Phenothrin_RS_CONF1177_octanol

Title:	Phenothrin_RS_CONF1177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406078
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_CONF1177_octanol
O	-1.136800	0.807338	-0.409403
O	-2.766109	-0.366139	-1.382428
O	3.912645	1.639521	0.431260
C	-4.278864	0.368296	1.287852
C	-3.799385	-1.041214	1.392864
C	-2.823320	0.060642	0.977675
C	-4.505570	1.115569	2.580834
C	-5.228831	0.793493	0.195777
C	-4.251376	-2.113913	0.478631
C	-2.280227	0.121182	-0.388849
C	-3.872150	-3.393825	0.544389
C	-4.452928	-4.418625	-0.382653
C	-2.860561	-3.925350	1.513354
C	-0.468944	0.949299	-1.669434
C	0.754002	1.781154	-1.426282
C	1.781914	1.280236	-0.632455
C	0.860389	3.056421	-1.968104
C	2.905765	2.056970	-0.393379
C	1.990854	3.824149	-1.723103
C	3.019913	3.329041	-0.939376
C	4.402121	0.366293	0.341324
C	4.569785	-0.284798	-0.875134
C	4.793101	-0.239623	1.527760
C	5.131602	-1.553827	-0.891308
C	5.362561	-1.504117	1.494244
C	5.530743	-2.169335	0.287619
H	-3.607787	-1.373305	2.408400
H	-2.120030	0.371783	1.741605
H	-4.367762	2.190043	2.443583
H	-3.821908	0.789751	3.365951
H	-5.523869	0.955490	2.941698
H	-5.128792	1.863817	0.004784
H	-6.258610	0.614129	0.511495
H	-5.083540	0.280111	-0.750802
H	-4.984554	-1.846382	-0.274415
H	-3.673698	-4.887152	-0.989995
H	-5.193605	-3.991029	-1.058577
H	-4.934352	-5.226229	0.175983
H	-2.367403	-3.151166	2.098947
H	-2.082269	-4.482026	0.984238
H	-3.320625	-4.631415	2.210723
H	-1.124815	1.433099	-2.396052
H	-0.201525	-0.036028	-2.059125
H	1.699169	0.289149	-0.200511
H	0.058905	3.451734	-2.579800
H	2.073251	4.816206	-2.147713
H	3.904430	3.922890	-0.745908
H	4.276392	0.187801	-1.804366
H	4.657531	0.280340	2.468034
H	5.263631	-2.059747	-1.839197
H	5.670415	-1.971832	2.420673
H	5.971659	-3.157169	0.265039

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	1.433130
O1	C10	1.333663
O2	C10	1.208620
O3	C21	1.367035
O3	C18	1.366785
C4	C7	1.510502
C4	C6	1.519694
C4	C8	1.508595
C4	C5	1.492530
C5	H27	1.085499
C5	C9	1.480135
C5	C6	1.529435
C6	C10	1.471735
C6	H28	1.083981
C7	H29	1.091936
C7	H31	1.092145
C7	H30	1.090853
C8	H34	1.086592
C8	H32	1.091824
C8	H33	1.091922
C9	C11	1.336530
C9	H35	1.084528
C11	C13	1.498240
C11	C12	1.498975
C12	H36	1.093426
C12	H37	1.090098
C12	H38	1.093649
C13	H39	1.088800
C13	H40	1.093431
C13	H41	1.093851
C14	C15	1.498900
C14	H42	1.091880
C14	H43	1.092813
C15	C16	1.392007
C15	C17	1.389674
C16	C18	1.386908
C16	H44	1.084286
C17	C19	1.388302
C17	H45	1.082969
C18	C20	1.388995
C19	H46	1.082248
C19	C20	1.385035
C20	H47	1.082800
C21	C23	1.388391
C21	C22	1.389892
C22	C24	1.387925
C22	H48	1.083006
C23	C25	1.387211
C23	H49	1.082985
C24	H50	1.082534
C24	C26	1.388536
C25	H51	1.082498
C25	C26	1.388072
C26	H52	1.082004

Solvation input


CPCM Dielectric	-0.02641542Eh
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	-1117.86777785	Eh
Nuclear Repulsion	2174.20404562	Eh
Electronic Energy	-3292.07182348	Eh
One Electron Energy	-5838.07908805	Eh
Two Electron Energy	2546.00726457	Eh
Potential Energy	-2230.66811066	Eh
Kinetic Energy	1112.80033281	Eh
Virial Ratio	2.00455378
Dispersion correction	-0.022388213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.14817	28.36344	0.21527
y	-14.33609	14.32477	-0.01132
z	6.62615	-6.15308	0.47306
μ [Debye]			1.32138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86777785	Eh
Final Single Point Energy	-1117.89016607
CPCM Dielectric	-0.02641542	Eh
Nuclear Repulsion	2174.20404562	Eh
Dispersion correction	-0.022388213	Eh

Report data

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