Allethrin_RR_CONF218_water

Title:	Allethrin_RR_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453585
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_RR_CONF218_water
O	0.130837	-0.833017	0.152273
O	1.019754	-2.836604	0.568457
O	-4.268069	-1.216196	1.566956
C	2.607633	0.004130	1.933326
C	2.580654	0.568569	0.551623
C	2.405395	-0.924644	0.745491
C	3.924960	-0.145667	2.653436
C	1.454297	0.304326	2.859636
C	3.780708	1.102721	-0.139479
C	1.137154	-1.633031	0.490122
C	3.842546	1.343503	-1.452289
C	-1.142634	-1.417975	-0.133535
C	5.061379	1.942879	-2.082550
C	2.714375	1.053526	-2.394686
C	-1.953117	-1.775034	1.103491
C	-1.947457	-0.372173	-0.854660
C	-3.150424	-0.181449	-0.277281
C	-3.270505	-1.070571	0.889174
C	-1.399236	0.257984	-2.078393
C	-4.251519	0.685426	-0.673630
C	-4.128789	1.885856	-1.245312
C	-5.277203	2.746926	-1.640369
H	1.660088	1.090222	0.309474
H	3.264423	-1.547823	0.521565
H	4.202775	0.788830	3.145007
H	3.851956	-0.914227	3.424918
H	4.739353	-0.427649	1.986512
H	0.523924	0.508884	2.332486
H	1.278525	-0.524306	3.548380
H	1.684293	1.186111	3.460526
H	4.646849	1.339456	0.471375
H	-1.003849	-2.282162	-0.789536
H	4.816765	2.876047	-2.596647
H	5.840583	2.155746	-1.351096
H	5.479705	1.275306	-2.840032
H	2.278131	1.981041	-2.775380
H	3.074996	0.504026	-3.267290
H	1.913154	0.470311	-1.943576
H	-1.489128	-1.389437	2.015214
H	-2.095428	-2.847405	1.235515
H	-2.191027	0.594259	-2.747495
H	-0.754160	-0.435915	-2.618589
H	-0.793150	1.133300	-1.831874
H	-5.248729	0.314712	-0.451904
H	-3.140415	2.296962	-1.425504
H	-6.235547	2.278442	-1.417959
H	-5.238026	3.709517	-1.125779
H	-5.246055	2.969900	-2.709134

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	1.329225
O1	C12	1.430241
O2	C10	1.211820
O3	C18	1.214796
C4	C8	1.509421
C4	C7	1.508757
C4	C5	1.492790
C4	C6	1.521339
C5	C6	1.515911
C5	C9	1.484274
C5	H23	1.085449
C6	C10	1.474944
C6	H24	1.084631
C7	H25	1.091837
C7	H26	1.091420
C7	H27	1.089742
C8	H29	1.091739
C8	H30	1.091564
C8	H28	1.088726
C9	C11	1.336140
C9	H31	1.085996
C11	C14	1.498322
C11	C13	1.497342
C12	H32	1.093809
C12	C16	1.503816
C12	C15	1.521383
C13	H33	1.093130
C13	H35	1.092900
C13	H34	1.089723
C14	H36	1.093399
C14	H37	1.092445
C14	H38	1.088850
C15	H40	1.089799
C15	H39	1.093256
C15	C18	1.509209
C16	C19	1.481609
C16	C17	1.347914
C17	C18	1.471589
C17	C20	1.456357
C19	H43	1.092836
C19	H41	1.089822
C19	H42	1.090610
C20	C21	1.335258
C20	H44	1.086747
C21	H45	1.085523
C21	C22	1.488747
C22	H46	1.089664
C22	H48	1.092221
C22	H47	1.092208

Solvation input


CPCM Dielectric	-0.03708308Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42253698	Eh
Nuclear Repulsion	1818.93123543	Eh
Electronic Energy	-2784.35377241	Eh
One Electron Energy	-4923.60982898	Eh
Two Electron Energy	2139.25605657	Eh
Potential Energy	-1926.43524664	Eh
Kinetic Energy	961.01270966	Eh
Virial Ratio	2.00458873
Dispersion correction	-0.023546858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.63735	-13.08497	1.55238
y	16.65124	-14.59511	2.05613
z	-7.60397	5.87737	-1.72660
μ [Debye]			7.88313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42253698	Eh
Final Single Point Energy	-965.44608384
CPCM Dielectric	-0.03708308	Eh
Nuclear Repulsion	1818.93123543	Eh
Dispersion correction	-0.023546858	Eh

Report data

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