Phenothrin_RS_CONF478_octanol

Title:	Phenothrin_RS_CONF478_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405955
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_CONF478_octanol
O	-0.636756	0.951886	1.948739
O	-2.258280	1.674910	0.598263
O	3.771486	0.845600	-1.014128
C	-3.742557	-0.934249	1.450461
C	-2.926040	-1.374403	0.275101
C	-2.265914	-0.590416	1.410880
C	-4.123666	-1.990123	2.460891
C	-4.804199	0.122987	1.278850
C	-3.108556	-0.821531	-1.082691
C	-1.761133	0.785675	1.248672
C	-3.366000	-1.537676	-2.182871
C	-3.522484	-0.861557	-3.512328
C	-3.518275	-3.027920	-2.225550
C	0.029740	2.217942	1.859562
C	0.816613	2.332934	0.584938
C	1.922708	1.507766	0.396553
C	0.455627	3.241943	-0.401033
C	2.651848	1.590088	-0.781229
C	1.202755	3.327264	-1.568277
C	2.294943	2.500261	-1.769646
C	3.916548	-0.386879	-0.434247
C	5.112187	-0.654694	0.215111
C	2.932061	-1.361852	-0.542699
C	5.326316	-1.914847	0.757069
C	3.154666	-2.612706	0.013270
C	4.349018	-2.895287	0.664097
H	-2.637028	-2.419475	0.300388
H	-1.642405	-1.195478	2.058657
H	-3.348573	-2.749814	2.573068
H	-5.042239	-2.497113	2.157916
H	-4.299522	-1.546943	3.443500
H	-4.952022	0.678811	2.206929
H	-5.752670	-0.359452	1.033478
H	-4.593175	0.840620	0.491622
H	-3.035112	0.252919	-1.197800
H	-3.372094	0.216078	-3.447717
H	-4.517685	-1.038393	-3.929317
H	-2.809588	-1.256792	-4.241495
H	-2.714345	-3.483054	-2.811041
H	-4.451295	-3.300392	-2.725363
H	-3.524448	-3.502048	-1.245887
H	0.692571	2.237323	2.724189
H	-0.679301	3.040370	1.963660
H	2.213810	0.816114	1.178632
H	-0.403921	3.883920	-0.257899
H	0.924631	4.036677	-2.336880
H	2.874759	2.560763	-2.682219
H	5.870707	0.114655	0.289479
H	2.002574	-1.152838	-1.058039
H	6.261342	-2.124546	1.260493
H	2.388884	-3.373134	-0.070563
H	4.517321	-3.874939	1.091726

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	1.433551
O1	C10	1.334895
O2	C10	1.208688
O3	C18	1.364585
O3	C21	1.369784
C4	C6	1.516662
C4	C8	1.508072
C4	C5	1.497300
C4	C7	1.510325
C5	H27	1.084593
C5	C9	1.477355
C5	C6	1.529835
C6	C10	1.474701
C6	H28	1.083734
C7	H29	1.091093
C7	H31	1.092179
C7	H30	1.092066
C8	H33	1.092040
C8	H32	1.091844
C8	H34	1.085936
C9	H35	1.083091
C9	C11	1.337736
C11	C13	1.498611
C11	C12	1.499693
C12	H37	1.093424
C12	H36	1.089995
C12	H38	1.093671
C13	H40	1.092969
C13	H41	1.088382
C13	H39	1.093732
C14	H43	1.090854
C14	H42	1.089633
C14	C15	1.502351
C15	C16	1.392780
C15	C17	1.388793
C16	C18	1.387657
C16	H44	1.083868
C17	H45	1.082333
C17	C19	1.388502
C18	C20	1.390239
C19	C20	1.384687
C19	H46	1.082299
C20	H47	1.082883
C21	C22	1.386702
C21	C23	1.389802
C22	H48	1.082950
C22	C24	1.388364
C23	C25	1.386827
C23	H49	1.083147
C24	H50	1.082443
C24	C26	1.387450
C25	H51	1.082451
C25	C26	1.389210
C26	H52	1.082086

Solvation input


CPCM Dielectric	-0.02435652Eh
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	-1117.86709578	Eh
Nuclear Repulsion	2250.03460132	Eh
Electronic Energy	-3367.90169711	Eh
One Electron Energy	-5989.98593593	Eh
Two Electron Energy	2622.08423882	Eh
Potential Energy	-2230.66858689	Eh
Kinetic Energy	1112.80149111	Eh
Virial Ratio	2.00455212
Dispersion correction	-0.023639186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.88597	27.84977	-0.03620
y	-14.21600	13.07440	-1.14160
z	-2.91229	3.58518	0.67289
μ [Debye]			3.36952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86709578	Eh
Final Single Point Energy	-1117.89073497
CPCM Dielectric	-0.02435652	Eh
Nuclear Repulsion	2250.03460132	Eh
Dispersion correction	-0.023639186	Eh

Report data

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