Phenothrin_RS_CONF537_octanol

Title:	Phenothrin_RS_CONF537_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405944
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_CONF537_octanol
O	-1.835478	2.359896	-0.269272
O	-2.617151	0.672093	-1.499279
O	2.549124	-0.045647	0.488620
C	-4.634930	0.191158	0.819567
C	-3.396722	-0.473688	1.338530
C	-3.330284	0.955297	0.784015
C	-5.621581	0.684788	1.852488
C	-5.307478	-0.305370	-0.436569
C	-2.737457	-1.606795	0.661839
C	-2.588972	1.270367	-0.450139
C	-2.305900	-2.728323	1.250692
C	-1.629979	-3.798069	0.445238
C	-2.429397	-3.044134	2.710548
C	-0.973369	2.749130	-1.338283
C	0.162752	1.784681	-1.538352
C	0.879084	1.312020	-0.443177
C	0.526083	1.384538	-2.817643
C	1.937391	0.437299	-0.634069
C	1.597966	0.521157	-2.997749
C	2.307714	0.033688	-1.911918
C	3.905834	-0.215793	0.517080
C	4.387782	-1.349509	1.156303
C	4.781573	0.727214	-0.008274
C	5.757397	-1.537117	1.274457
C	6.148531	0.521069	0.108864
C	6.643795	-0.607106	0.749174
H	-3.315245	-0.481946	2.419597
H	-3.224616	1.717834	1.547016
H	-6.220449	1.509033	1.458905
H	-5.124753	1.039057	2.756939
H	-6.306713	-0.114277	2.143076
H	-6.068230	-1.040445	-0.165918
H	-4.636945	-0.781321	-1.145876
H	-5.814024	0.511700	-0.953927
H	-2.585002	-1.522700	-0.407645
H	-2.191800	-4.735445	0.483332
H	-0.635824	-4.019252	0.843702
H	-1.515317	-3.517451	-0.601890
H	-3.010905	-2.317920	3.275600
H	-1.442272	-3.114975	3.176341
H	-2.902861	-4.019742	2.848972
H	-0.594623	3.726737	-1.038219
H	-1.535953	2.883979	-2.264375
H	0.618368	1.613514	0.564762
H	-0.032269	1.740387	-3.674658
H	1.873605	0.205986	-3.995795
H	3.127449	-0.657334	-2.063152
H	3.693878	-2.075208	1.562149
H	4.408524	1.617797	-0.498715
H	6.130293	-2.421151	1.775624
H	6.830212	1.256082	-0.299599
H	7.711394	-0.758320	0.839594

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	1.336989
O1	C14	1.427417
O2	C10	1.208065
O3	C18	1.366706
O3	C21	1.367634
C4	C8	1.508887
C4	C7	1.511316
C4	C6	1.512373
C4	C5	1.498166
C5	C9	1.475287
C5	H27	1.084164
C5	C6	1.534242
C6	C10	1.473753
C6	H28	1.083881
C7	H30	1.091044
C7	H29	1.092213
C7	H31	1.091949
C8	H34	1.091720
C8	H32	1.091939
C8	H33	1.085938
C9	C11	1.338213
C9	H35	1.083564
C11	C13	1.498722
C11	C12	1.499994
C12	H36	1.093512
C12	H38	1.090124
C12	H37	1.093636
C13	H40	1.093799
C13	H41	1.093225
C13	H39	1.088495
C14	C15	1.503649
C14	H42	1.090506
C14	H43	1.091939
C15	C17	1.388780
C15	C16	1.391384
C16	C18	1.386214
C16	H44	1.083888
C17	C19	1.388092
C17	H45	1.082987
C18	C20	1.390302
C19	C20	1.385784
C19	H46	1.082315
C20	H47	1.082750
C21	C22	1.387873
C21	C23	1.390028
C22	C24	1.387445
C22	H48	1.082983
C23	H49	1.082976
C23	C25	1.387368
C24	H50	1.082468
C24	C26	1.388000
C25	H51	1.082486
C25	C26	1.388547
C26	H52	1.082039

Solvation input


CPCM Dielectric	-0.02583886Eh
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	-1117.86727969	Eh
Nuclear Repulsion	2234.46137007	Eh
Electronic Energy	-3352.32864976	Eh
One Electron Energy	-5959.20408700	Eh
Two Electron Energy	2606.87543724	Eh
Potential Energy	-2230.66456799	Eh
Kinetic Energy	1112.79728830	Eh
Virial Ratio	2.00455608
Dispersion correction	-0.023631605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.07824	21.43639	0.35815
y	-12.63468	12.99125	0.35657
z	7.94543	-7.40400	0.54142
μ [Debye]			1.88257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86727969	Eh
Final Single Point Energy	-1117.89091129
CPCM Dielectric	-0.02583886	Eh
Nuclear Repulsion	2234.46137007	Eh
Dispersion correction	-0.023631605	Eh

Report data

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