Allethrin_RS_CONF61_water

Title:	Allethrin_RS_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453856
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_CONF61_water
O	0.349753	1.177894	0.374642
O	0.991730	1.876024	2.400014
O	-3.757010	0.898952	-1.626363
C	3.215559	1.418298	-0.541596
C	3.055724	0.032235	-0.017277
C	2.650679	1.231072	0.856158
C	2.379999	1.932327	-1.688849
C	4.618862	1.981103	-0.563676
C	2.071263	-0.932275	-0.561512
C	1.265612	1.466584	1.290979
C	1.801093	-2.126081	-0.025917
C	-1.044225	1.315126	0.663400
C	2.426993	-2.631936	1.237634
C	0.818610	-3.058465	-0.665164
C	-1.777130	1.823230	-0.569893
C	-1.645628	-0.040250	0.950093
C	-2.694271	-0.294862	0.150157
C	-2.872697	0.811198	-0.796849
C	-1.094680	-0.891747	2.030979
C	-3.581485	-1.497228	0.106438
C	-3.157972	-2.417599	-1.002341
C	-3.843449	-2.623112	-2.119552
H	3.970281	-0.424594	0.348340
H	3.345342	1.458343	1.655982
H	2.236288	3.010524	-1.602628
H	2.909419	1.748586	-2.625461
H	1.399739	1.475659	-1.778909
H	4.602317	3.070780	-0.503989
H	5.220821	1.609884	0.266139
H	5.124836	1.706943	-1.491197
H	1.558196	-0.660097	-1.477987
H	-1.187511	1.977482	1.519172
H	2.924694	-1.854684	1.813439
H	3.163153	-3.409855	1.020892
H	1.674973	-3.092008	1.881509
H	0.412811	-2.656549	-1.593067
H	-0.016390	-3.262135	0.010849
H	1.278761	-4.025021	-0.886412
H	-1.123582	1.844346	-1.444941
H	-2.187100	2.825254	-0.444121
H	-1.665582	-1.807688	2.166865
H	-0.060296	-1.170290	1.816473
H	-1.082701	-0.347542	2.977395
H	-4.616554	-1.182434	-0.044432
H	-3.542344	-2.026289	1.060632
H	-2.205949	-2.920235	-0.857634
H	-3.477979	-3.293702	-2.886731
H	-4.794001	-2.137763	-2.308620

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	1.430171
O1	C10	1.327333
O2	C10	1.213512
O3	C18	1.215650
C4	C8	1.512116
C4	C7	1.509495
C4	C5	1.490513
C4	C6	1.519164
C5	H23	1.085718
C5	C9	1.481767
C5	C6	1.537583
C6	H24	1.083479
C6	C10	1.470696
C7	H26	1.091462
C7	H25	1.091144
C7	H27	1.085157
C8	H28	1.091436
C8	H29	1.090299
C8	H30	1.091544
C9	C11	1.336049
C9	H31	1.085009
C11	C14	1.497748
C11	C13	1.498066
C12	H32	1.091601
C12	C16	1.510272
C12	C15	1.521950
C13	H35	1.091685
C13	H33	1.087832
C13	H34	1.092734
C14	H38	1.093124
C14	H36	1.089593
C14	H37	1.093481
C15	H40	1.089929
C15	H39	1.092374
C15	C18	1.508637
C16	C19	1.482196
C16	C17	1.343271
C17	C18	1.466978
C17	C20	1.494906
C19	H43	1.091790
C19	H41	1.087815
C19	H42	1.092497
C20	H44	1.092348
C20	H45	1.091753
C20	C21	1.501944
C21	H46	1.086246
C21	C22	1.326753
C22	H48	1.083909
C22	H47	1.082508

Solvation input


CPCM Dielectric	-0.03822596Eh
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	-965.41259587	Eh
Nuclear Repulsion	1905.87642992	Eh
Electronic Energy	-2871.28902579	Eh
One Electron Energy	-5097.62502078	Eh
Two Electron Energy	2226.33599499	Eh
Potential Energy	-1926.42294328	Eh
Kinetic Energy	961.01034741	Eh
Virial Ratio	2.00458085
Dispersion correction	-0.027409508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.44618	-10.71884	1.72734
y	-12.28472	11.25697	-1.02775
z	-3.15815	3.65870	0.50055
μ [Debye]			5.26498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41259587	Eh
Final Single Point Energy	-965.44000538
CPCM Dielectric	-0.03822596	Eh
Nuclear Repulsion	1905.87642992	Eh
Dispersion correction	-0.027409508	Eh

Report data

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