Allethrin_CONF165_gas

Title:	Allethrin_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453251
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_CONF165_gas
O	0.061710	0.240158	-0.122826
O	-0.790291	-0.677951	1.738317
O	4.103626	2.320595	-0.810317
C	-2.899615	-1.819285	-0.285620
C	-3.469937	-0.645030	0.433996
C	-2.121048	-0.512770	-0.241932
C	-2.438599	-3.017211	0.508389
C	-3.459635	-2.184028	-1.640214
C	-4.644415	0.100464	-0.087961
C	-0.910604	-0.348619	0.586535
C	-4.779098	1.427356	-0.107300
C	1.308981	0.522249	0.511326
C	-6.016116	2.077024	-0.650125
C	-3.736747	2.376139	0.400755
C	1.865729	1.848222	0.009658
C	2.346816	-0.505792	0.130838
C	3.453526	0.062181	-0.365563
C	3.278709	1.525641	-0.441452
C	2.089876	-1.949762	0.366875
C	4.748819	-0.577494	-0.749828
C	5.654649	-0.665532	0.445345
C	6.735529	0.078861	0.628007
H	-3.404692	-0.711001	1.517800
H	-2.103607	0.038674	-1.175095
H	-3.268255	-3.716183	0.629306
H	-1.639089	-3.547950	-0.013181
H	-2.077798	-2.756397	1.499846
H	-3.773062	-1.310069	-2.210763
H	-2.714773	-2.718808	-2.231712
H	-4.326888	-2.838612	-1.533086
H	-5.467634	-0.503411	-0.460207
H	1.172328	0.522268	1.596025
H	-6.515286	2.673282	0.117563
H	-5.772411	2.762358	-1.465702
H	-6.732009	1.347524	-1.026594
H	-4.163540	3.043099	1.153547
H	-2.883902	1.874929	0.851499
H	-3.367235	3.015876	-0.404740
H	1.870170	2.632079	0.767396
H	1.290196	2.221123	-0.839733
H	1.822338	-2.129558	1.409488
H	2.951329	-2.567374	0.120621
H	1.247217	-2.298113	-0.234572
H	4.573725	-1.574362	-1.162445
H	5.224007	0.015217	-1.533105
H	5.358272	-1.375979	1.211662
H	7.340431	-0.013333	1.519808
H	7.049397	0.813294	-0.102769

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	1.339868
O1	C12	1.427378
O2	C10	1.203967
O3	C18	1.203537
C4	C6	1.521531
C4	C8	1.510492
C4	C7	1.509309
C4	C5	1.490634
C5	H23	1.087768
C5	C6	1.514554
C5	C9	1.485799
C6	C10	1.475967
C6	H24	1.084061
C7	H26	1.092216
C7	H25	1.091564
C7	H27	1.086825
C8	H28	1.089755
C8	H30	1.091826
C8	H29	1.091182
C9	H31	1.086702
C9	C11	1.333850
C11	C14	1.498267
C11	C13	1.498980
C12	C15	1.523103
C12	H32	1.093273
C12	C16	1.509550
C13	H34	1.092813
C13	H35	1.089221
C13	H33	1.092721
C14	H36	1.092558
C14	H37	1.087072
C14	H38	1.092989
C15	H39	1.090238
C15	C18	1.517917
C15	H40	1.091677
C16	C19	1.485524
C16	C17	1.339334
C17	C18	1.475817
C17	C20	1.494867
C19	H41	1.091304
C19	H42	1.088204
C19	H43	1.092319
C20	H45	1.091161
C20	H44	1.093003
C20	C21	1.502237
C21	H46	1.086193
C21	C22	1.325061
C22	H48	1.082561
C22	H47	1.081534

Total SCF energy

	Value	Units
Total Energy	-965.40500541	Eh
Nuclear Repulsion	1793.80768821	Eh
Electronic Energy	-2759.21269362	Eh
One Electron Energy	-4873.64732640	Eh
Two Electron Energy	2114.43463278	Eh
Potential Energy	-1926.45388367	Eh
Kinetic Energy	961.04887826	Eh
Virial Ratio	2.00453268
Dispersion correction	-0.023111724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.09561	15.97993	-1.11568
y	-6.34783	5.58100	-0.76683
z	-2.20962	1.99435	-0.21527
μ [Debye]			3.48431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40500541	Eh
Final Single Point Energy	-965.42811713
Nuclear Repulsion	1793.80768821	Eh
Dispersion correction	-0.023111724	Eh

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