Phenothrin_RS_CONF533_octanol

Title:	Phenothrin_RS_CONF533_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462276
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF533_octanol
O	-2.202553	1.382709	-1.553971
O	-2.305987	-0.782829	-1.017432
O	3.737776	0.330244	-1.512649
C	-5.223926	-0.194911	-0.096626
C	-4.366605	0.165794	1.067710
C	-4.043158	0.726483	-0.327540
C	-6.569680	0.488638	-0.183431
C	-5.254307	-1.598826	-0.647927
C	-3.472810	-0.799779	1.747133
C	-2.793065	0.321207	-0.987967
C	-2.589872	-0.479724	2.698216
C	-1.755037	-1.528225	3.367619
C	-2.348284	0.919646	3.175920
C	-0.944699	1.192310	-2.182991
C	0.203194	1.070991	-1.215397
C	1.441432	0.705599	-1.732073
C	0.084402	1.341466	0.142625
C	2.551859	0.625094	-0.905439
C	1.200264	1.240234	0.963143
C	2.441012	0.890271	0.455067
C	4.724704	-0.331877	-0.833394
C	6.015052	0.165967	-0.939580
C	4.468643	-1.495604	-0.118342
C	7.060380	-0.510604	-0.326517
C	5.521230	-2.154622	0.499664
C	6.818316	-1.667877	0.399987
H	-4.780137	0.931252	1.717003
H	-4.292049	1.771897	-0.468223
H	-6.912882	0.548004	-1.218347
H	-6.539817	1.503680	0.215360
H	-7.319113	-0.067510	0.383493
H	-6.007203	-2.182727	-0.114454
H	-4.311782	-2.132363	-0.572353
H	-5.539998	-1.585395	-1.701531
H	-3.564831	-1.844870	1.470615
H	-0.690341	-1.345596	3.197311
H	-1.985276	-2.531155	3.008099
H	-1.899900	-1.516638	4.451431
H	-1.278863	1.145883	3.178256
H	-2.686975	1.040849	4.209056
H	-2.845163	1.677806	2.573023
H	-0.806917	2.079028	-2.803640
H	-0.969412	0.330651	-2.854521
H	1.549427	0.486907	-2.788987
H	-0.861007	1.639777	0.576199
H	1.105068	1.450517	2.020920
H	3.300038	0.836077	1.111187
H	6.198914	1.072281	-1.503076
H	3.462640	-1.890240	-0.046325
H	8.067296	-0.123062	-0.413569
H	5.323399	-3.061044	1.057238
H	7.634560	-2.190175	0.881471

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	1.340094
O1	C14	1.419195
O2	C10	1.207066
O3	C21	1.368875
O3	C18	1.364566
C4	C5	1.490230
C4	C8	1.508586
C4	C6	1.515421
C4	C7	1.511896
C5	H27	1.085595
C5	C6	1.538087
C5	C9	1.480816
C6	C10	1.470763
C6	H28	1.083803
C7	H30	1.090980
C7	H29	1.091954
C7	H31	1.091949
C8	H34	1.091733
C8	H32	1.091964
C8	H33	1.085692
C9	C11	1.336628
C9	H35	1.084963
C11	C12	1.498134
C11	C13	1.498266
C12	H37	1.090015
C12	H38	1.093512
C12	H36	1.093588
C13	H40	1.093971
C13	H39	1.093092
C13	H41	1.088660
C14	H43	1.092712
C14	H42	1.091081
C14	C15	1.506192
C15	C17	1.389781
C15	C16	1.390575
C16	H44	1.084692
C16	C18	1.386670
C17	C19	1.388757
C17	H45	1.082023
C18	C20	1.390533
C19	C20	1.385666
C19	H46	1.082670
C20	H47	1.082292
C21	C22	1.387127
C21	C23	1.389650
C22	C24	1.387914
C22	H48	1.082930
C23	H49	1.083036
C23	C25	1.387147
C24	H50	1.082426
C24	C26	1.387690
C25	C26	1.388988
C25	H51	1.082417
C26	H52	1.082070

Solvation input


CPCM Dielectric	-0.02715894Eh
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	-1117.86672238	Eh
Nuclear Repulsion	2226.88839698	Eh
Electronic Energy	-3344.75511936	Eh
One Electron Energy	-5943.73088810	Eh
Two Electron Energy	2598.97576874	Eh
Potential Energy	-2230.65806289	Eh
Kinetic Energy	1112.79134051	Eh
Virial Ratio	2.00456095
Dispersion correction	-0.025390780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.93520	24.59175	-0.34345
y	-3.69664	4.43166	0.73501
z	14.63830	-13.92001	0.71829
μ [Debye]			2.75424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86672238	Eh
Final Single Point Energy	-1117.89211316
CPCM Dielectric	-0.02715894	Eh
Nuclear Repulsion	2226.88839698	Eh
Dispersion correction	-0.025390780	Eh

Report data

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