Phenothrin_RS_CONF288_octanol

Title:	Phenothrin_RS_CONF288_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406015
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_CONF288_octanol
O	-1.490508	2.411761	0.417648
O	-0.636089	0.412488	0.913259
O	3.632899	0.750273	-1.883423
C	-3.437752	-0.482707	-0.258513
C	-3.559110	-0.592629	1.231450
C	-3.009404	0.687623	0.612968
C	-4.708449	-0.264255	-1.044094
C	-2.416439	-1.299991	-1.009252
C	-2.749592	-1.522237	2.043225
C	-1.597649	1.105810	0.680556
C	-3.207963	-2.311252	3.022241
C	-2.271146	-3.217077	3.765230
C	-4.631097	-2.390314	3.485549
C	-0.171551	2.954010	0.302719
C	0.530327	2.446407	-0.925856
C	1.766982	1.827822	-0.815580
C	-0.061601	2.585722	-2.179465
C	2.399838	1.339938	-1.952110
C	0.584066	2.104675	-3.306931
C	1.814933	1.470843	-3.200876
C	3.865413	-0.237950	-0.968257
C	2.876919	-1.114915	-0.535572
C	5.171274	-0.366413	-0.512396
C	3.208433	-2.115186	0.367931
C	5.487907	-1.377016	0.382634
C	4.509155	-2.253215	0.832141
H	-4.569211	-0.442460	1.596006
H	-3.700484	1.522785	0.612225
H	-4.504882	0.260794	-1.979901
H	-5.438061	0.323314	-0.485193
H	-5.174463	-1.219631	-1.294998
H	-2.115578	-0.789751	-1.926799
H	-2.858115	-2.256245	-1.296888
H	-1.514510	-1.519933	-0.444239
H	-1.692050	-1.580204	1.820009
H	-1.240017	-3.112526	3.427179
H	-2.559402	-4.265289	3.646528
H	-2.295074	-3.012283	4.839230
H	-4.975681	-3.427639	3.480640
H	-5.329405	-1.812864	2.883118
H	-4.720098	-2.044167	4.519076
H	0.412146	2.751720	1.202924
H	-0.326302	4.031288	0.243123
H	2.228171	1.716600	0.158971
H	-1.025385	3.070152	-2.277678
H	0.124134	2.213592	-4.280604
H	2.316995	1.083723	-4.078619
H	1.857094	-1.028419	-0.889526
H	5.932278	0.321613	-0.859372
H	2.436583	-2.795130	0.705309
H	6.506452	-1.470998	0.736948
H	4.757818	-3.036798	1.535577

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	1.336453
O1	C14	1.430696
O2	C10	1.208074
O3	C18	1.368526
O3	C21	1.366812
C4	C8	1.508192
C4	C7	1.509811
C4	C5	1.498933
C4	C6	1.520735
C5	C6	1.524382
C5	H27	1.084323
C5	C9	1.475964
C6	C10	1.473941
C6	H28	1.084015
C7	H29	1.092177
C7	H30	1.090844
C7	H31	1.092184
C8	H32	1.092133
C8	H34	1.086780
C8	H33	1.091895
C9	H35	1.082396
C9	C11	1.338328
C11	C13	1.498738
C11	C12	1.500059
C12	H36	1.090154
C12	H37	1.093586
C12	H38	1.093613
C13	H41	1.093580
C13	H39	1.093072
C13	H40	1.088120
C14	C15	1.503227
C14	H42	1.091784
C14	H43	1.089967
C15	C16	1.387128
C15	C17	1.393314
C16	H44	1.083889
C16	C18	1.389330
C17	H45	1.083143
C17	C19	1.385450
C18	C20	1.385159
C19	C20	1.388533
C19	H46	1.082331
C20	H47	1.082756
C21	C23	1.389095
C21	C22	1.390469
C22	H48	1.082963
C22	C24	1.388078
C23	C25	1.386598
C23	H49	1.083005
C24	C26	1.387956
C24	H50	1.082543
C25	C26	1.388430
C25	H51	1.082499
C26	H52	1.081969

Solvation input


CPCM Dielectric	-0.02480586Eh
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	-1117.86669470	Eh
Nuclear Repulsion	2263.10097196	Eh
Electronic Energy	-3380.96766666	Eh
One Electron Energy	-6016.34752711	Eh
Two Electron Energy	2635.37986045	Eh
Potential Energy	-2230.67017849	Eh
Kinetic Energy	1112.80348379	Eh
Virial Ratio	2.00454996
Dispersion correction	-0.024688673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.82607	24.47972	-1.34635
y	-15.74008	15.98936	0.24928
z	10.65484	-10.63403	0.02081
μ [Debye]			3.48072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8666947	Eh
Final Single Point Energy	-1117.89138337
CPCM Dielectric	-0.02480586	Eh
Nuclear Repulsion	2263.10097196	Eh
Dispersion correction	-0.024688673	Eh

Report data

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