Phenothrin_RS_CONF261_octanol

Title:	Phenothrin_RS_CONF261_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410169
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_CONF261_octanol
O	-1.274186	1.087371	-1.185637
O	-1.339410	1.032652	1.044225
O	3.847112	0.609527	-0.960230
C	-1.864262	-2.021464	0.699258
C	-3.205781	-1.378790	0.691590
C	-2.104604	-0.848781	-0.235743
C	-1.732658	-3.358543	0.007927
C	-0.953064	-1.893471	1.894276
C	-3.729818	-0.583276	1.826671
C	-1.540059	0.491291	-0.016059
C	-4.683230	0.342519	1.695347
C	-5.218398	1.095932	2.872698
C	-5.261840	0.692409	0.352323
C	-0.727293	2.403354	-1.136499
C	0.683511	2.429956	-0.617637
C	1.598951	1.470416	-1.034982
C	1.087547	3.435375	0.252869
C	2.901860	1.511656	-0.558406
C	2.400959	3.484321	0.696000
C	3.313883	2.517649	0.304257
C	3.539270	-0.717912	-1.069284
C	2.690437	-1.365365	-0.178317
C	4.166688	-1.423426	-2.087568
C	2.469664	-2.727591	-0.323073
C	3.943439	-2.786755	-2.213099
C	3.090243	-3.444283	-1.337610
H	-3.970085	-1.910858	0.129109
H	-2.217475	-1.109963	-1.281468
H	-1.981507	-4.170606	0.694402
H	-0.710384	-3.520611	-0.340822
H	-2.394416	-3.441403	-0.855327
H	-1.151345	-2.709103	2.592865
H	-1.063506	-0.961301	2.440472
H	0.092116	-1.974277	1.587488
H	-3.331758	-0.791807	2.815036
H	-5.055937	2.170843	2.754809
H	-4.751380	0.786011	3.807898
H	-6.298634	0.957602	2.971756
H	-5.979780	1.509564	0.422811
H	-5.781834	-0.156022	-0.099728
H	-4.487521	0.998241	-0.355617
H	-1.366355	3.066057	-0.548703
H	-0.759152	2.750162	-2.170055
H	1.297516	0.691927	-1.726229
H	0.374555	4.179005	0.586934
H	2.713898	4.270282	1.371090
H	4.335246	2.540037	0.662749
H	2.206548	-0.822340	0.624016
H	4.829176	-0.907054	-2.771269
H	1.809006	-3.231519	0.370942
H	4.437205	-3.334174	-3.005624
H	2.913541	-4.506716	-1.441236

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	1.339370
O1	C14	1.425945
O2	C10	1.207284
O3	C21	1.367024
O3	C18	1.367041
C4	C8	1.508221
C4	C6	1.518939
C4	C7	1.510973
C4	C5	1.487536
C5	H27	1.087953
C5	C6	1.534095
C5	C9	1.481846
C6	H28	1.083742
C6	C10	1.470634
C7	H29	1.092071
C7	H31	1.090870
C7	H30	1.092216
C8	H32	1.092061
C8	H33	1.086033
C8	H34	1.092268
C9	H35	1.085727
C9	C11	1.335416
C11	C12	1.496727
C11	C13	1.503638
C12	H36	1.093492
C12	H38	1.093553
C12	H37	1.090301
C13	H40	1.092968
C13	H41	1.092832
C13	H39	1.090022
C14	H43	1.090655
C14	C15	1.503427
C14	H42	1.092282
C15	C17	1.389926
C15	C16	1.390296
C16	C18	1.387947
C16	H44	1.083850
C17	H45	1.083025
C17	C19	1.387015
C18	C20	1.387794
C19	H46	1.082318
C19	C20	1.386127
C20	H47	1.082682
C21	C23	1.388634
C21	C22	1.390516
C22	H48	1.082942
C22	C24	1.387572
C23	H49	1.083041
C23	C25	1.387178
C24	H50	1.082621
C24	C26	1.388543
C25	C26	1.388080
C25	H51	1.082390
C26	H52	1.082001

Solvation input


CPCM Dielectric	-0.02676768Eh
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	2315.47770426	Eh
Electronic Energy	-3433.34259383	Eh
One Electron Energy	-6120.88427264	Eh
Two Electron Energy	2687.54167881	Eh
Potential Energy	-2230.66966093	Eh
Kinetic Energy	1112.80477136	Eh
Virial Ratio	2.00454718
Dispersion correction	-0.027024394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.90146	24.02742	-0.87404
y	-9.12059	8.63943	-0.48117
z	8.82263	-9.51562	-0.69298
μ [Debye]			3.08773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86488957	Eh
Final Single Point Energy	-1117.89191396
CPCM Dielectric	-0.02676768	Eh
Nuclear Repulsion	2315.47770426	Eh
Dispersion correction	-0.027024394	Eh

Report data

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