Allethrin_RS_CONF250_gas

Title:	Allethrin_RS_CONF250_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453666
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_CONF250_gas
O	0.193588	0.877432	0.820518
O	0.731714	2.883362	1.632953
O	-3.709416	1.776292	-1.455931
C	2.932300	1.033534	-0.547312
C	3.073884	0.134460	0.640776
C	2.474938	1.516043	0.820611
C	1.927322	0.729793	-1.632865
C	4.184997	1.692556	-1.075028
C	2.318563	-1.127584	0.852175
C	1.066415	1.837926	1.142103
C	2.422033	-2.222182	0.097197
C	-1.190597	1.165331	1.015314
C	3.280788	-2.317888	-1.127259
C	1.667683	-3.473401	0.434596
C	-1.778381	2.122506	-0.018260
C	-1.941731	-0.126109	0.824665
C	-2.926867	-0.008713	-0.074509
C	-2.929418	1.353078	-0.641567
C	-1.569943	-1.336598	1.599726
C	-3.893289	-1.059790	-0.520666
C	-3.246817	-2.033096	-1.460886
C	-3.134893	-3.335891	-1.241235
H	4.084035	0.089516	1.044542
H	3.129497	2.247007	1.280712
H	1.495255	1.652021	-2.027152
H	2.427017	0.229715	-2.464017
H	1.118225	0.085098	-1.303117
H	3.950603	2.626142	-1.589012
H	4.894430	1.921495	-0.278967
H	4.690709	1.038934	-1.789317
H	1.694003	-1.175337	1.738034
H	-1.338019	1.539737	2.033687
H	2.673420	-2.506808	-2.015901
H	3.973848	-3.158322	-1.041815
H	3.869800	-1.421215	-1.306353
H	0.964965	-3.735311	-0.360657
H	1.103774	-3.377283	1.361716
H	2.345111	-4.323367	0.544874
H	-1.052828	2.378976	-0.793025
H	-2.123311	3.061486	0.413723
H	-0.673518	-1.791484	1.174362
H	-1.343079	-1.088771	2.637902
H	-2.356362	-2.088228	1.586310
H	-4.731931	-0.569114	-1.022031
H	-4.304555	-1.592788	0.340174
H	-2.845430	-1.608990	-2.375953
H	-2.657131	-3.992706	-1.955036
H	-3.522101	-3.798901	-0.341147

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	1.337084
O1	C12	1.427165
O2	C10	1.202454
O3	C18	1.204448
C4	C8	1.510644
C4	C5	1.496641
C4	C6	1.520923
C4	C7	1.510187
C5	H23	1.088785
C5	C6	1.516525
C5	C9	1.485919
C6	C10	1.480170
C6	H24	1.083720
C7	H26	1.091140
C7	H25	1.092085
C7	H27	1.085819
C8	H29	1.090606
C8	H28	1.091193
C8	H30	1.092326
C9	C11	1.333733
C9	H31	1.084943
C11	C14	1.499477
C11	C13	1.498637
C12	H32	1.094987
C12	C16	1.506110
C12	C15	1.526417
C13	H35	1.087673
C13	H34	1.092686
C13	H33	1.092827
C14	H37	1.089396
C14	H38	1.092480
C14	H36	1.093086
C15	H40	1.089619
C15	H39	1.092000
C15	C18	1.518360
C16	C17	1.338951
C16	C19	1.484665
C17	C18	1.475139
C17	C20	1.495925
C19	H42	1.091190
C19	H41	1.091528
C19	H43	1.087926
C20	H44	1.093366
C20	C21	1.499755
C20	H45	1.092828
C21	H46	1.085507
C21	C22	1.325914
C22	H48	1.083728
C22	H47	1.081284

Total SCF energy

	Value	Units
Total Energy	-965.39867216	Eh
Nuclear Repulsion	1889.48795563	Eh
Electronic Energy	-2854.88662779	Eh
One Electron Energy	-5064.75441278	Eh
Two Electron Energy	2209.86778498	Eh
Potential Energy	-1926.44567996	Eh
Kinetic Energy	961.04700779	Eh
Virial Ratio	2.00452805
Dispersion correction	-0.026810359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.15221	-13.04830	1.10392
y	-18.36603	16.86403	-1.50200
z	-5.96442	6.28499	0.32058
μ [Debye]			4.80756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39867216	Eh
Final Single Point Energy	-965.42548252
Nuclear Repulsion	1889.48795563	Eh
Dispersion correction	-0.026810359	Eh

Report data

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