Allethrin_CONF259_gas

Title:	Allethrin_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453269
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_CONF259_gas
O	-0.021697	0.750147	0.345028
O	-0.954933	2.749961	0.699154
O	4.159335	1.539947	-1.262747
C	-2.398913	0.637500	-1.721311
C	-2.442456	-0.409997	-0.657269
C	-2.281863	1.040839	-0.261522
C	-1.192156	0.701152	-2.626619
C	-3.677702	1.049098	-2.410077
C	-3.683401	-1.152619	-0.316501
C	-1.043290	1.617891	0.306913
C	-3.957153	-1.665167	0.883958
C	1.239954	1.247066	0.792366
C	-5.211530	-2.444852	1.136452
C	-3.046836	-1.516795	2.064590
C	1.994388	2.034877	-0.274231
C	2.104379	0.048105	1.082544
C	3.247135	0.068494	0.385104
C	3.273929	1.249862	-0.499921
C	1.654292	-0.974713	2.060352
C	4.355071	-0.936529	0.400567
C	4.005743	-2.147633	-0.412604
C	3.940031	-3.383173	0.063716
H	-1.532162	-0.997440	-0.576823
H	-3.163206	1.531944	0.135537
H	-0.289248	0.316225	-2.156870
H	-1.369756	0.103198	-3.522212
H	-0.997439	1.725542	-2.950959
H	-3.590420	2.063312	-2.802845
H	-3.894779	0.386764	-3.250728
H	-4.537192	1.028711	-1.740309
H	-4.394282	-1.317649	-1.120892
H	1.090226	1.839434	1.700185
H	-4.982171	-3.459713	1.470443
H	-5.807405	-1.984269	1.928338
H	-5.834948	-2.518861	0.246370
H	-3.565402	-1.031098	2.894959
H	-2.727257	-2.495786	2.430803
H	-2.154295	-0.934674	1.843864
H	2.222581	3.054488	0.037309
H	1.434679	2.111369	-1.208165
H	2.433087	-1.699057	2.287275
H	0.794922	-1.523711	1.670680
H	1.332718	-0.506417	2.992880
H	5.253454	-0.467971	-0.010400
H	4.590324	-1.232523	1.425677
H	3.791143	-1.966203	-1.461016
H	3.682322	-4.221750	-0.568283
H	4.151459	-3.606732	1.102776

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	1.427867
O1	C10	1.340927
O2	C10	1.201350
O3	C18	1.204158
C4	C5	1.493764
C4	C8	1.509673
C4	C6	1.519002
C4	C7	1.509933
C5	C6	1.512392
C5	H23	1.086368
C5	C9	1.485784
C6	C10	1.479922
C6	H24	1.084253
C7	H26	1.091411
C7	H27	1.092010
C7	H25	1.088152
C8	H30	1.089829
C8	H28	1.091107
C8	H29	1.092018
C9	C11	1.333697
C9	H31	1.086108
C11	C13	1.498374
C11	C14	1.498193
C12	C16	1.506301
C12	H32	1.094282
C12	C15	1.525597
C13	H33	1.092748
C13	H35	1.089208
C13	H34	1.092834
C14	H38	1.088216
C14	H37	1.093008
C14	H36	1.092852
C15	H39	1.090292
C15	C18	1.518028
C15	H40	1.091493
C16	C17	1.338929
C16	C19	1.484872
C17	C18	1.476353
C17	C20	1.495939
C19	H41	1.087515
C19	H43	1.091934
C19	H42	1.091678
C20	H44	1.093404
C20	C21	1.500017
C20	H45	1.092615
C21	C22	1.325805
C21	H46	1.085421
C22	H48	1.083663
C22	H47	1.081225

Total SCF energy

	Value	Units
Total Energy	-965.40285464	Eh
Nuclear Repulsion	1835.39237139	Eh
Electronic Energy	-2800.79522603	Eh
One Electron Energy	-4956.55003724	Eh
Two Electron Energy	2155.75481121	Eh
Potential Energy	-1926.45164017	Eh
Kinetic Energy	961.04878553	Eh
Virial Ratio	2.00453054
Dispersion correction	-0.024308464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.51411	15.52143	-0.99267
y	-15.18875	13.91302	-1.27573
z	0.96604	-0.31014	0.65590
μ [Debye]			4.43402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40285464	Eh
Final Single Point Energy	-965.4271631
Nuclear Repulsion	1835.39237139	Eh
Dispersion correction	-0.024308464	Eh

Report data

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