Allethrin_RS_CONF232_gas

Title:	Allethrin_RS_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453660
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_CONF232_gas
O	0.016597	1.093961	0.823521
O	1.139062	2.501947	-0.495487
O	-2.771313	-0.957444	-1.900550
C	3.718976	1.103118	0.467448
C	2.950639	-0.158300	0.203462
C	2.313869	0.997241	0.978719
C	4.103127	2.031414	-0.660582
C	4.789371	1.016428	1.532258
C	2.439327	-0.524486	-1.140776
C	1.140535	1.645544	0.344750
C	1.485728	-1.432963	-1.365148
C	-1.214394	1.479930	0.205708
C	0.790055	-2.185509	-0.270915
C	1.050928	-1.783853	-2.756359
C	-1.377666	0.906932	-1.197910
C	-2.296537	0.820256	1.024637
C	-2.957387	-0.111381	0.326589
C	-2.421607	-0.180249	-1.048505
C	-2.483102	1.204150	2.447407
C	-4.008981	-1.068227	0.784864
C	-3.358914	-2.328473	1.282846
C	-3.349667	-3.480572	0.628130
H	3.218716	-1.003537	0.830723
H	2.187803	0.822319	2.042698
H	4.231870	3.048101	-0.287516
H	5.057588	1.709805	-1.082442
H	3.376121	2.077664	-1.464761
H	4.976366	1.995301	1.978137
H	4.512135	0.333770	2.337746
H	5.728478	0.658922	1.105891
H	2.889565	-0.031074	-1.995824
H	-1.303215	2.570532	0.222570
H	0.974760	-1.769367	0.716890
H	1.109306	-3.231411	-0.263886
H	-0.290441	-2.198636	-0.429064
H	1.576974	-1.198727	-3.510182
H	-0.022909	-1.625168	-2.886581
H	1.232734	-2.841074	-2.966006
H	-0.451108	0.510911	-1.614108
H	-1.737073	1.662501	-1.899229
H	-2.600601	2.285675	2.544519
H	-3.352454	0.726948	2.896304
H	-1.605793	0.930619	3.036542
H	-4.677904	-1.298030	-0.046038
H	-4.616474	-0.621597	1.575923
H	-2.835387	-2.247445	2.230665
H	-2.842648	-4.350210	1.023439
H	-3.836708	-3.591523	-0.332074

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	1.430386
O1	C10	1.340411
O2	C10	1.199761
O3	C18	1.205117
C4	C8	1.512310
C4	C6	1.498978
C4	C7	1.510549
C4	C5	1.500402
C5	C9	1.484085
C5	H23	1.086162
C5	C6	1.530286
C6	C10	1.482878
C6	H24	1.085607
C7	H25	1.090599
C7	H26	1.091968
C7	H27	1.085072
C8	H30	1.091568
C8	H28	1.091773
C8	H29	1.091647
C9	C11	1.336048
C9	H31	1.085024
C11	C13	1.499211
C11	C14	1.499214
C12	H32	1.094343
C12	C15	1.524837
C12	C16	1.508923
C13	H33	1.087680
C13	H34	1.093564
C13	H35	1.092087
C14	H38	1.093033
C14	H36	1.089654
C14	H37	1.093282
C15	H40	1.091745
C15	H39	1.090212
C15	C18	1.514628
C16	C17	1.338634
C16	C19	1.485414
C17	C18	1.477392
C17	C20	1.493794
C19	H43	1.091591
C19	H41	1.092215
C19	H42	1.088579
C20	C21	1.502928
C20	H45	1.092841
C20	H44	1.091176
C21	C22	1.325168
C21	H46	1.085821
C22	H47	1.081484
C22	H48	1.082364

Total SCF energy

	Value	Units
Total Energy	-965.39993970	Eh
Nuclear Repulsion	1909.38681283	Eh
Electronic Energy	-2874.78675253	Eh
One Electron Energy	-5105.18362459	Eh
Two Electron Energy	2230.39687206	Eh
Potential Energy	-1926.44660769	Eh
Kinetic Energy	961.04666799	Eh
Virial Ratio	2.00452972
Dispersion correction	-0.027510451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.12727	-9.95709	0.17019
y	-7.10175	7.21373	0.11197
z	3.50069	-2.11809	1.38260
μ [Debye]			3.55223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.3999397	Eh
Final Single Point Energy	-965.42745015
Nuclear Repulsion	1909.38681283	Eh
Dispersion correction	-0.027510451	Eh

Report data

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