Allethrin_CONF53_gas

Title:	Allethrin_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453287
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_CONF53_gas
O	0.104151	0.464147	-0.174962
O	-0.769420	-0.513211	1.645519
O	4.140533	2.533244	-0.836358
C	-2.672803	-1.734028	-0.564872
C	-3.382438	-0.712137	0.255188
C	-2.048116	-0.360635	-0.368769
C	-2.088797	-2.943576	0.123293
C	-3.159558	-2.021689	-1.964916
C	-4.625115	-0.041971	-0.206373
C	-0.868220	-0.165405	0.496978
C	-4.988685	1.199120	0.119152
C	1.326336	0.771985	0.497729
C	-6.276536	1.790324	-0.366852
C	-4.160439	2.096001	0.986357
C	1.892429	2.082662	-0.032916
C	2.382977	-0.262543	0.189496
C	3.488284	0.289585	-0.328926
C	3.309761	1.747025	-0.459161
C	2.149137	-1.697127	0.493784
C	4.772328	-0.383977	-0.701648
C	5.622136	-0.649719	0.505216
C	6.053451	-1.847204	0.876747
H	-3.319733	-0.881476	1.327407
H	-2.075963	0.280419	-1.242455
H	-1.782334	-2.741605	1.146832
H	-2.830841	-3.743486	0.152416
H	-1.221445	-3.323424	-0.421417
H	-3.953978	-2.770796	-1.950471
H	-3.548903	-1.134263	-2.463104
H	-2.347734	-2.415040	-2.578727
H	-5.294064	-0.627591	-0.830231
H	1.148086	0.809548	1.575724
H	-6.830741	1.100442	-1.001995
H	-6.921618	2.069161	0.469914
H	-6.096982	2.704205	-0.938653
H	-4.728956	2.413780	1.863724
H	-3.245114	1.625040	1.337935
H	-3.885852	3.007917	0.450105
H	1.891333	2.885079	0.705388
H	1.327608	2.437843	-0.896922
H	1.370658	-2.109402	-0.152521
H	1.800369	-1.822758	1.519566
H	3.049461	-2.292864	0.362476
H	4.578347	-1.316870	-1.235427
H	5.316260	0.268770	-1.389575
H	5.886535	0.221185	1.096447
H	6.666508	-1.981800	1.757144
H	5.817184	-2.740443	0.310576

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	1.339158
O1	C12	1.428640
O2	C10	1.204108
O3	C18	1.204409
C4	C6	1.521479
C4	C8	1.509901
C4	C7	1.509185
C4	C5	1.490081
C5	C6	1.514362
C5	H23	1.087318
C5	C9	1.485398
C6	C10	1.476410
C6	H24	1.083999
C7	H27	1.092380
C7	H26	1.091482
C7	H25	1.087356
C8	H30	1.091122
C8	H29	1.089636
C8	H28	1.092004
C9	C11	1.333588
C9	H31	1.086113
C11	C14	1.497475
C11	C13	1.498093
C12	C16	1.510545
C12	H32	1.093278
C12	C15	1.523128
C13	H35	1.092874
C13	H33	1.089260
C13	H34	1.092730
C14	H38	1.092957
C14	H37	1.087764
C14	H36	1.092688
C15	H39	1.090398
C15	H40	1.091642
C15	C18	1.517619
C16	C17	1.339892
C16	C19	1.485026
C17	C18	1.474097
C17	C20	1.497123
C19	H42	1.090711
C19	H41	1.092571
C19	H43	1.087533
C20	H44	1.092171
C20	C21	1.499771
C20	H45	1.093245
C21	C22	1.325910
C21	H46	1.085327
C22	H47	1.081228
C22	H48	1.083627

Total SCF energy

	Value	Units
Total Energy	-965.40586263	Eh
Nuclear Repulsion	1793.06115017	Eh
Electronic Energy	-2758.46701280	Eh
One Electron Energy	-4872.08019459	Eh
Two Electron Energy	2113.61318179	Eh
Potential Energy	-1926.45337973	Eh
Kinetic Energy	961.04751710	Eh
Virial Ratio	2.00453499
Dispersion correction	-0.023115275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.74043	16.62137	-1.11905
y	-9.04967	8.29101	-0.75866
z	-1.25216	1.09406	-0.15809
μ [Debye]			3.45988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40586263	Eh
Final Single Point Energy	-965.42897791
Nuclear Repulsion	1793.06115017	Eh
Dispersion correction	-0.023115275	Eh

Report data

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