Phenothrin_RR_CONF191_octanol

Title:	Phenothrin_RR_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417447
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_CONF191_octanol
O	0.275556	-2.764888	0.533882
O	-0.289564	-1.828976	-1.413701
O	2.888102	1.469737	1.372948
C	-2.309174	-0.396338	0.612521
C	-3.014472	-1.288215	-0.368443
C	-1.839205	-1.828565	0.413687
C	-2.953229	-0.089069	1.942175
C	-1.485417	0.751090	0.079967
C	-4.357226	-1.849902	-0.119324
C	-0.569104	-2.122337	-0.276430
C	-5.380863	-1.879917	-0.979088
C	-6.682685	-2.518339	-0.595629
C	-5.350649	-1.315363	-2.367000
C	1.584575	-3.033621	0.035626
C	2.392881	-1.783273	-0.175800
C	2.260603	-0.697894	0.685208
C	3.292815	-1.710827	-1.231078
C	3.020973	0.440291	0.477888
C	4.061114	-0.569617	-1.418361
C	3.930475	0.516879	-0.569121
C	2.527274	2.708275	0.925501
C	1.767960	2.906695	-0.222227
C	2.920434	3.788403	1.706722
C	1.409829	4.199089	-0.581972
C	2.548815	5.071503	1.336818
C	1.795931	5.285855	0.189732
H	-2.784950	-1.065119	-1.404887
H	-2.065648	-2.496287	1.238386
H	-3.665064	0.733181	1.842137
H	-2.198371	0.216294	2.669607
H	-3.487494	-0.939138	2.364572
H	-2.105827	1.646437	0.003211
H	-1.070095	0.560224	-0.907855
H	-0.659595	0.984778	0.755646
H	-4.511543	-2.297393	0.858477
H	-6.948476	-3.317630	-1.292946
H	-7.502059	-1.795093	-0.630750
H	-6.654212	-2.944796	0.407257
H	-5.428149	-2.113653	-3.110419
H	-4.453611	-0.741268	-2.590811
H	-6.209354	-0.659714	-2.532060
H	1.535774	-3.620900	-0.884089
H	2.044610	-3.660264	0.800729
H	1.566602	-0.723846	1.517037
H	3.390411	-2.544871	-1.915303
H	4.763032	-0.522026	-2.240866
H	4.526570	1.408525	-0.718923
H	1.449400	2.072123	-0.834132
H	3.511733	3.620609	2.598402
H	0.818196	4.350776	-1.475710
H	2.858110	5.909340	1.948508
H	1.512732	6.289486	-0.098655

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	1.426186
O1	C10	1.335263
O2	C10	1.207306
O3	C21	1.365424
O3	C18	1.370601
C4	C5	1.501726
C4	C7	1.509040
C4	C8	1.509563
C4	C6	1.520421
C5	H27	1.084743
C5	C9	1.476665
C5	C6	1.511608
C6	H28	1.085015
C6	C10	1.475032
C7	H30	1.091886
C7	H29	1.092159
C7	H31	1.089255
C8	H32	1.091992
C8	H33	1.088446
C8	H34	1.092307
C9	H35	1.086350
C9	C11	1.337134
C11	C12	1.499788
C11	C13	1.498644
C12	H38	1.090164
C12	H36	1.093509
C12	H37	1.093477
C13	H39	1.093593
C13	H40	1.088280
C13	H41	1.092929
C14	C15	1.503805
C14	H43	1.090732
C14	H42	1.092316
C15	C16	1.391718
C15	C17	1.388791
C16	C18	1.384417
C16	H44	1.083628
C17	H45	1.083198
C17	C19	1.388423
C18	C20	1.388988
C19	C20	1.385189
C19	H46	1.082344
C20	H47	1.082960
C21	C23	1.389805
C21	C22	1.390398
C22	C24	1.388509
C22	H48	1.082783
C23	H49	1.082997
C23	C25	1.386101
C24	H50	1.082500
C24	C26	1.387682
C25	H51	1.082497
C25	C26	1.388736
C26	H52	1.081963

Solvation input


CPCM Dielectric	-0.02589026Eh
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	-1117.87018743	Eh
Nuclear Repulsion	2253.09099824	Eh
Electronic Energy	-3370.96118567	Eh
One Electron Energy	-5995.92908989	Eh
Two Electron Energy	2624.96790423	Eh
Potential Energy	-2230.67500328	Eh
Kinetic Energy	1112.80481586	Eh
Virial Ratio	2.00455190
Dispersion correction	-0.025381532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.37556	30.04282	-0.33274
y	-1.83300	1.72384	-0.10915
z	-3.27865	3.51366	0.23501
μ [Debye]			1.07197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87018743	Eh
Final Single Point Energy	-1117.89556896
CPCM Dielectric	-0.02589026	Eh
Nuclear Repulsion	2253.09099824	Eh
Dispersion correction	-0.025381532	Eh

Report data

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