Allethrin_RR_CONF92_gas

Title:	Allethrin_RR_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453497
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_RR_CONF92_gas
O	0.058480	0.619552	-0.822234
O	0.497572	2.816721	-0.869674
O	-3.966034	-1.522985	-1.559508
C	3.065249	0.344940	-1.517944
C	2.760450	-0.031375	-0.097983
C	2.302742	1.311645	-0.632080
C	4.467386	0.762034	-1.895232
C	2.369451	-0.405321	-2.628464
C	3.781302	-0.071206	0.965204
C	0.878107	1.679080	-0.793604
C	3.931941	-1.015982	1.896629
C	-1.343608	0.826950	-0.998063
C	5.007013	-0.900690	2.935772
C	3.084705	-2.246251	2.015437
C	-1.933169	-0.259556	-1.880645
C	-2.071638	0.693986	0.314258
C	-3.105021	-0.170883	0.242923
C	-3.142375	-0.765426	-1.115078
C	-1.631365	1.508618	1.476059
C	-4.042634	-0.473951	1.310713
C	-5.070311	-1.325230	1.254570
C	-5.992500	-1.576542	2.397830
H	1.966023	-0.761735	-0.003993
H	2.882853	2.171216	-0.314302
H	5.094261	-0.115996	-2.059786
H	4.456527	1.342657	-2.819049
H	4.951487	1.372003	-1.134060
H	1.401411	-0.803176	-2.335257
H	2.220551	0.236058	-3.499463
H	2.987340	-1.247879	-2.944072
H	4.467106	0.770286	0.996342
H	-1.511001	1.824703	-1.413020
H	5.687882	-1.754727	2.895743
H	5.599400	0.005455	2.815558
H	4.579712	-0.890778	3.941800
H	2.579417	-2.275452	2.983918
H	2.323432	-2.332752	1.243534
H	3.705413	-3.144005	1.963813
H	-1.229397	-1.084755	-2.010672
H	-2.215959	0.084595	-2.875425
H	-2.321999	1.454891	2.314031
H	-1.515259	2.555810	1.192751
H	-0.654990	1.171887	1.832535
H	-3.879047	0.055962	2.244578
H	-5.268770	-1.871467	0.341985
H	-5.724850	-0.994815	3.279771
H	-7.021921	-1.328994	2.129510
H	-5.992002	-2.632719	2.675735

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	1.339854
O1	C12	1.428209
O2	C10	1.202007
O3	C18	1.204088
C4	C6	1.516803
C4	C7	1.510729
C4	C5	1.500268
C4	C8	1.510060
C5	C6	1.516067
C5	C9	1.474480
C5	H23	1.083224
C6	H24	1.084608
C6	C10	1.480096
C7	H25	1.091323
C7	H26	1.091182
C7	H27	1.088944
C8	H28	1.086904
C8	H30	1.091467
C8	H29	1.091869
C9	H31	1.086004
C9	C11	1.335233
C11	C14	1.498495
C11	C13	1.499630
C12	H32	1.093490
C12	C16	1.506617
C12	C15	1.518891
C13	H35	1.093058
C13	H33	1.092961
C13	H34	1.089253
C14	H38	1.092660
C14	H36	1.092760
C14	H37	1.087591
C15	H39	1.092317
C15	C18	1.517951
C15	H40	1.089953
C16	C19	1.485681
C16	C17	1.349432
C17	C18	1.482917
C17	C20	1.452978
C19	H42	1.091034
C19	H43	1.092598
C19	H41	1.087225
C20	H44	1.086127
C20	C21	1.335645
C21	C22	1.490179
C21	H45	1.081930
C22	H48	1.092127
C22	H47	1.092238
C22	H46	1.089891

Total SCF energy

	Value	Units
Total Energy	-965.41203470	Eh
Nuclear Repulsion	1794.73412719	Eh
Electronic Energy	-2760.14616189	Eh
One Electron Energy	-4875.40115361	Eh
Two Electron Energy	2115.25499172	Eh
Potential Energy	-1926.45765638	Eh
Kinetic Energy	961.04562168	Eh
Virial Ratio	2.00454340
Dispersion correction	-0.021790657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.19053	-15.19075	0.99978
y	-7.41210	7.17352	-0.23859
z	10.80385	-10.05894	0.74491
μ [Debye]			3.22655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4120347	Eh
Final Single Point Energy	-965.43382536
Nuclear Repulsion	1794.73412719	Eh
Dispersion correction	-0.021790657	Eh

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