Phenothrin_RS_CONF20_octanol

Title:	Phenothrin_RS_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406052
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_CONF20_octanol
O	-2.011087	1.290018	-0.588028
O	-1.643665	1.825127	1.541698
O	3.018659	0.815097	-0.501435
C	-3.449837	-1.203253	0.420452
C	-2.022491	-1.630153	0.269339
C	-2.364608	-0.366404	1.070641
C	-4.295298	-1.988790	1.396576
C	-4.250213	-0.710112	-0.760866
C	-1.299061	-1.608989	-1.014836
C	-1.975942	1.009641	0.712115
C	-0.369114	-2.487286	-1.409987
C	0.286564	-2.339493	-2.750765
C	0.101817	-3.672195	-0.624472
C	-1.545912	2.569803	-1.008132
C	-0.070007	2.755825	-0.784821
C	0.795479	1.669772	-0.784989
C	0.437706	4.037093	-0.593578
C	2.144857	1.868449	-0.530471
C	1.796323	4.225991	-0.393094
C	2.659353	3.140945	-0.340728
C	2.788355	-0.252702	0.318090
C	1.931153	-0.217511	1.412937
C	3.510723	-1.405851	0.029650
C	1.804721	-1.347396	2.210794
C	3.381749	-2.519697	0.843936
C	2.526794	-2.499677	1.938183
H	-1.732217	-2.438353	0.931164
H	-2.285361	-0.500344	2.143373
H	-5.115048	-1.378815	1.782446
H	-3.714167	-2.341166	2.249936
H	-4.732710	-2.862902	0.909660
H	-4.993624	0.023561	-0.443050
H	-4.791347	-1.550429	-1.200444
H	-3.660506	-0.260275	-1.553845
H	-1.553292	-0.823348	-1.714830
H	1.363227	-2.180523	-2.641360
H	-0.118718	-1.502511	-3.319610
H	0.168590	-3.245025	-3.352245
H	1.192779	-3.699924	-0.588569
H	-0.212313	-4.598620	-1.114087
H	-0.262947	-3.703585	0.400055
H	-2.110723	3.366806	-0.519520
H	-1.780638	2.608141	-2.072500
H	0.427723	0.664006	-0.956078
H	-0.232095	4.888483	-0.589960
H	2.185784	5.224867	-0.245347
H	3.716201	3.278678	-0.150362
H	1.363442	0.670299	1.659216
H	4.176487	-1.422696	-0.824510
H	1.135086	-1.314263	3.060808
H	3.950475	-3.411670	0.614051
H	2.422929	-3.372983	2.568431

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	1.425035
O1	C10	1.330495
O2	C10	1.209807
O3	C18	1.368913
O3	C21	1.365597
C4	C7	1.511519
C4	C5	1.497463
C4	C6	1.516834
C4	C8	1.509736
C5	C9	1.474077
C5	H27	1.084186
C5	C6	1.534989
C6	H28	1.083962
C6	C10	1.474144
C7	H30	1.090920
C7	H29	1.092225
C7	H31	1.092011
C8	H34	1.085782
C8	H32	1.091761
C8	H33	1.091873
C9	H35	1.082523
C9	C11	1.338787
C11	C12	1.499814
C11	C13	1.497604
C12	H38	1.093473
C12	H36	1.093821
C12	H37	1.090127
C13	H39	1.091905
C13	H41	1.087977
C13	H40	1.093921
C14	C15	1.504250
C14	H42	1.092230
C14	H43	1.090617
C15	C16	1.388732
C15	C17	1.391400
C16	H44	1.084473
C16	C18	1.387470
C17	C19	1.386260
C17	H45	1.083287
C18	C20	1.385624
C19	C20	1.387403
C19	H46	1.082249
C20	H47	1.082653
C21	C22	1.390943
C21	C23	1.390959
C22	H48	1.082199
C22	C24	1.388957
C23	C25	1.385767
C23	H49	1.083104
C24	H50	1.082605
C24	C26	1.386888
C25	C26	1.388786
C25	H51	1.082549
C26	H52	1.081972

Solvation input


CPCM Dielectric	-0.02617926Eh
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	-1117.86416261	Eh
Nuclear Repulsion	2405.00123162	Eh
Electronic Energy	-3522.86539423	Eh
One Electron Energy	-6299.74451909	Eh
Two Electron Energy	2776.87912486	Eh
Potential Energy	-2230.67263284	Eh
Kinetic Energy	1112.80847024	Eh
Virial Ratio	2.00454318
Dispersion correction	-0.030732863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.59875	13.81560	-0.78315
y	-19.09323	18.27105	-0.82218
z	-4.49553	3.73327	-0.76227
μ [Debye]			3.47619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86416261	Eh
Final Single Point Energy	-1117.89489547
CPCM Dielectric	-0.02617926	Eh
Nuclear Repulsion	2405.00123162	Eh
Dispersion correction	-0.030732863	Eh

Report data

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