Allethrin_RS_CONF53_water

Title:	Allethrin_RS_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453852
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_CONF53_water
O	-0.112405	0.423001	0.396996
O	1.095839	-1.336841	-0.284821
O	-4.467121	0.583273	1.913365
C	3.204864	0.797958	-1.145458
C	3.533903	0.458687	0.264488
C	2.097583	0.837116	-0.105506
C	3.237126	-0.259753	-2.219203
C	3.628038	2.157159	-1.650695
C	3.909537	-0.912748	0.691553
C	1.019184	-0.157246	-0.028151
C	3.643351	-1.433374	1.891877
C	-1.282689	-0.371623	0.606834
C	2.860798	-0.708125	2.943446
C	4.078027	-2.818405	2.259510
C	-2.078679	0.174716	1.783245
C	-2.219052	-0.278402	-0.571808
C	-3.460470	0.068431	-0.193944
C	-3.483849	0.312056	1.250935
C	-1.755961	-0.582598	-1.946408
C	-4.668383	0.221552	-1.064850
C	-4.615251	1.488679	-1.865886
C	-4.653972	1.538611	-3.191598
H	4.017127	1.252639	0.828752
H	1.793770	1.830915	0.200629
H	2.535966	-0.015855	-3.019257
H	4.235249	-0.294022	-2.659682
H	3.004187	-1.260132	-1.865819
H	3.618404	2.905896	-0.857835
H	4.640444	2.116081	-2.056876
H	2.964733	2.503333	-2.445545
H	4.461227	-1.515472	-0.024269
H	-1.000614	-1.413955	0.770913
H	1.863943	-1.146579	3.048023
H	2.734796	0.352247	2.731925
H	3.340932	-0.801913	3.919899
H	4.727333	-2.805748	3.138401
H	4.614923	-3.311035	1.449053
H	3.217216	-3.439110	2.521809
H	-1.717186	1.161302	2.083023
H	-2.047546	-0.466590	2.663859
H	-1.168318	-1.500785	-1.969027
H	-2.584808	-0.684614	-2.643752
H	-1.109685	0.217564	-2.317362
H	-5.560506	0.228674	-0.432724
H	-4.763403	-0.636077	-1.734205
H	-4.536006	2.410171	-1.296633
H	-4.614487	2.480134	-3.724095
H	-4.731220	0.640420	-3.793785

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	1.430043
O1	C10	1.340869
O2	C10	1.209628
O3	C18	1.216222
C4	C5	1.487051
C4	C6	1.519574
C4	C7	1.507555
C4	C8	1.510552
C5	H23	1.087317
C5	C6	1.530725
C5	C9	1.484695
C6	H24	1.083355
C6	C10	1.468906
C7	H26	1.091534
C7	H25	1.091420
C7	H27	1.086232
C8	H29	1.091621
C8	H30	1.091603
C8	H28	1.090563
C9	H31	1.086296
C9	C11	1.335172
C11	C14	1.497467
C11	C13	1.498056
C12	H32	1.092220
C12	C15	1.521851
C12	C16	1.508199
C13	H33	1.094028
C13	H35	1.092147
C13	H34	1.088580
C14	H38	1.093193
C14	H36	1.092798
C14	H37	1.089854
C15	H40	1.089827
C15	C18	1.508880
C15	H39	1.092655
C16	C17	1.343203
C16	C19	1.482064
C17	C20	1.496989
C17	C18	1.465461
C19	H43	1.093407
C19	H41	1.090368
C19	H42	1.087972
C20	H44	1.093397
C20	C21	1.500031
C20	H45	1.092059
C21	H46	1.086037
C21	C22	1.327217
C22	H48	1.084133
C22	H47	1.082394

Solvation input


CPCM Dielectric	-0.03541632Eh
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	-965.41426137	Eh
Nuclear Repulsion	1825.39884341	Eh
Electronic Energy	-2790.81310478	Eh
One Electron Energy	-4937.24669439	Eh
Two Electron Energy	2146.43358961	Eh
Potential Energy	-1926.41475134	Eh
Kinetic Energy	961.00048997	Eh
Virial Ratio	2.00459289
Dispersion correction	-0.023805234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.91289	-15.21721	1.69568
y	-1.11619	1.43572	0.31954
z	-6.77675	5.88100	-0.89575
μ [Debye]			4.94169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41426137	Eh
Final Single Point Energy	-965.43806661
CPCM Dielectric	-0.03541632	Eh
Nuclear Repulsion	1825.39884341	Eh
Dispersion correction	-0.023805234	Eh

Report data

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