Prallethrin_RR_CONF20_gas

Title:	Prallethrin_RR_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409885
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_RR_CONF20_gas
O	0.270993	-1.037836	-0.176477
O	-0.672165	-0.717046	1.833578
O	4.771475	-1.462837	-1.167881
C	-3.228006	-1.793435	0.339652
C	-3.283357	-0.313727	0.493086
C	-2.043535	-0.951707	-0.109311
C	-3.132185	-2.653131	1.576373
C	-4.010568	-2.444028	-0.776513
C	-4.158082	0.551037	-0.337780
C	-0.777940	-0.891875	0.647320
C	-3.910556	1.829997	-0.624189
C	1.586867	-0.931864	0.363296
C	-4.859207	2.647137	-1.446284
C	-2.684638	2.553348	-0.157115
C	2.532320	-1.905384	-0.327979
C	2.166641	0.435437	0.089070
C	3.379770	0.351492	-0.470543
C	3.729003	-1.058954	-0.721227
C	1.421609	1.660767	0.472319
C	4.324455	1.462317	-0.823885
C	4.685337	2.292204	0.318253
C	4.972756	2.975106	1.262240
H	-3.127147	0.031358	1.512110
H	-1.929085	-0.860380	-1.183221
H	-4.135642	-2.897653	1.929587
H	-2.603743	-2.165419	2.391564
H	-2.622818	-3.593812	1.358997
H	-5.043077	-2.622267	-0.468950
H	-3.573726	-3.409331	-1.036480
H	-4.033919	-1.838403	-1.682327
H	-5.077030	0.108773	-0.711016
H	1.553418	-1.100609	1.442777
H	2.075696	-2.320461	-1.229086
H	2.834611	-2.744160	0.298969
H	-4.366211	3.039600	-2.339206
H	-5.725837	2.070689	-1.767364
H	-5.220434	3.512501	-0.885163
H	-2.104303	2.920250	-1.007968
H	-2.956141	3.432709	0.432092
H	-2.030617	1.935180	0.454751
H	0.496717	1.740776	-0.103778
H	2.002233	2.565461	0.309588
H	1.134358	1.622865	1.524532
H	5.229696	1.025702	-1.253062
H	3.890464	2.093425	-1.605094
H	5.231283	3.568681	2.105452

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	1.341718
O1	C12	1.426222
O2	C10	1.203728
O3	C18	1.203897
C4	C7	1.509218
C4	C5	1.488671
C4	C8	1.510463
C4	C6	1.520870
C5	H23	1.087150
C5	C6	1.518901
C5	C9	1.484351
C6	H24	1.083846
C6	C10	1.475737
C7	H26	1.087037
C7	H27	1.091599
C7	H25	1.091548
C8	H29	1.090974
C8	H30	1.089874
C8	H28	1.091989
C9	H31	1.085987
C9	C11	1.333806
C11	C14	1.498089
C11	C13	1.497831
C12	C16	1.510248
C12	H32	1.093102
C12	C15	1.522985
C13	H35	1.092878
C13	H37	1.092793
C13	H36	1.089235
C14	H39	1.092774
C14	H40	1.088235
C14	H38	1.093324
C15	H33	1.092148
C15	C18	1.517609
C15	H34	1.089949
C16	C19	1.484381
C16	C17	1.338617
C17	C18	1.474505
C17	C20	1.500404
C19	H43	1.091376
C19	H42	1.087234
C19	H41	1.092572
C20	C21	1.457198
C20	H45	1.094044
C20	H44	1.092834
C21	C22	1.200032
C22	H46	1.063096

Total SCF energy

	Value	Units
Total Energy	-964.14947081	Eh
Nuclear Repulsion	1768.93173143	Eh
Electronic Energy	-2733.08120223	Eh
One Electron Energy	-4822.32020515	Eh
Two Electron Energy	2089.23900292	Eh
Potential Energy	-1923.97014475	Eh
Kinetic Energy	959.82067394	Eh
Virial Ratio	2.00451001
Dispersion correction	-0.022289786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.18094	26.63972	-1.54122
y	5.65204	-5.09880	0.55323
z	-1.67453	1.44776	-0.22677
μ [Debye]			4.20193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14947081	Eh
Final Single Point Energy	-964.17176059
Nuclear Repulsion	1768.93173143	Eh
Dispersion correction	-0.022289786	Eh

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