Allethrin_RR_CONF62_octanol

Title:	Allethrin_RR_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453547
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF62_octanol
O	-0.090688	-0.273794	-0.076409
O	0.940989	0.590620	-1.870854
O	-3.905312	-2.896421	-0.027602
C	2.754973	1.901786	0.355616
C	3.446892	0.740584	-0.269124
C	2.035468	0.562477	0.255605
C	3.135985	2.312411	1.757420
C	2.340099	3.065179	-0.510846
C	4.577873	0.035972	0.388748
C	0.936192	0.319972	-0.692983
C	4.778565	-1.283978	0.358069
C	-1.241237	-0.674520	-0.826404
C	5.958022	-1.910538	1.036030
C	3.857200	-2.243055	-0.331659
C	-1.661046	-2.087281	-0.455553
C	-2.418070	0.196005	-0.471093
C	-3.491808	-0.538958	-0.113774
C	-3.139115	-1.969272	-0.175846
C	-2.309348	1.669167	-0.598111
C	-4.844388	-0.125783	0.230644
C	-5.196340	1.026595	0.806846
C	-6.600430	1.410599	1.119709
H	3.501843	0.786334	-1.354779
H	1.939124	0.031213	1.195726
H	3.396587	1.462250	2.388278
H	3.992622	2.989769	1.741579
H	2.310533	2.839400	2.239977
H	2.139111	2.784121	-1.542239
H	1.447187	3.553136	-0.114206
H	3.138593	3.809837	-0.527916
H	5.302252	0.657172	0.908979
H	-1.035135	-0.587866	-1.895785
H	5.638300	-2.662393	1.762718
H	6.594441	-2.430601	0.315112
H	6.572029	-1.176981	1.558637
H	3.345476	-2.879879	0.395697
H	3.097793	-1.753420	-0.938446
H	4.419635	-2.915303	-0.984482
H	-1.157372	-2.424647	0.454183
H	-1.458333	-2.822480	-1.234558
H	-3.272233	2.125391	-0.829387
H	-1.598930	1.947854	-1.376975
H	-1.955560	2.117933	0.333719
H	-5.623925	-0.848075	0.002883
H	-4.433241	1.742575	1.094796
H	-7.310008	0.630331	0.844488
H	-6.721737	1.624126	2.184298
H	-6.880041	2.325102	0.590529

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	1.336864
O1	C12	1.430677
O2	C10	1.208575
O3	C18	1.211874
C4	C6	1.523627
C4	C7	1.509582
C4	C8	1.508761
C4	C5	1.489108
C5	C6	1.516305
C5	H23	1.088007
C5	C9	1.486066
C6	H24	1.084136
C6	C10	1.472085
C7	H25	1.090261
C7	H27	1.091764
C7	H26	1.092196
C8	H29	1.092116
C8	H30	1.091971
C8	H28	1.087732
C9	C11	1.335472
C9	H31	1.086855
C11	C14	1.498154
C11	C13	1.497774
C12	H32	1.092503
C12	C16	1.506319
C12	C15	1.519758
C13	H33	1.093427
C13	H35	1.090059
C13	H34	1.093260
C14	H38	1.092899
C14	H37	1.088408
C14	H36	1.093825
C15	H40	1.090165
C15	C18	1.508923
C15	H39	1.093217
C16	C17	1.349356
C16	C19	1.482619
C17	C20	1.455613
C17	C18	1.474464
C19	H43	1.093098
C19	H41	1.090310
C19	H42	1.090408
C20	H44	1.086857
C20	C21	1.335610
C21	C22	1.488896
C21	H45	1.085294
C22	H48	1.092945
C22	H47	1.092547
C22	H46	1.089984

Solvation input


CPCM Dielectric	-0.02702983Eh
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	-965.43491794	Eh
Nuclear Repulsion	1783.67476313	Eh
Electronic Energy	-2749.10968107	Eh
One Electron Energy	-4853.53235863	Eh
Two Electron Energy	2104.42267756	Eh
Potential Energy	-1926.43247127	Eh
Kinetic Energy	960.99755333	Eh
Virial Ratio	2.00461746
Dispersion correction	-0.022177837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.25498	-13.16863	1.08635
y	10.31992	-8.75038	1.56954
z	6.89489	-6.09731	0.79759
μ [Debye]			5.25835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43491794	Eh
Final Single Point Energy	-965.45709578
CPCM Dielectric	-0.02702983	Eh
Nuclear Repulsion	1783.67476313	Eh
Dispersion correction	-0.022177837	Eh

Report data

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