Allethrin_CONF57_octanol

Title:	Allethrin_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453370
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_CONF57_octanol
O	0.364924	0.543046	-0.130295
O	-0.807113	0.387125	1.773248
O	4.672948	1.924501	-0.910173
C	-2.574240	-1.474879	-0.067637
C	-3.253778	-0.160625	0.174008
C	-1.821300	-0.178000	-0.318805
C	-2.235248	-2.338725	1.121728
C	-2.923324	-2.280021	-1.295776
C	-4.308045	0.367291	-0.714442
C	-0.737107	0.272158	0.572631
C	-5.493589	0.859777	-0.340713
C	1.544765	0.995119	0.542271
C	-6.461281	1.377144	-1.362664
C	-5.979618	0.948912	1.073871
C	2.311960	1.953675	-0.356499
C	2.493376	-0.154486	0.792221
C	3.715406	0.096241	0.295542
C	3.712440	1.391904	-0.397074
C	2.047531	-1.353241	1.543031
C	4.947990	-0.748119	0.346926
C	5.160062	-1.459524	-0.958092
C	6.149980	-1.204586	-1.803880
H	-3.351630	0.092963	1.224105
H	-1.668296	0.058035	-1.366404
H	-3.053042	-3.037333	1.310645
H	-1.338222	-2.932922	0.932333
H	-2.076556	-1.772082	2.036690
H	-3.835477	-2.856826	-1.128057
H	-3.079205	-1.663685	-2.180229
H	-2.124438	-2.987209	-1.527752
H	-4.083633	0.355947	-1.777332
H	1.273489	1.465699	1.490149
H	-7.413791	0.842802	-1.309598
H	-6.690865	2.431881	-1.187676
H	-6.079192	1.281880	-2.379202
H	-5.261576	0.596193	1.812482
H	-6.240042	1.980136	1.328643
H	-6.894032	0.362403	1.200155
H	2.312374	2.980226	0.011513
H	1.901165	1.970556	-1.368816
H	2.861169	-2.052759	1.724670
H	1.269587	-1.890118	0.994025
H	1.616599	-1.071286	2.505514
H	5.812365	-0.118509	0.571916
H	4.868432	-1.478568	1.155136
H	4.424851	-2.219434	-1.207390
H	6.248675	-1.747041	-2.735766
H	6.900975	-0.450893	-1.596840

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	C12	1.431342
O1	C10	1.334900
O2	C10	1.208139
O3	C18	1.212232
C4	C7	1.508554
C4	C5	1.499142
C4	C8	1.509450
C4	C6	1.520493
C5	H23	1.084705
C5	C6	1.514978
C5	C9	1.476319
C6	H24	1.084706
C6	C10	1.474034
C7	H27	1.087852
C7	H26	1.092518
C7	H25	1.092030
C8	H30	1.091855
C8	H29	1.089232
C8	H28	1.092180
C9	C11	1.337060
C9	H31	1.086381
C11	C14	1.498405
C11	C13	1.499493
C12	C16	1.511268
C12	H32	1.092478
C12	C15	1.521580
C13	H35	1.090145
C13	H34	1.093526
C13	H33	1.093441
C14	H36	1.088826
C14	H37	1.093688
C14	H38	1.093661
C15	H39	1.090523
C15	C18	1.509496
C15	H40	1.092622
C16	C17	1.342725
C16	C19	1.483073
C17	C18	1.469173
C17	C20	1.494941
C19	H41	1.088267
C19	H43	1.091593
C19	H42	1.093088
C20	H45	1.092286
C20	C21	1.501381
C20	H44	1.092782
C21	C22	1.326759
C21	H46	1.086346
C22	H48	1.083934
C22	H47	1.082779

Solvation input


CPCM Dielectric	-0.02986262Eh
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	-965.42993461	Eh
Nuclear Repulsion	1774.50163509	Eh
Electronic Energy	-2739.93156970	Eh
One Electron Energy	-4835.19634333	Eh
Two Electron Energy	2095.26477364	Eh
Potential Energy	-1926.41948316	Eh
Kinetic Energy	960.98954856	Eh
Virial Ratio	2.00462064
Dispersion correction	-0.022245271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.11667	20.39541	-1.72127
y	-10.81002	9.53121	-1.27881
z	-1.07400	1.30921	0.23521
μ [Debye]			5.48313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42993461	Eh
Final Single Point Energy	-965.45217988
CPCM Dielectric	-0.02986262	Eh
Nuclear Repulsion	1774.50163509	Eh
Dispersion correction	-0.022245271	Eh

Report data

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