Allethrin_CONF266_gas

Title:	Allethrin_CONF266_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453271
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_CONF266_gas
O	-0.001510	0.715363	0.222025
O	-0.911629	2.751658	0.350949
O	4.337327	1.484704	-1.111641
C	-2.401124	0.397021	-1.811489
C	-2.442150	-0.523664	-0.635033
C	-2.261321	0.959244	-0.407951
C	-1.204060	0.346951	-2.729566
C	-3.686560	0.739941	-2.525068
C	-3.691854	-1.204715	-0.208322
C	-1.012919	1.584095	0.086066
C	-4.037532	-1.449360	1.056346
C	1.247882	1.231321	0.679160
C	-5.305769	-2.172633	1.393518
C	-3.200451	-1.039783	2.229735
C	2.056312	1.944107	-0.400352
C	2.090099	0.051081	1.088039
C	3.289365	0.059285	0.493062
C	3.379674	1.199818	-0.439248
C	1.565363	-0.936872	2.064466
C	4.408154	-0.920295	0.649603
C	4.225325	-2.100475	-0.258618
C	4.106471	-3.356580	0.148694
H	-1.538951	-1.113343	-0.501536
H	-3.133830	1.500768	-0.059504
H	-0.300233	0.009065	-2.226385
H	-1.394820	-0.346307	-3.550709
H	-1.003364	1.326585	-3.168006
H	-4.536006	0.799792	-1.844863
H	-3.599011	1.703379	-3.029556
H	-3.920452	-0.010391	-3.283256
H	-4.348856	-1.555191	-0.999435
H	1.070101	1.884652	1.539575
H	-5.873850	-2.439227	0.503030
H	-5.099045	-3.091500	1.948022
H	-5.948215	-1.561628	2.032647
H	-2.278089	-0.540526	1.940766
H	-3.755524	-0.366971	2.888611
H	-2.932964	-1.911490	2.832682
H	2.207732	3.003647	-0.195399
H	1.573351	1.877421	-1.377624
H	1.182513	-0.437597	2.957046
H	2.321826	-1.656337	2.369061
H	0.731482	-1.493869	1.633380
H	5.347339	-0.415949	0.405999
H	4.484881	-1.255775	1.686058
H	4.185611	-1.877085	-1.320186
H	3.975879	-4.169162	-0.552933
H	4.146102	-3.624927	1.197856

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	1.426943
O1	C10	1.340197
O2	C10	1.201510
O3	C18	1.204314
C4	C8	1.509680
C4	C6	1.518407
C4	C7	1.509415
C4	C5	1.494454
C5	C9	1.485824
C5	H23	1.086881
C5	C6	1.511053
C6	C10	1.480878
C6	H24	1.084406
C7	H26	1.091454
C7	H27	1.091875
C7	H25	1.088238
C8	H28	1.089871
C8	H29	1.091048
C8	H30	1.092041
C9	H31	1.086437
C9	C11	1.333690
C11	C13	1.498410
C11	C14	1.498432
C12	C16	1.506479
C12	H32	1.094880
C12	C15	1.525441
C13	H35	1.092955
C13	H34	1.092944
C13	H33	1.089384
C14	H37	1.093115
C14	H36	1.087894
C14	H38	1.093146
C15	H39	1.089752
C15	C18	1.518804
C15	H40	1.092135
C16	C17	1.338770
C16	C19	1.484860
C17	C18	1.475864
C17	C20	1.495249
C19	H42	1.087494
C19	H41	1.092039
C19	H43	1.091530
C20	H44	1.093516
C20	C21	1.500372
C20	H45	1.092096
C21	H46	1.085545
C21	C22	1.325831
C22	H48	1.083661
C22	H47	1.081492

Total SCF energy

	Value	Units
Total Energy	-965.40306144	Eh
Nuclear Repulsion	1831.44090266	Eh
Electronic Energy	-2796.84396410	Eh
One Electron Energy	-4948.64289197	Eh
Two Electron Energy	2151.79892787	Eh
Potential Energy	-1926.44799321	Eh
Kinetic Energy	961.04493177	Eh
Virial Ratio	2.00453478
Dispersion correction	-0.024250675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.38065	16.26189	-1.11876
y	-14.79341	13.52375	-1.26966
z	1.79313	-1.09202	0.70111
μ [Debye]			4.65586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40306144	Eh
Final Single Point Energy	-965.42731211
Nuclear Repulsion	1831.44090266	Eh
Dispersion correction	-0.024250675	Eh

Report data

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