Phenothrin_RS_CONF618_octanol

Title:	Phenothrin_RS_CONF618_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462293
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_RS_CONF618_octanol
O	-1.699252	2.124909	-0.649223
O	-1.438738	0.880046	1.182180
O	3.715889	-0.183117	-0.032795
C	-3.970248	-0.558243	-0.043636
C	-4.500415	0.328272	1.042025
C	-3.539594	0.899766	0.004672
C	-4.908923	-0.910640	-1.172111
C	-2.995459	-1.665106	0.273008
C	-4.155854	0.157165	2.466673
C	-2.141652	1.271947	0.282028
C	-5.006115	0.246148	3.496439
C	-4.518953	0.041164	4.900562
C	-6.470823	0.545807	3.395766
C	-0.309132	2.442446	-0.634650
C	0.542482	1.263624	-1.021228
C	1.754892	1.053936	-0.378758
C	0.146789	0.400322	-2.039033
C	2.564950	-0.011732	-0.747557
C	0.957760	-0.668290	-2.388909
C	2.168967	-0.887955	-1.749448
C	4.833878	-0.681600	-0.645668
C	5.278272	-0.191266	-1.867971
C	5.550470	-1.659488	0.028339
C	6.448544	-0.696318	-2.414844
C	6.725342	-2.148471	-0.526056
C	7.176436	-1.674652	-1.749890
H	-5.511651	0.676429	0.863613
H	-4.006454	1.529962	-0.743465
H	-5.606768	-0.101717	-1.392995
H	-5.497451	-1.795627	-0.920416
H	-4.355135	-1.131354	-2.087238
H	-2.365341	-1.880451	-0.592598
H	-3.547093	-2.577049	0.510224
H	-2.338924	-1.457832	1.113256
H	-3.124252	-0.072527	2.701210
H	-5.030074	-0.800192	5.376900
H	-4.727398	0.917555	5.520606
H	-3.446728	-0.150799	4.942233
H	-6.712120	1.470248	3.928192
H	-7.055291	-0.243762	3.875790
H	-6.837997	0.648457	2.376518
H	-0.007346	2.842434	0.335682
H	-0.204547	3.244178	-1.366655
H	2.072033	1.714037	0.420527
H	-0.790631	0.551101	-2.559463
H	0.643900	-1.347152	-3.171393
H	2.783341	-1.734661	-2.027896
H	4.724051	0.579786	-2.388799
H	5.192704	-2.030619	0.980686
H	6.795362	-0.314780	-3.366596
H	7.284805	-2.909945	0.001897
H	8.089749	-2.061757	-2.182123

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	1.338092
O1	C14	1.426000
O2	C10	1.207455
O3	C18	1.365620
O3	C21	1.368940
C4	C8	1.508517
C4	C7	1.509553
C4	C6	1.521048
C4	C5	1.498548
C5	C6	1.525085
C5	H27	1.084270
C5	C9	1.475677
C6	C10	1.472986
C6	H28	1.083888
C7	H31	1.092178
C7	H29	1.090933
C7	H30	1.092208
C8	H34	1.086286
C8	H33	1.091884
C8	H32	1.092106
C9	C11	1.338387
C9	H35	1.082575
C11	C12	1.500302
C11	C13	1.498433
C12	H37	1.093602
C12	H38	1.090070
C12	H36	1.093628
C13	H41	1.088219
C13	H39	1.093752
C13	H40	1.093364
C14	H42	1.092067
C14	C15	1.504763
C14	H43	1.090662
C15	C17	1.392045
C15	C16	1.388047
C16	C18	1.388472
C16	H44	1.084052
C17	H45	1.082746
C17	C19	1.386369
C18	C20	1.388652
C19	C20	1.387150
C19	H46	1.082425
C20	H47	1.082543
C21	C23	1.387103
C21	C22	1.389942
C22	H48	1.083025
C22	C24	1.386969
C23	C25	1.388086
C23	H49	1.082913
C24	H50	1.082444
C24	C26	1.388931
C25	H51	1.082394
C25	C26	1.387718
C26	H52	1.082043

Solvation input


CPCM Dielectric	-0.02623309Eh
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	-1117.86720641	Eh
Nuclear Repulsion	2179.03975262	Eh
Electronic Energy	-3296.90695903	Eh
One Electron Energy	-5848.18675920	Eh
Two Electron Energy	2551.27980016	Eh
Potential Energy	-2230.66977804	Eh
Kinetic Energy	1112.80257163	Eh
Virial Ratio	2.00455124
Dispersion correction	-0.023641971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.14574	30.51769	-0.62806
y	-6.09312	6.04500	-0.04811
z	9.50461	-10.75462	-1.25001
μ [Debye]			3.55788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86720641	Eh
Final Single Point Energy	-1117.89084838
CPCM Dielectric	-0.02623309	Eh
Nuclear Repulsion	2179.03975262	Eh
Dispersion correction	-0.023641971	Eh

Report data

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