Phenothrin_RR_CONF195_octanol

Title:	Phenothrin_RR_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410629
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_CONF195_octanol
O	0.261763	-2.816153	0.535133
O	-0.347431	-1.997278	-1.452117
O	2.676469	1.486248	1.373026
C	-2.321896	-0.451389	0.533140
C	-3.049742	-1.396744	-0.380111
C	-1.857847	-1.893617	0.404619
C	-2.939958	-0.070311	1.856104
C	-1.513136	0.666891	-0.078516
C	-4.390213	-1.933099	-0.072530
C	-0.602503	-2.225628	-0.294303
C	-5.413645	-1.972834	-0.930436
C	-6.733316	-2.560089	-0.533140
C	-5.320512	-1.448823	-2.339788
C	1.579171	-3.056198	0.044838
C	2.344776	-1.780012	-0.171862
C	2.157413	-0.694525	0.677472
C	3.254791	-1.680184	-1.216317
C	2.872131	0.474260	0.473266
C	3.977190	-0.509097	-1.400765
C	3.792058	0.579181	-0.563077
C	2.480502	2.766724	0.939040
C	1.801528	3.065986	-0.236684
C	2.945160	3.781864	1.765065
C	1.600521	4.395702	-0.580802
C	2.727150	5.105041	1.412211
C	2.059667	5.419495	0.236308
H	-2.849302	-1.231582	-1.434110
H	-2.063993	-2.513087	1.271197
H	-2.170663	0.267432	2.553330
H	-3.471599	-0.893448	2.331555
H	-3.648490	0.750461	1.725504
H	-2.144092	1.548612	-0.208984
H	-1.099433	0.418629	-1.054142
H	-0.686565	0.953578	0.575783
H	-4.539003	-2.334868	0.925374
H	-7.535293	-1.821968	-0.621596
H	-6.728600	-2.929838	0.492549
H	-7.007916	-3.391092	-1.188888
H	-4.625488	-2.033054	-2.947079
H	-4.980589	-0.412559	-2.374406
H	-6.288232	-1.487108	-2.839710
H	1.553957	-3.654323	-0.868528
H	2.054505	-3.659543	0.819084
H	1.454786	-0.742459	1.500953
H	3.397188	-2.514649	-1.891987
H	4.688483	-0.438118	-2.213531
H	4.357586	1.489986	-0.715519
H	1.425957	2.279881	-0.880091
H	3.469360	3.533594	2.679501
H	1.073534	4.628271	-1.497180
H	3.088643	5.893072	2.060188
H	1.895793	6.452869	-0.039188

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	1.426035
O1	C10	1.335530
O2	C10	1.207369
O3	C21	1.366150
O3	C18	1.368200
C4	C7	1.509124
C4	C5	1.502492
C4	C8	1.509558
C4	C6	1.520487
C5	H27	1.085527
C5	C9	1.476193
C5	C6	1.511058
C6	H28	1.084987
C6	C10	1.474657
C7	H29	1.091792
C7	H31	1.092127
C7	H30	1.089151
C8	H32	1.092044
C8	H33	1.088407
C8	H34	1.092482
C9	H35	1.085988
C9	C11	1.336037
C11	C13	1.506497
C11	C12	1.498080
C12	H37	1.090309
C12	H36	1.093533
C12	H38	1.093607
C13	H40	1.091141
C13	H39	1.092331
C13	H41	1.089894
C14	C15	1.503915
C14	H43	1.090607
C14	H42	1.092074
C15	C16	1.390955
C15	C17	1.388877
C16	C18	1.385128
C16	H44	1.083560
C17	H45	1.083115
C17	C19	1.388282
C18	C20	1.389705
C19	C20	1.385765
C19	H46	1.082388
C20	H47	1.082879
C21	C23	1.388789
C21	C22	1.390284
C22	C24	1.388152
C22	H48	1.083045
C23	H49	1.082874
C23	C25	1.386662
C24	C26	1.388033
C24	H50	1.082383
C25	C26	1.388223
C25	H51	1.082379
C26	H52	1.081949

Solvation input


CPCM Dielectric	-0.02554454Eh
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	-1117.86890280	Eh
Nuclear Repulsion	2248.76117876	Eh
Electronic Energy	-3366.63008155	Eh
One Electron Energy	-5987.27036549	Eh
Two Electron Energy	2620.64028393	Eh
Potential Energy	-2230.67418724	Eh
Kinetic Energy	1112.80528445	Eh
Virial Ratio	2.00455032
Dispersion correction	-0.025312868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.62465	29.42079	-0.20386
y	-1.77347	1.86939	0.09593
z	-3.45251	3.72162	0.26911
μ [Debye]			0.89210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8689028	Eh
Final Single Point Energy	-1117.89421566
CPCM Dielectric	-0.02554454	Eh
Nuclear Repulsion	2248.76117876	Eh
Dispersion correction	-0.025312868	Eh

Report data

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