Phenothrin_RR_CONF39_octanol

Title:	Phenothrin_RR_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417382
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_CONF39_octanol
O	0.634396	-2.097872	-1.459318
O	0.174685	-2.718361	0.636343
O	2.798851	2.181942	0.422382
C	-2.793752	-2.615001	-0.359747
C	-2.471572	-1.340439	0.356029
C	-1.556806	-1.830554	-0.760211
C	-3.899000	-2.649003	-1.388643
C	-2.676888	-3.912803	0.403264
C	-3.244169	-0.098449	0.175419
C	-0.191706	-2.271209	-0.424391
C	-3.416054	0.875539	1.076979
C	-4.273301	2.064282	0.758040
C	-2.808957	0.901361	2.446365
C	2.019422	-2.384361	-1.250827
C	2.661618	-1.419430	-0.292748
C	2.414885	-0.055441	-0.419643
C	3.503134	-1.881474	0.710079
C	2.981820	0.832073	0.484228
C	4.094597	-0.980028	1.584506
C	3.829739	0.375270	1.486939
C	1.681680	2.732894	-0.143134
C	1.874795	3.850820	-0.942833
C	0.400076	2.258096	0.113021
C	0.777794	4.500831	-1.489689
C	-0.685413	2.908141	-0.455632
C	-0.505867	4.029967	-1.253710
H	-2.056456	-1.494072	1.346041
H	-1.639407	-1.306586	-1.705923
H	-4.873589	-2.742635	-0.905043
H	-3.773565	-3.511672	-2.046059
H	-3.925893	-1.763753	-2.022873
H	-2.370795	-4.730325	-0.252920
H	-3.651794	-4.175999	0.818981
H	-1.974162	-3.864809	1.231561
H	-3.728274	0.026936	-0.788488
H	-5.115919	2.136288	1.451720
H	-4.676447	2.023450	-0.253931
H	-3.713056	2.997630	0.862091
H	-2.253405	1.830819	2.596843
H	-2.127543	0.077048	2.647095
H	-3.585985	0.883306	3.215514
H	2.465168	-2.299825	-2.242400
H	2.155654	-3.414195	-0.913837
H	1.777239	0.305417	-1.217470
H	3.688914	-2.943091	0.815876
H	4.751363	-1.337846	2.366866
H	4.272834	1.078074	2.181415
H	2.878758	4.211760	-1.128728
H	0.239069	1.392884	0.744940
H	0.932503	5.374700	-2.109348
H	-1.681197	2.529172	-0.267390
H	-1.360911	4.531426	-1.687652

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	1.335501
O1	C14	1.429630
O2	C10	1.208033
O3	C18	1.363616
O3	C21	1.368001
C4	C8	1.510011
C4	C5	1.496878
C4	C6	1.518474
C4	C7	1.510416
C5	C9	1.473793
C5	H27	1.084458
C5	C6	1.524140
C6	H28	1.084314
C6	C10	1.473245
C7	H30	1.091846
C7	H31	1.089329
C7	H29	1.091998
C8	H32	1.092068
C8	H33	1.092032
C8	H34	1.087292
C9	C11	1.338285
C9	H35	1.085908
C11	C13	1.498149
C11	C12	1.499901
C12	H38	1.093544
C12	H37	1.090082
C12	H36	1.093792
C13	H39	1.093240
C13	H40	1.088168
C13	H41	1.093476
C14	C15	1.503803
C14	H43	1.092099
C14	H42	1.090437
C15	C17	1.388271
C15	C16	1.391922
C16	H44	1.083208
C16	C18	1.387833
C17	H45	1.082930
C17	C19	1.388184
C18	C20	1.390347
C19	H46	1.082341
C19	C20	1.384378
C20	H47	1.082850
C21	C23	1.390524
C21	C22	1.388010
C22	H48	1.082948
C22	C24	1.387435
C23	C25	1.387159
C23	H49	1.083437
C24	H50	1.082386
C24	C26	1.387510
C25	C26	1.388402
C25	H51	1.081960
C26	H52	1.082066

Solvation input


CPCM Dielectric	-0.02502115Eh
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	-1117.86945728	Eh
Nuclear Repulsion	2323.02496220	Eh
Electronic Energy	-3440.89441948	Eh
One Electron Energy	-6135.63313221	Eh
Two Electron Energy	2694.73871273	Eh
Potential Energy	-2230.67182142	Eh
Kinetic Energy	1112.80236414	Eh
Virial Ratio	2.00455345
Dispersion correction	-0.026885620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.52867	26.70975	-0.81892
y	-3.99189	4.13922	0.14733
z	2.46984	-3.31537	-0.84553
μ [Debye]			3.01528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86945728	Eh
Final Single Point Energy	-1117.8963429
CPCM Dielectric	-0.02502115	Eh
Nuclear Repulsion	2323.0249622	Eh
Dispersion correction	-0.026885620	Eh

Report data

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