Allethrin_CONF64_gas

Title:	Allethrin_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453293
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_CONF64_gas
O	0.379102	0.461848	-0.159107
O	-0.761791	0.317242	1.767211
O	4.695007	2.081297	-0.741077
C	-2.637101	-1.498154	0.034471
C	-3.244707	-0.136899	0.184211
C	-1.815211	-0.263824	-0.298780
C	-2.351776	-2.298219	1.281778
C	-3.036238	-2.363098	-1.137414
C	-4.275188	0.381774	-0.736073
C	-0.712459	0.195536	0.571057
C	-5.457095	0.901881	-0.397894
C	1.555840	0.929803	0.500727
C	-6.402491	1.404296	-1.447832
C	-5.959051	1.037244	1.007610
C	2.294778	1.928558	-0.379365
C	2.542662	-0.192423	0.724460
C	3.767624	0.131645	0.288614
C	3.740419	1.467395	-0.340323
C	2.118031	-1.443926	1.403476
C	5.037015	-0.654280	0.346717
C	5.268322	-1.380985	-0.947586
C	6.178265	-1.037059	-1.847307
H	-3.319936	0.197114	1.213249
H	-1.646581	-0.099282	-1.357445
H	-3.216460	-2.920031	1.520339
H	-1.500932	-2.966778	1.131559
H	-2.140393	-1.676321	2.147530
H	-3.974443	-2.879228	-0.927047
H	-3.173740	-1.797929	-2.057996
H	-2.274556	-3.120843	-1.329141
H	-4.036166	0.335219	-1.794614
H	1.280092	1.368615	1.463475
H	-7.362365	0.884402	-1.395168
H	-6.616265	2.466717	-1.306600
H	-6.006416	1.274714	-2.454294
H	-6.890999	0.480881	1.134246
H	-5.260429	0.677072	1.759103
H	-6.187913	2.080481	1.237891
H	2.196183	2.963486	-0.052597
H	1.935742	1.874920	-1.409672
H	2.960619	-2.096656	1.623825
H	1.421651	-2.005585	0.776443
H	1.593552	-1.225295	2.334627
H	5.867597	0.027660	0.539725
H	5.007431	-1.366053	1.175417
H	4.608421	-2.220367	-1.145168
H	6.291153	-1.582217	-2.774478
H	6.835156	-0.190466	-1.693833

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	1.427962
O1	C10	1.339988
O2	C10	1.203341
O3	C18	1.203627
C4	C7	1.509069
C4	C5	1.498206
C4	C8	1.510216
C4	C6	1.519911
C5	H23	1.084501
C5	C6	1.514216
C5	C9	1.475749
C6	H24	1.084565
C6	C10	1.477731
C7	H27	1.086723
C7	H26	1.092462
C7	H25	1.091439
C8	H30	1.091374
C8	H29	1.088942
C8	H28	1.091271
C9	C11	1.334834
C9	H31	1.086190
C11	C14	1.498574
C11	C13	1.499521
C12	H32	1.093379
C12	C15	1.522532
C12	C16	1.511048
C13	H35	1.089327
C13	H34	1.092879
C13	H33	1.092896
C14	H37	1.087446
C14	H38	1.092589
C14	H36	1.092750
C15	H39	1.089759
C15	C18	1.517917
C15	H40	1.092390
C16	C19	1.485811
C16	C17	1.339968
C17	C18	1.476662
C17	C20	1.494124
C19	H41	1.088377
C19	H43	1.090835
C19	H42	1.092509
C20	C21	1.502273
C20	H45	1.092813
C20	H44	1.091861
C21	C22	1.325058
C21	H46	1.085850
C22	H48	1.082488
C22	H47	1.081474

Total SCF energy

	Value	Units
Total Energy	-965.40643899	Eh
Nuclear Repulsion	1771.94097180	Eh
Electronic Energy	-2737.34741079	Eh
One Electron Energy	-4829.90177101	Eh
Two Electron Energy	2092.55436022	Eh
Potential Energy	-1926.44506297	Eh
Kinetic Energy	961.03862398	Eh
Virial Ratio	2.00454489
Dispersion correction	-0.022163927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.44989	21.14226	-1.30763
y	-10.71585	9.78530	-0.93055
z	-1.35921	1.38275	0.02354
μ [Debye]			4.07987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40643899	Eh
Final Single Point Energy	-965.42860291
Nuclear Repulsion	1771.9409718	Eh
Dispersion correction	-0.022163927	Eh

Report data

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