Prallethrin_RS_CONF7_gas

Title:	Prallethrin_RS_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409760
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF7_gas
O	-0.247364	-0.514310	1.201405
O	-1.257312	1.355469	0.486532
O	3.895265	-1.089247	3.103703
C	-3.837584	-0.353734	0.348352
C	-3.154108	-0.563101	-0.959432
C	-2.378365	-0.758368	0.349772
C	-4.274504	1.020921	0.791989
C	-4.791100	-1.437917	0.797350
C	-2.844741	0.539848	-1.897181
C	-1.277820	0.168393	0.674815
C	-2.108614	0.418943	-3.003127
C	0.943078	0.193002	1.542696
C	-1.897423	1.582669	-3.923217
C	-1.427821	-0.849960	-3.419296
C	1.581559	-0.422125	2.781073
C	1.980189	0.045932	0.453046
C	3.141874	-0.411625	0.937394
C	3.017273	-0.697899	2.378486
C	1.658031	0.422843	-0.946433
C	4.433532	-0.649309	0.211804
C	4.939970	0.530115	-0.477669
C	5.352586	1.500053	-1.051092
H	-3.380734	-1.509033	-1.442327
H	-2.177788	-1.787852	0.622914
H	-5.262866	1.238228	0.382879
H	-4.355623	1.056127	1.879664
H	-3.600098	1.816239	0.491760
H	-5.789281	-1.259874	0.393579
H	-4.473646	-2.427576	0.465993
H	-4.870976	-1.462348	1.885447
H	-3.272587	1.510747	-1.676663
H	0.711739	1.251591	1.686993
H	1.095314	-1.362285	3.048821
H	1.542099	0.223488	3.658629
H	-0.835005	1.822799	-4.014133
H	-2.253234	1.357912	-4.931965
H	-2.413601	2.476761	-3.576630
H	-0.359528	-0.676962	-3.574327
H	-1.526246	-1.651267	-2.689527
H	-1.819991	-1.212530	-4.372880
H	0.878129	-0.228637	-1.347800
H	2.524908	0.361729	-1.599702
H	1.262388	1.438637	-0.989812
H	5.178730	-0.989960	0.935329
H	4.316183	-1.464977	-0.508153
H	5.726971	2.361238	-1.549374

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	1.426156
O1	C10	1.343585
O2	C10	1.202090
O3	C18	1.204144
C4	C7	1.509102
C4	C6	1.514282
C4	C5	1.490394
C4	C8	1.512033
C5	C6	1.534249
C5	H23	1.085972
C5	C9	1.480398
C6	H24	1.083824
C6	C10	1.475038
C7	H27	1.085123
C7	H25	1.091537
C7	H26	1.091264
C8	H29	1.090871
C8	H28	1.091373
C8	H30	1.091298
C9	H31	1.083663
C9	C11	1.334023
C11	C13	1.498474
C11	C14	1.498930
C12	C16	1.511478
C12	H32	1.093138
C12	C15	1.523029
C13	H36	1.093019
C13	H37	1.089019
C13	H35	1.093005
C14	H40	1.092967
C14	H39	1.088275
C14	H38	1.093258
C15	C18	1.516378
C15	H33	1.091799
C15	H34	1.090173
C16	C19	1.484719
C16	C17	1.339203
C17	C18	1.474525
C17	C20	1.500452
C19	H42	1.087185
C19	H43	1.090987
C19	H41	1.092597
C20	H45	1.094268
C20	H44	1.093093
C20	C21	1.457015
C21	C22	1.199936
C22	H46	1.063056

Total SCF energy

	Value	Units
Total Energy	-964.14670539	Eh
Nuclear Repulsion	1794.31618486	Eh
Electronic Energy	-2758.46289025	Eh
One Electron Energy	-4873.26316315	Eh
Two Electron Energy	2114.80027290	Eh
Potential Energy	-1923.96631324	Eh
Kinetic Energy	959.81960785	Eh
Virial Ratio	2.00450824
Dispersion correction	-0.022865634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.95590	20.71569	-1.24022
y	0.80391	-1.05773	-0.25382
z	-16.21583	15.20315	-1.01268
μ [Debye]			4.12060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14670539	Eh
Final Single Point Energy	-964.16957102
Nuclear Repulsion	1794.31618486	Eh
Dispersion correction	-0.022865634	Eh

Report data

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