Phenothrin_RR_CONF171_octanol

Title:	Phenothrin_RR_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417458
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_CONF171_octanol
O	0.127340	-2.080930	-1.646416
O	-0.608147	-0.111883	-0.886899
O	3.891287	1.819032	0.553515
C	-2.214684	-2.170500	0.943860
C	-3.127124	-1.412068	0.022284
C	-1.905360	-2.095313	-0.542504
C	-2.638880	-3.520935	1.466339
C	-1.382556	-1.389409	1.930949
C	-4.464985	-1.910975	-0.359828
C	-0.760924	-1.301560	-1.028397
C	-5.617611	-1.243541	-0.249142
C	-6.906499	-1.851460	-0.714923
C	-5.745051	0.141086	0.311909
C	1.360425	-1.482788	-2.059287
C	2.208718	-1.105520	-0.877180
C	2.657378	0.199085	-0.731841
C	2.531966	-2.058578	0.086088
C	3.406947	0.551789	0.383450
C	3.290895	-1.697827	1.187775
C	3.725475	-0.389266	1.349412
C	3.089633	2.903623	0.332314
C	3.721083	4.063995	-0.096897
C	1.719368	2.891593	0.568308
C	2.976464	5.217782	-0.290297
C	0.986663	4.051832	0.359650
C	1.605788	5.217730	-0.069151
H	-3.034486	-0.334030	0.102501
H	-2.070923	-3.021024	-1.084154
H	-1.768853	-4.095518	1.790693
H	-3.165939	-4.117832	0.722858
H	-3.298952	-3.407338	2.329050
H	-1.916657	-1.309756	2.880068
H	-1.161560	-0.376082	1.600317
H	-0.433591	-1.892274	2.131409
H	-4.499672	-2.911524	-0.782060
H	-7.619160	-1.943747	0.109138
H	-6.764277	-2.840857	-1.149985
H	-7.387627	-1.220215	-1.467295
H	-5.964734	0.863779	-0.479236
H	-4.855179	0.484817	0.836317
H	-6.579948	0.192875	1.014937
H	1.176083	-0.622488	-2.705753
H	1.847173	-2.251495	-2.659322
H	2.407408	0.939323	-1.482810
H	2.192608	-3.081652	-0.020586
H	3.541821	-2.437734	1.936645
H	4.307960	-0.101560	2.215589
H	4.789408	4.061090	-0.274297
H	1.217064	1.994710	0.908731
H	3.473874	6.119715	-0.623266
H	-0.080450	4.039078	0.540795
H	1.026246	6.117665	-0.227187

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	1.431340
O1	C10	1.333558
O2	C10	1.207764
O3	C18	1.367264
O3	C21	1.366717
C4	C5	1.502354
C4	C7	1.508841
C4	C6	1.520070
C4	C8	1.508935
C5	H27	1.084980
C5	C9	1.478103
C5	C6	1.509476
C6	H28	1.085236
C6	C10	1.475083
C7	H31	1.092186
C7	H30	1.089422
C7	H29	1.091924
C8	H32	1.091987
C8	H33	1.088572
C8	H34	1.092516
C9	H35	1.086546
C9	C11	1.336513
C11	C13	1.499404
C11	C12	1.499250
C12	H36	1.093380
C12	H37	1.090143
C12	H38	1.093626
C13	H40	1.088589
C13	H41	1.092696
C13	H39	1.093826
C14	H43	1.089897
C14	H42	1.091795
C14	C15	1.503100
C15	C16	1.387232
C15	C17	1.393088
C16	C18	1.389290
C16	H44	1.083694
C17	H45	1.083154
C17	C19	1.385579
C18	C20	1.385687
C19	H46	1.082235
C19	C20	1.388279
C20	H47	1.082740
C21	C23	1.390491
C21	C22	1.389034
C22	H48	1.082958
C22	C24	1.386754
C23	C25	1.388002
C23	H49	1.082865
C24	C26	1.388401
C24	H50	1.082482
C25	H51	1.082454
C25	C26	1.387986
C26	H52	1.082002

Solvation input


CPCM Dielectric	-0.02503789Eh
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	-1117.86990964	Eh
Nuclear Repulsion	2237.85851897	Eh
Electronic Energy	-3355.72842861	Eh
One Electron Energy	-5965.64941494	Eh
Two Electron Energy	2609.92098633	Eh
Potential Energy	-2230.67890376	Eh
Kinetic Energy	1112.80899412	Eh
Virial Ratio	2.00454787
Dispersion correction	-0.024637077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.56073	31.90144	-0.65930
y	-10.61468	9.63403	-0.98065
z	5.91781	-5.93683	-0.01902
μ [Debye]			3.00397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86990964	Eh
Final Single Point Energy	-1117.89454672
CPCM Dielectric	-0.02503789	Eh
Nuclear Repulsion	2237.85851897	Eh
Dispersion correction	-0.024637077	Eh

Report data

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