Phenothrin_RS_CONF853_octanol

Title:	Phenothrin_RS_CONF853_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405901
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_CONF853_octanol
O	-2.056465	1.401691	-0.361087
O	-3.501577	2.946907	0.330799
O	2.439934	-0.827246	-0.008588
C	-4.464105	-0.502892	-0.448520
C	-3.756009	-0.733016	0.845209
C	-4.162299	0.688840	0.443856
C	-5.924026	-0.888254	-0.509872
C	-3.762601	-0.698492	-1.770439
C	-2.358617	-1.214886	0.927813
C	-3.225021	1.783547	0.136126
C	-1.699620	-1.465130	2.063828
C	-0.320054	-2.050918	2.044758
C	-2.255827	-1.202986	3.430713
C	-1.099976	2.421805	-0.668246
C	0.148227	1.744463	-1.147915
C	0.767190	0.781191	-0.355254
C	0.715785	2.095622	-2.365564
C	1.926893	0.165500	-0.795019
C	1.889790	1.484349	-2.788174
C	2.499796	0.511096	-2.014998
C	3.790992	-0.927060	0.177897
C	4.590723	0.188332	0.397064
C	4.332893	-2.204464	0.202513
C	5.946138	0.011467	0.635034
C	5.688198	-2.366022	0.451811
C	6.501372	-1.261048	0.662767
H	-4.393895	-1.104079	1.641571
H	-5.023792	1.073480	0.977787
H	-6.031670	-1.939373	-0.786319
H	-6.456325	-0.293517	-1.255080
H	-6.425429	-0.745975	0.448550
H	-4.221809	-0.074360	-2.539575
H	-3.869577	-1.737667	-2.088602
H	-2.700612	-0.472261	-1.757864
H	-1.852320	-1.437432	-0.005619
H	-0.284395	-2.980002	2.620959
H	0.404620	-1.376599	2.508741
H	0.021243	-2.272835	1.034080
H	-3.172189	-0.615349	3.421974
H	-1.527533	-0.665862	4.043453
H	-2.464945	-2.140130	3.954540
H	-0.895748	3.016416	0.225881
H	-1.492845	3.093090	-1.434799
H	0.348995	0.503460	0.605315
H	0.241577	2.843740	-2.988535
H	2.326942	1.757763	-3.739701
H	3.402980	0.025530	-2.362657
H	4.167371	1.185141	0.390307
H	3.695563	-3.063309	0.032446
H	6.569660	0.879281	0.807569
H	6.108867	-3.363127	0.471983
H	7.558868	-1.390261	0.851929

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	1.326106
O1	C14	1.431730
O2	C10	1.211523
O3	C21	1.367515
O3	C18	1.366466
C4	C6	1.519094
C4	C5	1.492679
C4	C7	1.511171
C4	C8	1.509250
C5	C9	1.480448
C5	H27	1.085716
C5	C6	1.532263
C6	H28	1.084067
C6	C10	1.473625
C7	H31	1.090973
C7	H29	1.092182
C7	H30	1.091966
C8	H33	1.092042
C8	H34	1.085891
C8	H32	1.091780
C9	C11	1.336948
C9	H35	1.084969
C11	C12	1.498904
C11	C13	1.498820
C12	H37	1.093224
C12	H38	1.089587
C12	H36	1.093836
C13	H39	1.088629
C13	H40	1.092870
C13	H41	1.093784
C14	H43	1.092050
C14	H42	1.093039
C14	C15	1.498961
C15	C17	1.388562
C15	C16	1.392595
C16	C18	1.384695
C16	H44	1.083842
C17	C19	1.389439
C17	H45	1.082888
C18	C20	1.391403
C19	H46	1.082248
C19	C20	1.384605
C20	H47	1.082766
C21	C23	1.387813
C21	C22	1.389857
C22	H48	1.083005
C22	C24	1.387466
C23	C25	1.387480
C23	H49	1.082925
C24	C26	1.388650
C24	H50	1.082427
C25	H51	1.082399
C25	C26	1.388064
C26	H52	1.082024

Solvation input


CPCM Dielectric	-0.02575723Eh
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	-1117.86524269	Eh
Nuclear Repulsion	2265.71188486	Eh
Electronic Energy	-3383.57712755	Eh
One Electron Energy	-6020.74659869	Eh
Two Electron Energy	2637.16947115	Eh
Potential Energy	-2230.66655276	Eh
Kinetic Energy	1112.80131007	Eh
Virial Ratio	2.00455062
Dispersion correction	-0.026171282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.25697	16.16340	0.90644
y	-10.63079	9.72015	-0.91064
z	4.82260	-5.21463	-0.39203
μ [Debye]			3.41451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86524269	Eh
Final Single Point Energy	-1117.89141397
CPCM Dielectric	-0.02575723	Eh
Nuclear Repulsion	2265.71188486	Eh
Dispersion correction	-0.026171282	Eh

Report data

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