Phenothrin_RR_CONF21_octanol

Title:	Phenothrin_RR_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417434
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_CONF21_octanol
O	0.737514	-2.550582	-1.148217
O	0.227992	-2.252325	1.006454
O	2.785876	1.998065	-0.492774
C	-2.721828	-2.187661	-0.081439
C	-2.229183	-0.783201	0.081519
C	-1.394054	-1.776912	-0.695531
C	-3.832609	-2.451173	-1.067858
C	-2.770916	-3.086554	1.128307
C	-2.840021	0.362764	-0.635778
C	-0.093234	-2.210642	-0.156666
C	-3.718070	1.217985	-0.105205
C	-4.264984	2.362733	-0.901193
C	-4.219053	1.125181	1.303088
C	2.084445	-2.856591	-0.811715
C	2.861081	-1.652615	-0.349621
C	2.450822	-0.363400	-0.656758
C	4.035125	-1.841547	0.374603
C	3.189601	0.720973	-0.203082
C	4.784326	-0.751199	0.786701
C	4.359970	0.542686	0.513713
C	1.539854	2.403410	-0.101892
C	0.947641	3.412379	-0.851006
C	0.893444	1.880464	1.013103
C	-0.293182	3.905464	-0.475123
C	-0.351166	2.379663	1.371148
C	-0.949998	3.392333	0.634956
H	-1.843855	-0.563206	1.073511
H	-1.410141	-1.665434	-1.774477
H	-3.758320	-1.829512	-1.959872
H	-4.804498	-2.254306	-0.609936
H	-3.824360	-3.494277	-1.390046
H	-2.552801	-4.123201	0.862948
H	-3.775887	-3.064122	1.554884
H	-2.080212	-2.786590	1.913281
H	-2.540112	0.509591	-1.669665
H	-3.860474	2.392320	-1.912868
H	-4.040421	3.319256	-0.421033
H	-5.354532	2.305156	-0.974859
H	-3.801767	0.285863	1.857368
H	-5.307455	1.020871	1.317553
H	-3.994576	2.040331	1.858133
H	2.516418	-3.251995	-1.732180
H	2.131167	-3.651375	-0.063322
H	1.553987	-0.182893	-1.237327
H	4.361647	-2.845042	0.619936
H	5.696376	-0.906038	1.348354
H	4.926570	1.398846	0.857133
H	1.459601	3.808812	-1.719052
H	1.349064	1.098730	1.607390
H	-0.750738	4.691844	-1.061633
H	-0.852604	1.970902	2.239292
H	-1.919932	3.776293	0.922550

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	1.337488
O1	C14	1.421653
O2	C10	1.207382
O3	C21	1.367357
O3	C18	1.370357
C4	C5	1.497252
C4	C8	1.507947
C4	C6	1.519476
C4	C7	1.508740
C5	H27	1.086703
C5	C6	1.512848
C5	C9	1.483534
C6	H28	1.084809
C6	C10	1.473306
C7	H29	1.089803
C7	H30	1.092253
C7	H31	1.091760
C8	H33	1.091988
C8	H32	1.092074
C8	H34	1.087766
C9	C11	1.335620
C9	H35	1.086474
C11	C13	1.497627
C11	C12	1.497718
C12	H36	1.089950
C12	H37	1.093581
C12	H38	1.093552
C13	H39	1.088948
C13	H41	1.093602
C13	H40	1.093485
C14	H43	1.092683
C14	C15	1.505408
C14	H42	1.090963
C15	C16	1.387343
C15	C17	1.392327
C16	H44	1.083493
C16	C18	1.388338
C17	H45	1.083424
C17	C19	1.385635
C18	C20	1.383960
C19	H46	1.082250
C19	C20	1.388790
C20	H47	1.082582
C21	C23	1.390875
C21	C22	1.389211
C22	H48	1.082943
C22	C24	1.387106
C23	H49	1.082532
C23	C25	1.387966
C24	H50	1.082472
C24	C26	1.388159
C25	H51	1.082682
C25	C26	1.387832
C26	H52	1.082085

Solvation input


CPCM Dielectric	-0.02632182Eh
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	-1117.86867871	Eh
Nuclear Repulsion	2356.01147972	Eh
Electronic Energy	-3473.88015843	Eh
One Electron Energy	-6202.03207569	Eh
Two Electron Energy	2728.15191726	Eh
Potential Energy	-2230.68338602	Eh
Kinetic Energy	1112.81470730	Eh
Virial Ratio	2.00454161
Dispersion correction	-0.029143838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.19616	29.39768	-0.79848
y	-1.78359	1.41501	-0.36858
z	1.90989	-2.40135	-0.49146
μ [Debye]			2.56072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86867871	Eh
Final Single Point Energy	-1117.89782255
CPCM Dielectric	-0.02632182	Eh
Nuclear Repulsion	2356.01147972	Eh
Dispersion correction	-0.029143838	Eh

Report data

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