Phenothrin_RR_CONF270_octanol

Title:	Phenothrin_RR_CONF270_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461765
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_RR_CONF270_octanol
O	-0.015882	-2.168537	1.434682
O	-0.446611	-2.545019	-0.724225
O	1.829240	2.314615	0.076276
C	-2.830859	-0.584079	0.185643
C	-3.315491	-1.932832	-0.269656
C	-2.204467	-1.849564	0.747797
C	-3.669827	0.223633	1.145516
C	-2.071302	0.272153	-0.797940
C	-4.629165	-2.475612	0.131850
C	-0.827971	-2.232100	0.377354
C	-5.567655	-2.976460	-0.678576
C	-6.860158	-3.496339	-0.123369
C	-5.452794	-3.069745	-2.169518
C	1.375520	-2.391314	1.207645
C	2.005336	-1.297161	0.390546
C	1.670401	0.034173	0.618904
C	2.951206	-1.608180	-0.577389
C	2.261684	1.034244	-0.136519
C	3.552291	-0.595942	-1.313127
C	3.208437	0.730345	-1.108185
C	2.731635	3.340280	0.139009
C	2.340357	4.558020	-0.400706
C	3.965878	3.207158	0.764615
C	3.191345	5.650075	-0.311630
C	4.809986	4.305943	0.837389
C	4.430578	5.529530	0.302155
H	-2.981643	-2.200628	-1.266574
H	-2.464481	-2.058747	1.780433
H	-4.453598	0.763628	0.609809
H	-3.053843	0.963490	1.660704
H	-4.150908	-0.387978	1.907944
H	-1.504627	-0.306026	-1.526008
H	-1.374938	0.939507	-0.284576
H	-2.770430	0.898379	-1.356289
H	-4.844139	-2.460572	1.196756
H	-7.010946	-4.545048	-0.393849
H	-7.712986	-2.947819	-0.532881
H	-6.903917	-3.421036	0.963290
H	-4.505022	-2.708662	-2.563936
H	-6.248596	-2.494408	-2.650320
H	-5.579297	-4.103328	-2.502390
H	1.543336	-3.365866	0.744069
H	1.812563	-2.423261	2.206369
H	0.942801	0.304552	1.375254
H	3.212345	-2.642328	-0.765621
H	4.282881	-0.843083	-2.072410
H	3.663282	1.510742	-1.705249
H	1.374877	4.648403	-0.882841
H	4.270381	2.262854	1.198473
H	2.882435	6.598694	-0.731567
H	5.770858	4.201418	1.324796
H	5.094150	6.381836	0.365594

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	C14	1.427296
O1	C10	1.334718
O2	C10	1.206992
O3	C21	1.367567
O3	C18	1.368079
C4	C8	1.509137
C4	C5	1.503762
C4	C6	1.519815
C4	C7	1.509179
C5	H27	1.084903
C5	C6	1.508814
C5	C9	1.477009
C6	H28	1.085220
C6	C10	1.475908
C7	H29	1.092188
C7	H30	1.091899
C7	H31	1.089405
C8	H33	1.092624
C8	H32	1.088804
C8	H34	1.092105
C9	H35	1.086492
C9	C11	1.337312
C11	C13	1.498267
C11	C12	1.499698
C12	H37	1.093567
C12	H38	1.090144
C12	H36	1.093475
C13	H39	1.088218
C13	H41	1.093207
C13	H40	1.093382
C14	C15	1.503825
C14	H42	1.092161
C14	H43	1.090631
C15	C16	1.391682
C15	C17	1.388633
C16	H44	1.083777
C16	C18	1.385793
C17	H45	1.083091
C17	C19	1.388250
C18	C20	1.390263
C19	H46	1.082290
C19	C20	1.385379
C20	H47	1.082769
C21	C22	1.388266
C21	C23	1.390130
C22	H48	1.082947
C22	C24	1.387335
C23	C25	1.387495
C23	H49	1.082897
C24	C26	1.388150
C24	H50	1.082428
C25	C26	1.388377
C25	H51	1.082481
C26	H52	1.082025

Solvation input


CPCM Dielectric	-0.02642417Eh
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	-1117.87031427	Eh
Nuclear Repulsion	2202.17082044	Eh
Electronic Energy	-3320.04113471	Eh
One Electron Energy	-5894.21642106	Eh
Two Electron Energy	2574.17528634	Eh
Potential Energy	-2230.66953259	Eh
Kinetic Energy	1112.79921832	Eh
Virial Ratio	2.00455706
Dispersion correction	-0.024147197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.04886	29.25189	0.20303
y	-7.47739	7.79750	0.32010
z	-3.38219	4.00523	0.62303
μ [Debye]			1.85370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87031427	Eh
Final Single Point Energy	-1117.89446147
CPCM Dielectric	-0.02642417	Eh
Nuclear Repulsion	2202.17082044	Eh
Dispersion correction	-0.024147197	Eh

Report data

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