Phenothrin_RR_CONF202_octanol

Title:	Phenothrin_RR_CONF202_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410624
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_RR_CONF202_octanol
O	0.010191	-1.852166	-1.755733
O	-0.816889	-0.008923	-0.801411
O	3.978399	1.830418	0.702037
C	-2.406987	-2.263848	0.754819
C	-3.313204	-1.478076	-0.145648
C	-2.046717	-2.060750	-0.711406
C	-2.811015	-3.663562	1.145059
C	-1.643988	-1.543124	1.838584
C	-4.625699	-2.009421	-0.595940
C	-0.922057	-1.180188	-1.077459
C	-5.786242	-1.792335	0.028082
C	-7.071080	-2.354750	-0.498223
C	-5.908374	-0.986218	1.284258
C	1.226654	-1.165704	-2.052147
C	2.026690	-0.882961	-0.810745
C	2.619028	0.361569	-0.647439
C	2.186445	-1.859837	0.168563
C	3.350976	0.634576	0.501670
C	2.927660	-1.578605	1.305677
C	3.507940	-0.331452	1.484593
C	3.398709	3.004991	0.307734
C	4.252435	3.993915	-0.162993
C	2.033934	3.245839	0.423393
C	3.736769	5.231308	-0.520321
C	1.531231	4.483503	0.046997
C	2.374780	5.480775	-0.424104
H	-3.276802	-0.404204	0.017186
H	-2.146509	-2.947494	-1.328872
H	-3.490690	-3.639311	1.999808
H	-1.937481	-4.250674	1.435363
H	-3.315414	-4.196649	0.339835
H	-1.456849	-0.495662	1.610618
H	-0.681674	-2.022722	2.031173
H	-2.213952	-1.574319	2.769571
H	-4.628641	-2.617357	-1.496509
H	-7.789151	-1.560420	-0.719536
H	-7.548002	-3.003691	0.241221
H	-6.923097	-2.935228	-1.409114
H	-6.553055	-0.116837	1.127992
H	-4.951487	-0.628336	1.661278
H	-6.377361	-1.576414	2.076144
H	1.028180	-0.246559	-2.607195
H	1.767020	-1.841624	-2.715249
H	2.495884	1.116762	-1.414964
H	1.730951	-2.835502	0.053379
H	3.051106	-2.335963	2.069098
H	4.079723	-0.109168	2.376818
H	5.314004	3.794898	-0.243287
H	1.362534	2.484738	0.801762
H	4.406462	5.999196	-0.886466
H	0.468301	4.668645	0.135922
H	1.973782	6.443560	-0.712718

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	1.427891
O1	C10	1.334427
O2	C10	1.207942
O3	C21	1.367895
O3	C18	1.365227
C4	C7	1.508219
C4	C6	1.523437
C4	C5	1.499836
C4	C8	1.508694
C5	H27	1.086757
C5	C9	1.485844
C5	C6	1.504520
C6	H28	1.085144
C6	C10	1.474532
C7	H29	1.092310
C7	H31	1.089489
C7	H30	1.091805
C8	H34	1.092048
C8	H32	1.088194
C8	H33	1.092315
C9	C11	1.335436
C9	H35	1.086563
C11	C13	1.497571
C11	C12	1.498037
C12	H37	1.093324
C12	H38	1.090218
C12	H36	1.093419
C13	H40	1.088970
C13	H41	1.093327
C13	H39	1.093552
C14	H43	1.090214
C14	H42	1.091924
C14	C15	1.503689
C15	C17	1.392427
C15	C16	1.387944
C16	H44	1.083778
C16	C18	1.389508
C17	C19	1.386189
C17	H45	1.082896
C18	C20	1.387078
C19	H46	1.082424
C19	C20	1.387129
C20	H47	1.082779
C21	C23	1.390682
C21	C22	1.388669
C22	H48	1.083044
C22	C24	1.387349
C23	C25	1.387875
C23	H49	1.083151
C24	C26	1.387986
C24	H50	1.082683
C25	H51	1.082592
C25	C26	1.388547
C26	H52	1.082152

Solvation input


CPCM Dielectric	-0.02470367Eh
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	-1117.86909463	Eh
Nuclear Repulsion	2220.14841845	Eh
Electronic Energy	-3338.01751308	Eh
One Electron Energy	-5930.15856709	Eh
Two Electron Energy	2592.14105401	Eh
Potential Energy	-2230.67670206	Eh
Kinetic Energy	1112.80760744	Eh
Virial Ratio	2.00454839
Dispersion correction	-0.024981969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.25811	32.58512	-0.67299
y	-13.91408	12.97567	-0.93841
z	6.92638	-7.00081	-0.07443
μ [Debye]			2.94131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86909463	Eh
Final Single Point Energy	-1117.8940766
CPCM Dielectric	-0.02470367	Eh
Nuclear Repulsion	2220.14841845	Eh
Dispersion correction	-0.024981969	Eh

Report data

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