Allethrin_RS_CONF209_gas

Title:	Allethrin_RS_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453653
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_CONF209_gas
O	-0.009483	1.033660	0.710867
O	1.161854	2.423163	-0.584674
O	-2.746758	-1.061458	-2.066363
C	3.709065	1.094668	0.539958
C	2.978550	-0.189895	0.278493
C	2.281957	0.974606	0.983961
C	4.129307	1.992928	-0.599409
C	4.728655	1.063494	1.656301
C	2.545623	-0.605999	-1.078559
C	1.131824	1.587317	0.275332
C	1.628975	-1.545228	-1.326801
C	-1.208698	1.402746	0.024694
C	0.895446	-2.286658	-0.250443
C	1.273714	-1.941598	-2.727953
C	-1.316132	0.771810	-1.359521
C	-2.341660	0.800248	0.816650
C	-3.013118	-0.121968	0.116219
C	-2.412417	-0.266076	-1.225536
C	-2.578322	1.224445	2.219560
C	-4.156058	-0.968123	0.559127
C	-3.765391	-2.155617	1.393795
C	-2.547825	-2.451725	1.826529
H	3.231411	-1.009874	0.944445
H	2.105801	0.830189	2.045472
H	4.218331	3.024266	-0.256855
H	5.109498	1.678257	-0.963052
H	3.442404	1.995619	-1.439325
H	4.887134	2.061744	2.067908
H	4.419186	0.413250	2.476112
H	5.689186	0.697534	1.289864
H	3.026078	-0.123607	-1.923268
H	-1.285428	2.493758	-0.011165
H	1.026279	-1.846604	0.736018
H	1.228388	-3.327021	-0.204885
H	-0.175588	-2.319136	-0.463011
H	1.826666	-1.366133	-3.469460
H	0.205372	-1.806202	-2.917043
H	1.484360	-3.000188	-2.899494
H	-0.383624	0.319235	-1.697892
H	-1.599407	1.504940	-2.116956
H	-3.453816	0.746211	2.653625
H	-1.718236	0.974810	2.843398
H	-2.706967	2.307439	2.280990
H	-4.694218	-1.327295	-0.322677
H	-4.879077	-0.367305	1.120808
H	-4.587051	-2.817677	1.648557
H	-2.369331	-3.336375	2.421969
H	-1.686200	-1.835765	1.602160

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	1.430096
O1	C10	1.341197
O2	C10	1.199646
O3	C18	1.204743
C4	C8	1.512203
C4	C6	1.499397
C4	C7	1.510507
C4	C5	1.500706
C5	C9	1.483967
C5	H23	1.086184
C5	C6	1.529376
C6	C10	1.483366
C6	H24	1.085676
C7	H25	1.090379
C7	H26	1.091801
C7	H27	1.085035
C8	H30	1.091248
C8	H28	1.091347
C8	H29	1.091182
C9	C11	1.335672
C9	H31	1.084930
C11	C13	1.498776
C11	C14	1.498848
C12	H32	1.094295
C12	C15	1.525016
C12	C16	1.507913
C13	H33	1.088058
C13	H34	1.093289
C13	H35	1.092407
C14	H38	1.092891
C14	H36	1.089380
C14	H37	1.093363
C15	H40	1.091527
C15	H39	1.090362
C15	C18	1.515586
C16	C17	1.338634
C16	C19	1.484624
C17	C18	1.477131
C17	C20	1.489449
C19	H42	1.091439
C19	H43	1.092337
C19	H41	1.087938
C20	H45	1.095091
C20	H44	1.093709
C20	C21	1.503141
C21	C22	1.325672
C21	H46	1.085519
C22	H48	1.082657
C22	H47	1.081210

Total SCF energy

	Value	Units
Total Energy	-965.40079937	Eh
Nuclear Repulsion	1913.55321464	Eh
Electronic Energy	-2878.95401401	Eh
One Electron Energy	-5113.40073209	Eh
Two Electron Energy	2234.44671808	Eh
Potential Energy	-1926.44764446	Eh
Kinetic Energy	961.04684509	Eh
Virial Ratio	2.00453043
Dispersion correction	-0.027874298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.72207	-10.63681	0.08525
y	-6.14552	6.31266	0.16714
z	5.08560	-3.72029	1.36531
μ [Debye]			3.50295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40079937	Eh
Final Single Point Energy	-965.42867367
Nuclear Repulsion	1913.55321464	Eh
Dispersion correction	-0.027874298	Eh

Report data

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