Phenothrin_RS_CONF240_octanol

Title:	Phenothrin_RS_CONF240_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410182
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_CONF240_octanol
O	-2.065310	2.302135	0.071256
O	-2.779664	0.825435	-1.439952
O	2.475086	0.176104	0.774234
C	-4.714952	-0.229604	0.732339
C	-3.410030	-0.878462	1.040286
C	-3.485674	0.648018	0.844304
C	-5.681986	-0.085005	1.885356
C	-5.418192	-0.457099	-0.582932
C	-2.675243	-1.738910	0.087276
C	-2.779259	1.234608	-0.304024
C	-1.423056	-2.163909	0.284021
C	-0.720779	-3.019557	-0.724136
C	-0.615238	-1.774950	1.489469
C	-1.170050	2.859603	-0.896586
C	-0.016859	1.934435	-1.170773
C	0.774508	1.502380	-0.112908
C	0.258158	1.487116	-2.457133
C	1.813125	0.610152	-0.336638
C	1.308817	0.607338	-2.673337
C	2.086533	0.149577	-1.619628
C	3.783544	-0.214394	0.729755
C	4.130173	-1.314906	1.501402
C	4.751039	0.485263	0.018370
C	5.456998	-1.713689	1.567297
C	6.072306	0.065906	0.082989
C	6.433006	-1.029398	0.856424
H	-3.261149	-1.135848	2.085435
H	-3.407664	1.230088	1.755251
H	-6.349642	0.765451	1.733212
H	-5.166449	0.063092	2.835542
H	-6.300414	-0.979952	1.981250
H	-6.043215	-1.349702	-0.509409
H	-4.753326	-0.590525	-1.430600
H	-6.076963	0.383066	-0.811144
H	-3.186436	-2.041317	-0.820567
H	-0.412869	-3.974096	-0.288697
H	0.194024	-2.531677	-1.073440
H	-1.342492	-3.228787	-1.594896
H	-1.201689	-1.783326	2.409260
H	-0.212987	-0.764524	1.382973
H	0.233515	-2.444071	1.634903
H	-0.823732	3.788410	-0.443134
H	-1.697578	3.115062	-1.817652
H	0.580958	1.845007	0.897269
H	-0.355865	1.812932	-3.287242
H	1.514356	0.250145	-3.674149
H	2.882024	-0.560364	-1.805669
H	3.364879	-1.847609	2.052339
H	4.488209	1.352536	-0.574325
H	5.724567	-2.568973	2.174245
H	6.826041	0.610668	-0.470955
H	7.466771	-1.344798	0.906434

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	1.337973
O1	C14	1.431426
O2	C10	1.207375
O3	C18	1.364048
O3	C21	1.366210
C4	C6	1.514556
C4	C7	1.511791
C4	C5	1.489520
C4	C8	1.508721
C5	C9	1.479362
C5	H27	1.086623
C5	C6	1.540867
C6	H28	1.083843
C6	C10	1.470295
C7	H30	1.091130
C7	H29	1.091873
C7	H31	1.092053
C8	H33	1.085537
C8	H32	1.092154
C8	H34	1.091759
C9	C11	1.336901
C9	H35	1.084872
C11	C13	1.502320
C11	C12	1.497233
C12	H36	1.093417
C12	H38	1.090196
C12	H37	1.094031
C13	H39	1.090876
C13	H40	1.092752
C13	H41	1.090530
C14	H43	1.091745
C14	H42	1.090063
C14	C15	1.503650
C15	C17	1.389407
C15	C16	1.389968
C16	C18	1.387390
C16	H44	1.084118
C17	C19	1.387313
C17	H45	1.082710
C18	C20	1.390304
C19	C20	1.387332
C19	H46	1.082339
C20	H47	1.082328
C21	C22	1.388062
C21	C23	1.389833
C22	C24	1.387024
C22	H48	1.083042
C23	H49	1.082834
C23	C25	1.387726
C24	H50	1.082354
C24	C26	1.387871
C25	C26	1.388523
C25	H51	1.082468
C26	H52	1.081965

Solvation input


CPCM Dielectric	-0.02576012Eh
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	-1117.86488957	Eh
Nuclear Repulsion	2308.54266532	Eh
Electronic Energy	-3426.40755489	Eh
One Electron Energy	-6107.35872039	Eh
Two Electron Energy	2680.95116550	Eh
Potential Energy	-2230.67734854	Eh
Kinetic Energy	1112.81245897	Eh
Virial Ratio	2.00454024
Dispersion correction	-0.027579756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.40454	17.01547	0.61094
y	-11.44759	11.57334	0.12576
z	3.26975	-2.75576	0.51399
μ [Debye]			2.05437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86488957	Eh
Final Single Point Energy	-1117.89246932
CPCM Dielectric	-0.02576012	Eh
Nuclear Repulsion	2308.54266532	Eh
Dispersion correction	-0.027579756	Eh

Report data

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