Allethrin_CONF280_gas

Title:	Allethrin_CONF280_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453274
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_CONF280_gas
O	0.102791	0.931345	0.343003
O	-0.609956	3.044579	0.460174
O	4.396722	1.334741	-1.269181
C	-2.392429	0.643332	-1.498642
C	-2.534529	-0.089789	-0.195173
C	-2.153359	1.373406	-0.190683
C	-1.238186	0.282621	-2.402765
C	-3.630417	1.042278	-2.266537
C	-3.845576	-0.498247	0.347043
C	-0.830577	1.885559	0.233192
C	-4.198759	-1.722150	0.745983
C	1.417098	1.343282	0.714805
C	-5.571131	-1.987917	1.289210
C	-3.307303	-2.925960	0.696342
C	2.210955	1.983361	-0.420204
C	2.180513	0.095720	1.075300
C	3.326190	-0.008819	0.390589
C	3.459315	1.127220	-0.542236
C	1.648121	-0.837274	2.100591
C	4.353442	-1.092923	0.470914
C	3.933579	-2.300028	-0.314649
C	3.753070	-3.509382	0.197934
H	-1.714929	-0.765986	0.017607
H	-2.938595	2.072431	0.076748
H	-0.908439	1.149082	-2.980151
H	-0.379393	-0.110918	-1.864450
H	-1.554961	-0.481750	-3.114536
H	-3.404521	1.856913	-2.956476
H	-4.002907	0.200471	-2.852910
H	-4.442179	1.376215	-1.622017
H	-4.591592	0.286888	0.429920
H	1.349753	2.010602	1.580067
H	-6.089146	-2.745991	0.696305
H	-5.521258	-2.373300	2.310856
H	-6.190172	-1.091728	1.300727
H	-2.313923	-2.719544	0.304515
H	-3.190064	-3.362344	1.691384
H	-3.749778	-3.703224	0.068377
H	2.467856	3.025038	-0.230331
H	1.660884	1.960898	-1.363391
H	0.759501	-1.349663	1.727490
H	1.345271	-0.297255	2.999775
H	2.374061	-1.597002	2.380848
H	5.295362	-0.707332	0.071408
H	4.538210	-1.372128	1.510724
H	3.767808	-2.138917	-1.375262
H	3.445150	-4.345034	-0.415337
H	3.908445	-3.712656	1.250882

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	1.426651
O1	C10	1.339313
O2	C10	1.201467
O3	C18	1.204262
C4	C5	1.502228
C4	C6	1.516878
C4	C7	1.509910
C4	C8	1.510442
C5	C6	1.512035
C5	C9	1.476374
C5	H23	1.083634
C6	C10	1.480447
C6	H24	1.084781
C7	H25	1.092182
C7	H27	1.091434
C7	H26	1.087282
C8	H30	1.088980
C8	H28	1.091181
C8	H29	1.091431
C9	C11	1.334852
C9	H31	1.086207
C11	C14	1.498772
C11	C13	1.499711
C12	C16	1.506376
C12	H32	1.094774
C12	C15	1.525829
C13	H34	1.093054
C13	H35	1.089265
C13	H33	1.092956
C14	H37	1.092833
C14	H36	1.087630
C14	H38	1.092824
C15	H39	1.089560
C15	C18	1.518641
C15	H40	1.092101
C16	C17	1.338781
C16	C19	1.484972
C17	C18	1.475964
C17	C20	1.495654
C19	H42	1.091728
C19	H43	1.087529
C19	H41	1.091509
C20	H45	1.092382
C20	H44	1.093389
C20	C21	1.500166
C21	H46	1.085512
C21	C22	1.325844
C22	H47	1.081310
C22	H48	1.083587

Total SCF energy

	Value	Units
Total Energy	-965.40414137	Eh
Nuclear Repulsion	1818.94959943	Eh
Electronic Energy	-2784.35374080	Eh
One Electron Energy	-4923.60145654	Eh
Two Electron Energy	2139.24771575	Eh
Potential Energy	-1926.45084966	Eh
Kinetic Energy	961.04670829	Eh
Virial Ratio	2.00453405
Dispersion correction	-0.023254323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.85429	17.68721	-1.16708
y	-17.96754	16.62556	-1.34198
z	-0.12880	0.76747	0.63867
μ [Debye]			4.80318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40414137	Eh
Final Single Point Energy	-965.42739569
Nuclear Repulsion	1818.94959943	Eh
Dispersion correction	-0.023254323	Eh

Report data

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