Phenothrin_RS_CONF500_octanol

Title:	Phenothrin_RS_CONF500_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462268
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_CONF500_octanol
O	-1.220308	1.996886	0.653599
O	-1.167622	-0.222692	0.859278
O	3.288839	-0.816965	-1.943040
C	-4.133016	0.040237	-0.165233
C	-4.237713	-0.068199	1.324624
C	-3.269867	0.938951	0.705202
C	-5.260971	0.743828	-0.881984
C	-3.522819	-1.070959	-0.982732
C	-3.799689	-1.252491	2.088417
C	-1.804218	0.798345	0.755174
C	-4.446201	-1.800273	3.124733
C	-3.886493	-3.009272	3.814404
C	-5.734440	-1.304545	3.708413
C	0.206790	2.029217	0.602986
C	0.742678	1.505857	-0.700743
C	1.779801	0.583810	-0.701483
C	0.215425	1.950840	-1.911290
C	2.297083	0.125774	-1.907455
C	0.724882	1.469227	-3.106205
C	1.773826	0.559717	-3.114303
C	4.420858	-0.636718	-1.197951
C	5.024807	-1.776877	-0.684606
C	4.989158	0.615779	-0.996385
C	6.206278	-1.660899	0.032878
C	6.166314	0.716263	-0.268214
C	6.780148	-0.415605	0.250220
H	-5.104734	0.435234	1.737242
H	-3.600445	1.969918	0.755740
H	-6.062867	0.041174	-1.118026
H	-4.916098	1.181304	-1.821322
H	-5.689906	1.545743	-0.279497
H	-2.755983	-1.640608	-0.465272
H	-3.077819	-0.673835	-1.897425
H	-4.304356	-1.773621	-1.278696
H	-2.876864	-1.726383	1.779011
H	-4.582038	-3.851388	3.761970
H	-3.721662	-2.813192	4.877655
H	-2.938212	-3.329316	3.382549
H	-5.584396	-0.960668	4.735700
H	-6.465666	-2.115338	3.761393
H	-6.192338	-0.489178	3.151937
H	0.638703	1.490867	1.449036
H	0.458458	3.083656	0.720808
H	2.177220	0.217873	0.238491
H	-0.592865	2.671638	-1.924797
H	0.312411	1.812644	-4.045985
H	2.179245	0.188926	-4.047210
H	4.572769	-2.746906	-0.850582
H	4.529998	1.507568	-1.404285
H	6.674823	-2.552199	0.430121
H	6.607847	1.692351	-0.112739
H	7.698710	-0.328144	0.815325

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	1.337075
O1	C14	1.428361
O2	C10	1.207729
O3	C21	1.367155
O3	C18	1.368796
C4	C6	1.519990
C4	C7	1.510316
C4	C5	1.497462
C4	C8	1.508443
C5	C6	1.527992
C5	H27	1.084170
C5	C9	1.475734
C6	H28	1.083849
C6	C10	1.473226
C7	H30	1.092098
C7	H31	1.090891
C7	H29	1.092005
C8	H33	1.091969
C8	H32	1.086417
C8	H34	1.091846
C9	C11	1.338654
C9	H35	1.082549
C11	C12	1.500199
C11	C13	1.498662
C12	H38	1.090029
C12	H36	1.093477
C12	H37	1.093672
C13	H39	1.093656
C13	H40	1.093107
C13	H41	1.088191
C14	C15	1.503593
C14	H42	1.091865
C14	H43	1.090440
C15	C16	1.387730
C15	C17	1.393352
C16	C18	1.389873
C16	H44	1.084160
C17	C19	1.385395
C17	H45	1.083081
C18	C20	1.385131
C19	H46	1.082245
C19	C20	1.388365
C20	H47	1.082666
C21	C22	1.388611
C21	C23	1.390087
C22	C24	1.387122
C22	H48	1.082979
C23	H49	1.082819
C23	C25	1.387813
C24	H50	1.082475
C24	C26	1.388280
C25	H51	1.082530
C25	C26	1.388053
C26	H52	1.082012

Solvation input


CPCM Dielectric	-0.02583676Eh
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	-1117.86742995	Eh
Nuclear Repulsion	2193.34594379	Eh
Electronic Energy	-3311.21337374	Eh
One Electron Energy	-5876.82322785	Eh
Two Electron Energy	2565.60985411	Eh
Potential Energy	-2230.66626050	Eh
Kinetic Energy	1112.79883055	Eh
Virial Ratio	2.00455482
Dispersion correction	-0.023345774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.33121	29.66362	-0.66759
y	-6.50061	7.67253	1.17192
z	11.37012	-11.17766	0.19245
μ [Debye]			3.46293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86742995	Eh
Final Single Point Energy	-1117.89077572
CPCM Dielectric	-0.02583676	Eh
Nuclear Repulsion	2193.34594379	Eh
Dispersion correction	-0.023345774	Eh

Report data

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