Phenothrin_RS_CONF4_octanol

Title:	Phenothrin_RS_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462254
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_CONF4_octanol
O	-1.479758	2.109332	0.932789
O	-2.178124	1.221564	-0.987793
O	3.344108	0.977476	-0.403756
C	-3.552067	-0.944109	0.777207
C	-2.148792	-1.457107	0.675633
C	-2.404454	-0.001881	1.074799
C	-4.351104	-1.369658	1.986294
C	-4.396818	-0.803465	-0.464518
C	-1.517190	-1.829253	-0.607790
C	-2.031828	1.131032	0.207850
C	-1.019508	-3.034499	-0.906939
C	-0.369033	-3.282457	-2.234460
C	-1.050076	-4.226136	0.000280
C	-0.977971	3.243047	0.225209
C	0.228155	2.906669	-0.607474
C	1.220523	2.082947	-0.086341
C	0.365811	3.431561	-1.886100
C	2.326591	1.764276	-0.861898
C	1.494720	3.136189	-2.637343
C	2.473135	2.291729	-2.138826
C	3.101942	-0.055755	0.459900
C	4.033438	-0.262225	1.468152
C	2.014945	-0.910117	0.315109
C	3.874804	-1.331844	2.338211
C	1.861322	-1.964813	1.202770
C	2.785286	-2.182529	2.215875
H	-1.827593	-2.050317	1.525194
H	-2.240482	0.200933	2.126756
H	-5.128256	-0.638727	2.219343
H	-3.724386	-1.481786	2.872022
H	-4.841373	-2.328357	1.804541
H	-5.139279	-0.012322	-0.343509
H	-4.939274	-1.735812	-0.633646
H	-3.830716	-0.592058	-1.366565
H	-1.456380	-1.064387	-1.372940
H	-0.402104	-2.406532	-2.882056
H	-0.848684	-4.111140	-2.762247
H	0.679854	-3.564978	-2.106565
H	-1.446074	-4.017685	0.992316
H	-0.050806	-4.652510	0.119125
H	-1.667696	-5.016536	-0.435564
H	-0.717736	3.957530	1.006604
H	-1.759344	3.695717	-0.388643
H	1.126096	1.688801	0.918356
H	-0.409853	4.065873	-2.297142
H	1.603352	3.547279	-3.632687
H	3.344326	2.041264	-2.731130
H	4.877724	0.408750	1.566114
H	1.291346	-0.763898	-0.477557
H	4.604662	-1.492147	3.121117
H	1.010084	-2.623437	1.092105
H	2.657636	-3.010550	2.900632

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	1.427505
O1	C10	1.336933
O2	C10	1.207957
O3	C21	1.368252
O3	C18	1.365390
C4	C6	1.514388
C4	C8	1.508398
C4	C5	1.497553
C4	C7	1.510445
C5	H27	1.084814
C5	C9	1.478035
C5	C6	1.530483
C6	H28	1.083805
C6	C10	1.474430
C7	H30	1.090808
C7	H31	1.092017
C7	H29	1.092034
C8	H34	1.085750
C8	H32	1.091695
C8	H33	1.091849
C9	H35	1.083592
C9	C11	1.337832
C11	C13	1.497992
C11	C12	1.498971
C12	H38	1.093773
C12	H36	1.089825
C12	H37	1.093316
C13	H39	1.088302
C13	H41	1.093685
C13	H40	1.092913
C14	H42	1.090315
C14	H43	1.091910
C14	C15	1.503746
C15	C16	1.391004
C15	C17	1.389009
C16	H44	1.083367
C16	C18	1.387958
C17	H45	1.083034
C17	C19	1.387821
C18	C20	1.389326
C19	H46	1.082361
C19	C20	1.385254
C20	H47	1.082834
C21	C22	1.388123
C21	C23	1.390130
C22	H48	1.082877
C22	C24	1.387895
C23	H49	1.083187
C23	C25	1.387056
C24	C26	1.387689
C24	H50	1.082281
C25	H51	1.081960
C25	C26	1.388341
C26	H52	1.082038

Solvation input


CPCM Dielectric	-0.02421372Eh
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	-1117.86675781	Eh
Nuclear Repulsion	2354.12134805	Eh
Electronic Energy	-3471.98810586	Eh
One Electron Energy	-6198.06237329	Eh
Two Electron Energy	2726.07426743	Eh
Potential Energy	-2230.67605008	Eh
Kinetic Energy	1112.80929227	Eh
Virial Ratio	2.00454477
Dispersion correction	-0.028090600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.99148	17.58307	-0.40841
y	-20.72662	20.23175	-0.49487
z	0.79698	0.27322	1.07020
μ [Debye]			3.17168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86675781	Eh
Final Single Point Energy	-1117.89484841
CPCM Dielectric	-0.02421372	Eh
Nuclear Repulsion	2354.12134805	Eh
Dispersion correction	-0.028090600	Eh

Report data

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