Allethrin_RS_CONF97_gas

Title:	Allethrin_RS_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453687
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_CONF97_gas
O	-0.093647	0.328705	0.276286
O	1.182113	-1.156864	-0.815775
O	-4.520639	-0.130632	1.561319
C	3.334855	1.061945	-0.895181
C	3.525001	0.390311	0.419946
C	2.132968	0.881448	0.010122
C	3.470620	0.291323	-2.185536
C	3.827806	2.486472	-1.011916
C	3.842398	-1.051852	0.551648
C	1.065565	-0.104744	-0.246234
C	3.645633	-1.773226	1.655121
C	-1.241241	-0.516244	0.199666
C	3.010401	-1.225412	2.896412
C	4.039159	-3.216887	1.723334
C	-2.101066	-0.349045	1.445792
C	-2.139753	-0.116218	-0.946764
C	-3.406816	0.058624	-0.547393
C	-3.506376	-0.134009	0.912855
C	-1.594985	-0.000763	-2.324283
C	-4.610535	0.431634	-1.349521
C	-4.829923	1.916926	-1.305723
C	-5.811188	2.512488	-0.643612
H	3.965531	1.015867	1.191905
H	1.788242	1.776714	0.514601
H	4.516766	0.286854	-2.497888
H	3.132541	-0.737737	-2.119137
H	2.896471	0.775619	-2.977382
H	3.727488	3.032904	-0.073165
H	4.882452	2.504365	-1.292388
H	3.271181	3.032994	-1.775161
H	4.287490	-1.539683	-0.308527
H	-0.919326	-1.552760	0.067051
H	2.698734	-0.187454	2.796591
H	3.692836	-1.292334	3.747544
H	2.126493	-1.810351	3.163162
H	3.170558	-3.849361	1.922686
H	4.748463	-3.395186	2.535566
H	4.496745	-3.560319	0.796664
H	-1.798265	0.535504	2.010520
H	-2.060807	-1.199346	2.126503
H	-2.378068	0.167444	-3.061300
H	-0.893118	0.833257	-2.393179
H	-1.040701	-0.898275	-2.601854
H	-5.483659	-0.082301	-0.942811
H	-4.496063	0.101131	-2.384998
H	-4.100234	2.519373	-1.838672
H	-5.911979	3.589177	-0.629503
H	-6.542383	1.945279	-0.081889

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	1.427159
O1	C10	1.343383
O2	C10	1.202047
O3	C18	1.203847
C4	C8	1.511921
C4	C5	1.488894
C4	C6	1.515482
C4	C7	1.509075
C5	H23	1.086880
C5	C6	1.531968
C5	C9	1.482538
C6	H24	1.083899
C6	C10	1.475684
C7	H25	1.091790
C7	H27	1.091426
C7	H26	1.085205
C8	H28	1.090828
C8	H29	1.091450
C8	H30	1.091357
C9	H31	1.084429
C9	C11	1.332948
C11	C14	1.497889
C11	C13	1.498140
C12	H32	1.093426
C12	C15	1.523182
C12	C16	1.510512
C13	H33	1.088328
C13	H35	1.092979
C13	H34	1.092988
C14	H36	1.092809
C14	H37	1.092988
C14	H38	1.089058
C15	H40	1.089954
C15	C18	1.518275
C15	H39	1.092261
C16	C17	1.339968
C16	C19	1.485820
C17	C20	1.493816
C17	C18	1.476260
C19	H43	1.090781
C19	H42	1.092224
C19	H41	1.088442
C20	C21	1.502046
C20	H45	1.092954
C20	H44	1.091736
C21	C22	1.325129
C21	H46	1.086012
C22	H47	1.081488
C22	H48	1.082546

Total SCF energy

	Value	Units
Total Energy	-965.40197819	Eh
Nuclear Repulsion	1815.73460501	Eh
Electronic Energy	-2781.13658320	Eh
One Electron Energy	-4917.72626006	Eh
Two Electron Energy	2136.58967685	Eh
Potential Energy	-1926.44801365	Eh
Kinetic Energy	961.04603546	Eh
Virial Ratio	2.00453250
Dispersion correction	-0.023165607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.04229	-15.81828	1.22400
y	1.45120	-1.06912	0.38208
z	-3.22988	2.73327	-0.49661
μ [Debye]			3.49512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40197819	Eh
Final Single Point Energy	-965.4251438
Nuclear Repulsion	1815.73460501	Eh
Dispersion correction	-0.023165607	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License