Phenothrin_RS_CONF399_octanol

Title:	Phenothrin_RS_CONF399_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405968
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_CONF399_octanol
O	-1.875312	0.569105	-1.925556
O	-1.704533	-1.301646	-0.723326
O	3.453676	-0.277086	0.611945
C	-4.650479	-0.895112	0.112653
C	-4.040264	0.304600	0.777011
C	-3.739171	-0.013266	-0.697952
C	-6.113304	-0.781433	-0.252469
C	-4.270396	-2.296140	0.527389
C	-2.985131	0.215890	1.802460
C	-2.359900	-0.357087	-1.090560
C	-2.815490	1.042482	2.841407
C	-1.670619	0.842071	3.789532
C	-3.685229	2.218088	3.168070
C	-0.481448	0.508767	-2.222607
C	0.361327	0.832641	-1.018269
C	1.527640	0.116373	-0.785303
C	-0.012721	1.847595	-0.141110
C	2.325180	0.430847	0.308615
C	0.777698	2.132505	0.961302
C	1.954008	1.434040	1.190592
C	4.330473	-0.657977	-0.364221
C	4.989774	-1.864804	-0.171554
C	4.616676	0.134578	-1.469893
C	5.941355	-2.279580	-1.091081
C	5.562501	-0.300091	-2.387704
C	6.228670	-1.504236	-2.206142
H	-4.707980	1.152299	0.879999
H	-4.227303	0.656258	-1.397541
H	-6.362856	-1.455861	-1.074396
H	-6.381506	0.230062	-0.561560
H	-6.744803	-1.046371	0.597960
H	-4.955856	-2.635441	1.306719
H	-3.262403	-2.394480	0.917667
H	-4.367376	-2.985781	-0.313213
H	-2.266580	-0.589570	1.699634
H	-2.029058	0.628379	4.800500
H	-1.061352	1.746910	3.866520
H	-1.017695	0.024150	3.484671
H	-3.128396	3.151866	3.050177
H	-4.001339	2.181089	4.213584
H	-4.583135	2.291265	2.557942
H	-0.335036	1.256280	-3.003114
H	-0.209139	-0.462057	-2.641984
H	1.803320	-0.692750	-1.451820
H	-0.920456	2.413761	-0.307024
H	0.483939	2.917347	1.646351
H	2.575838	1.659730	2.047735
H	4.761262	-2.470427	0.696669
H	4.117696	1.083883	-1.618853
H	6.455391	-3.219361	-0.935054
H	5.783746	0.318277	-3.248231
H	6.967284	-1.833142	-2.925184

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	1.337862
O1	C14	1.426442
O2	C10	1.206880
O3	C21	1.366291
O3	C18	1.366266
C4	C8	1.509751
C4	C6	1.505063
C4	C7	1.511983
C4	C5	1.501014
C5	H27	1.083995
C5	C9	1.474015
C5	C6	1.538575
C6	C10	1.474701
C6	H28	1.084417
C7	H30	1.091142
C7	H29	1.092105
C7	H31	1.091885
C8	H33	1.085374
C8	H32	1.091941
C8	H34	1.091614
C9	H35	1.084276
C9	C11	1.338448
C11	C13	1.498401
C11	C12	1.499945
C12	H38	1.090066
C12	H36	1.093709
C12	H37	1.093557
C13	H39	1.093574
C13	H40	1.092883
C13	H41	1.088047
C14	C15	1.505189
C14	H42	1.090598
C14	H43	1.092030
C15	C17	1.392642
C15	C16	1.388380
C16	H44	1.083939
C16	C18	1.389828
C17	C19	1.386091
C17	H45	1.082615
C18	C20	1.386380
C19	C20	1.387131
C19	H46	1.082388
C20	H47	1.082729
C21	C23	1.390168
C21	C22	1.388607
C22	H48	1.082963
C22	C24	1.386750
C23	H49	1.082751
C23	C25	1.387768
C24	H50	1.082481
C24	C26	1.388189
C25	C26	1.388060
C25	H51	1.082513
C26	H52	1.082013

Solvation input


CPCM Dielectric	-0.02633601Eh
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	-1117.86634065	Eh
Nuclear Repulsion	2255.25273927	Eh
Electronic Energy	-3373.11907992	Eh
One Electron Energy	-6000.61773188	Eh
Two Electron Energy	2627.49865196	Eh
Potential Energy	-2230.66920318	Eh
Kinetic Energy	1112.80286253	Eh
Virial Ratio	2.00455020
Dispersion correction	-0.025717885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.32695	24.71667	-0.61028
y	1.85296	-0.74625	1.10671
z	11.58361	-12.06068	-0.47707
μ [Debye]			3.43363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86634065	Eh
Final Single Point Energy	-1117.89205854
CPCM Dielectric	-0.02633601	Eh
Nuclear Repulsion	2255.25273927	Eh
Dispersion correction	-0.025717885	Eh

Report data

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