.079565	-0.034631
C	1.743782	0.851648	-2.020930
C	2.594708	1.613280	-1.233462
C	3.881946	3.091713	0.910994
C	2.686840	3.767363	1.126692
C	5.089209	3.775228	0.891536
C	2.711675	5.141230	1.318365
C	5.099870	5.147693	1.097532
C	3.913753	5.837092	1.305467
H	-3.298391	-0.975952	0.405291
H	-2.040039	-3.240632	-1.273150
H	-4.081498	-4.419444	-1.031545
H	-5.074932	-4.329555	0.418923
H	-3.588691	-5.276904	0.425868
H	-2.715483	-2.167490	2.406680
H	-2.535652	-3.921777	2.417161
H	-4.136100	-3.194722	2.504036
H	-3.893704	-2.035929	-2.350275
H	-5.804579	-1.415505	-3.496938
H	-6.597025	-0.003868	-2.793205
H	-7.281902	-1.595489	-2.545418
H	-5.598969	-0.884558	0.783326
H	-7.143313	-1.284789	0.037564
H	-6.469978	0.316087	-0.173522
H	2.139908	-3.063615	-0.476325
H	1.589672	-2.458291	1.081035
H	3.011159	-0.578860	1.316959
H	0.700482	-0.997815	-2.276491
H	1.385564	1.260349	-2.956968
H	2.897010	2.600662	-1.558543
H	1.745646	3.232215	1.152325
H	6.012378	3.234247	0.724785
H	1.781394	5.668090	1.487877
H	6.042714	5.679289	1.086133
H	3.924985	6.907966	1.460135

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	1.424447
O1	C10	1.335973
O2	C10	1.207677
O3	C21	1.368271
O3	C18	1.364871
C4	C5	1.497539
C4	C8	1.508217
C4	C6	1.521229
C4	C7	1.508938
C5	C9	1.484886
C5	H27	1.086657
C5	C6	1.510443
C6	C10	1.473720
C6	H28	1.084929
C7	H30	1.092342
C7	H29	1.089860
C7	H31	1.091895
C8	H32	1.087624
C8	H33	1.092349
C8	H34	1.092243
C9	C11	1.335596
C9	H35	1.086511
C11	C12	1.498103
C11	C13	1.497402
C12	H36	1.090197
C12	H37	1.093433
C12	H38	1.093363
C13	H41	1.093539
C13	H39	1.089262
C13	H40	1.093476
C14	C15	1.503894
C14	H43	1.092230
C14	H42	1.090980
C15	C16	1.388357
C15	C17	1.391461
C16	C18	1.387740
C16	H44	1.084037
C17	C19	1.386878
C17	H45	1.082583
C18	C20	1.388930
C19	C20	1.387179
C19	H46	1.082370
C20	H47	1.082584
C21	C22	1.389715
C21	C23	1.387464
C22	C24	1.387395
C22	H48	1.082999
C23	C25	1.387879
C23	H49	1.082916
C24	C26	1.389022
C24	H50	1.082469
C25	H51	1.082441
C25	C26	1.387581
C26	H52	1.082044

Solvation input


CPCM Dielectric	-0.02566945Eh
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	-1117.86976003	Eh
Nuclear Repulsion	2157.43663586	Eh
Electronic Energy	-3275.30639589	Eh
One Electron Energy	-5804.76070613	Eh
Two Electron Energy	2529.45431024	Eh
Potential Energy	-2230.67879492	Eh
Kinetic Energy	1112.80903489	Eh
Virial Ratio	2.00454770
Dispersion correction	-0.023242168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.55848	35.81475	-0.74374
y	-12.26955	11.93620	-0.33335
z	-3.10991	2.32689	-0.78303
μ [Debye]			2.87279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86976003	Eh
Final Single Point Energy	-1117.89300219
CPCM Dielectric	-0.02566945	Eh
Nuclear Repulsion	2157.43663586	Eh
Dispersion correction	-0.023242168	Eh

Report data

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