Allethrin_RS_CONF63_gas

Title:	Allethrin_RS_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453678
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_CONF63_gas
O	-0.416621	0.420253	0.430462
O	0.619263	-1.547450	0.171337
O	-4.753243	1.403909	1.535249
C	2.867999	0.187572	-1.134032
C	3.251844	0.117273	0.311092
C	1.829216	0.515434	-0.078180
C	2.776037	-1.069654	-1.963035
C	3.371887	1.374359	-1.921937
C	3.569499	-1.145449	1.003304
C	0.656378	-0.344067	0.181571
C	4.618047	-1.356992	1.803646
C	-1.666637	-0.210099	0.717697
C	5.668486	-0.345066	2.150173
C	4.821564	-2.697538	2.445649
C	-2.455550	0.637302	1.707119
C	-2.528319	-0.264386	-0.521684
C	-3.719546	0.317829	-0.329970
C	-3.796962	0.870471	1.035961
C	-2.039289	-0.920034	-1.761669
C	-4.842157	0.457070	-1.299115
C	-4.677988	1.577103	-2.287535
C	-3.624587	2.371436	-2.415855
H	3.818046	0.973881	0.659683
H	1.610544	1.570752	0.034860
H	3.761515	-1.306869	-2.367166
H	2.426872	-1.936537	-1.411749
H	2.100902	-0.920431	-2.807873
H	2.712511	1.594502	-2.763520
H	3.438562	2.274799	-1.309767
H	4.366936	1.173179	-2.322921
H	2.891208	-1.973628	0.844367
H	-1.487061	-1.220134	1.094734
H	5.693014	-0.168452	3.228323
H	5.535965	0.617266	1.661301
H	6.659565	-0.714570	1.875976
H	5.781697	-3.132086	2.155637
H	4.038342	-3.404278	2.175538
H	4.835072	-2.613244	3.535447
H	-1.966748	1.597447	1.883265
H	-2.586647	0.160201	2.678593
H	-1.206475	-0.359546	-2.192164
H	-1.666195	-1.923472	-1.553288
H	-2.815498	-0.979414	-2.521927
H	-5.771009	0.616304	-0.744011
H	-4.986584	-0.477915	-1.850746
H	-5.526374	1.723710	-2.948679
H	-3.606833	3.153736	-3.161944
H	-2.749750	2.282530	-1.784646

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	1.340693
O1	C12	1.429121
O2	C10	1.203999
O3	C18	1.203461
C4	C6	1.517032
C4	C8	1.511013
C4	C5	1.496884
C4	C7	1.508748
C5	C6	1.527722
C5	H23	1.084379
C5	C9	1.474628
C6	H24	1.083647
C6	C10	1.477079
C7	H25	1.091219
C7	H27	1.091708
C7	H26	1.085043
C8	H29	1.090867
C8	H30	1.091505
C8	H28	1.091559
C9	C11	1.335946
C9	H31	1.082229
C11	C14	1.500217
C11	C13	1.499166
C12	H32	1.092966
C12	C16	1.510466
C12	C15	1.522967
C13	H35	1.092682
C13	H34	1.087493
C13	H33	1.092795
C14	H38	1.093137
C14	H36	1.093066
C14	H37	1.088980
C15	C18	1.517961
C15	H39	1.091711
C15	H40	1.090217
C16	C17	1.339683
C16	C19	1.485459
C17	C20	1.489592
C17	C18	1.475525
C19	H41	1.092269
C19	H42	1.090646
C19	H43	1.088126
C20	H44	1.093738
C20	C21	1.502797
C20	H45	1.095150
C21	C22	1.325551
C21	H46	1.085525
C22	H47	1.081183
C22	H48	1.082437

Total SCF energy

	Value	Units
Total Energy	-965.40401235	Eh
Nuclear Repulsion	1802.27501069	Eh
Electronic Energy	-2767.67902305	Eh
One Electron Energy	-4890.63409084	Eh
Two Electron Energy	2122.95506779	Eh
Potential Energy	-1926.44347656	Eh
Kinetic Energy	961.03946421	Eh
Virial Ratio	2.00454149
Dispersion correction	-0.022860047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.53244	-22.29892	1.23352
y	-3.33031	3.16754	-0.16278
z	-7.22277	6.48471	-0.73806
μ [Debye]			3.67710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40401235	Eh
Final Single Point Energy	-965.4268724
Nuclear Repulsion	1802.27501069	Eh
Dispersion correction	-0.022860047	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License