Allethrin_RS_CONF79_gas

Title:	Allethrin_RS_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453680
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_RS_CONF79_gas
O	0.362772	1.209835	0.233120
O	0.733139	1.663221	2.394424
O	-3.495453	0.777896	-2.184257
C	3.341623	1.523171	-0.242398
C	3.086762	0.083280	0.061429
C	2.584273	1.170413	1.020631
C	2.684886	2.214671	-1.412912
C	4.748480	2.025870	-0.004458
C	2.172407	-0.762690	-0.738226
C	1.148487	1.386035	1.299881
C	1.852462	-2.028292	-0.462307
C	-1.055436	1.229081	0.397099
C	2.347167	-2.776190	0.739206
C	0.937294	-2.804364	-1.360190
C	-1.719219	1.775307	-0.860322
C	-1.581507	-0.180871	0.532808
C	-2.507171	-0.463653	-0.393665
C	-2.703097	0.697309	-1.281574
C	-1.091500	-1.071815	1.614585
C	-3.282919	-1.724778	-0.564804
C	-4.461438	-1.876413	0.354039
C	-4.833239	-1.039615	1.311890
H	3.941781	-0.449834	0.466172
H	3.156677	1.272508	1.935231
H	1.690484	1.849382	-1.646163
H	2.604172	3.285855	-1.221261
H	3.303157	2.087373	-2.303349
H	5.224561	1.526887	0.840642
H	5.371368	1.851823	-0.883536
H	4.751605	3.097688	0.200610
H	1.751165	-0.323253	-1.634831
H	-1.311073	1.814812	1.283563
H	2.876122	-2.146135	1.451694
H	3.017792	-3.587831	0.444731
H	1.515829	-3.245190	1.271526
H	0.626301	-2.225026	-2.228631
H	0.033941	-3.111887	-0.825262
H	1.413392	-3.720657	-1.718518
H	-0.993110	1.934634	-1.659797
H	-2.231365	2.724488	-0.700794
H	-0.041531	-1.324292	1.452128
H	-1.146910	-0.574131	2.583842
H	-1.663586	-1.995630	1.670527
H	-2.625860	-2.592152	-0.438601
H	-3.642690	-1.779683	-1.596410
H	-5.051714	-2.771790	0.185618
H	-5.706861	-1.239409	1.916583
H	-4.293876	-0.126307	1.526597

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	1.427786
O1	C10	1.336553
O2	C10	1.203067
O3	C18	1.203810
C4	C6	1.514351
C4	C8	1.512801
C4	C7	1.509827
C4	C5	1.493503
C5	C6	1.534413
C5	H23	1.085857
C5	C9	1.480256
C6	C10	1.478497
C6	H24	1.083773
C7	H27	1.091486
C7	H26	1.091183
C7	H25	1.084748
C8	H30	1.091264
C8	H28	1.090794
C8	H29	1.091357
C9	H31	1.083721
C9	C11	1.334258
C11	C14	1.498671
C11	C13	1.499239
C12	H32	1.092817
C12	C16	1.511004
C12	C15	1.523180
C13	H33	1.088302
C13	H35	1.092908
C13	H34	1.093259
C14	H38	1.093006
C14	H36	1.089284
C14	H37	1.093968
C15	H40	1.090269
C15	H39	1.091687
C15	C18	1.519062
C16	C17	1.339840
C16	C19	1.484631
C17	C18	1.474653
C17	C20	1.490473
C19	H42	1.090971
C19	H43	1.088047
C19	H41	1.092049
C20	C21	1.502056
C20	H44	1.095441
C20	H45	1.093920
C21	C22	1.325121
C21	H46	1.085583
C22	H47	1.081104
C22	H48	1.082194

Total SCF energy

	Value	Units
Total Energy	-965.39876492	Eh
Nuclear Repulsion	1905.96034737	Eh
Electronic Energy	-2871.35911229	Eh
One Electron Energy	-5097.71047379	Eh
Two Electron Energy	2226.35136150	Eh
Potential Energy	-1926.44621930	Eh
Kinetic Energy	961.04745437	Eh
Virial Ratio	2.00452768
Dispersion correction	-0.027506367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.21630	-10.99048	1.22582
y	-10.48798	9.78311	-0.70487
z	-0.25797	0.44068	0.18272
μ [Debye]			3.62405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39876492	Eh
Final Single Point Energy	-965.42627129
Nuclear Repulsion	1905.96034737	Eh
Dispersion correction	-0.027506367	Eh

Report data

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