Allethrin_CONF236_water

Title:	Allethrin_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453425
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_CONF236_water
O	0.046474	-0.082217	0.881519
O	-0.189470	-2.132470	1.746018
O	3.977333	2.385332	0.612732
C	-2.970636	0.145310	1.609433
C	-2.747450	0.050536	0.129147
C	-2.126025	-0.985476	1.045910
C	-2.329451	1.286385	2.360437
C	-4.303293	-0.261089	2.190152
C	-3.801282	-0.383224	-0.809885
C	-0.676188	-1.131654	1.267057
C	-4.158118	0.233252	-1.941313
C	1.467698	-0.105228	1.041704
C	-5.236312	-0.332569	-2.816176
C	-3.547549	1.502453	-2.452105
C	1.986503	1.267445	1.441182
C	2.146976	-0.411327	-0.269487
C	3.111277	0.482172	-0.544514
C	3.150471	1.499434	0.509388
C	1.780358	-1.612428	-1.055268
C	4.079638	0.462346	-1.685151
C	5.222575	-0.468045	-1.406873
C	5.529608	-1.522208	-2.152634
H	-2.054087	0.788427	-0.257777
H	-2.620652	-1.950715	1.063450
H	-3.041549	2.109399	2.445083
H	-2.056454	0.985831	3.373871
H	-1.440480	1.680127	1.872955
H	-4.728734	-1.138918	1.705870
H	-4.201349	-0.490132	3.252537
H	-5.023950	0.553730	2.096579
H	-4.324055	-1.299095	-0.549101
H	1.745288	-0.859196	1.781075
H	-4.865649	-0.508544	-3.829344
H	-5.628167	-1.274350	-2.432854
H	-6.070744	0.366842	-2.911702
H	-4.326435	2.229933	-2.688669
H	-2.859872	1.974468	-1.755074
H	-3.005824	1.322525	-3.383101
H	2.287249	1.333065	2.486376
H	1.235065	2.041093	1.263254
H	1.946172	-2.516582	-0.465416
H	2.356583	-1.694972	-1.973912
H	0.721187	-1.599790	-1.320780
H	3.575937	0.167611	-2.607410
H	4.463190	1.473944	-1.843319
H	5.815499	-0.244975	-0.524682
H	6.363062	-2.166407	-1.903907
H	4.961116	-1.779888	-3.038850

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	1.331239
O1	C12	1.430408
O2	C10	1.211582
O3	C18	1.216222
C4	C6	1.519738
C4	C8	1.509427
C4	C5	1.500014
C4	C7	1.509032
C5	C6	1.516557
C5	C9	1.476648
C5	H23	1.083949
C6	C10	1.473873
C6	H24	1.084735
C7	H27	1.087631
C7	H26	1.091746
C7	H25	1.091605
C8	H29	1.091565
C8	H28	1.089088
C8	H30	1.091802
C9	C11	1.336976
C9	H31	1.086333
C11	C14	1.498190
C11	C13	1.499347
C12	C15	1.520846
C12	H32	1.091876
C12	C16	1.508091
C13	H33	1.093100
C13	H34	1.089696
C13	H35	1.092967
C14	H37	1.086991
C14	H38	1.092059
C14	H36	1.091720
C15	H39	1.089580
C15	H40	1.093091
C15	C18	1.508934
C16	C19	1.481386
C16	C17	1.343077
C17	C18	1.465288
C17	C20	1.496385
C19	H43	1.092016
C19	H41	1.092206
C19	H42	1.087546
C20	H44	1.091396
C20	H45	1.093371
C20	C21	1.499790
C21	H46	1.086085
C21	C22	1.327286
C22	H47	1.082360
C22	H48	1.083956

Solvation input


CPCM Dielectric	-0.03639518Eh
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	-965.41649742	Eh
Nuclear Repulsion	1802.40662676	Eh
Electronic Energy	-2767.82312419	Eh
One Electron Energy	-4890.46973460	Eh
Two Electron Energy	2122.64661041	Eh
Potential Energy	-1926.41996198	Eh
Kinetic Energy	961.00346456	Eh
Virial Ratio	2.00459211
Dispersion correction	-0.022811515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.38061	17.46077	-1.91984
y	-0.36795	0.08032	-0.28763
z	-9.39767	8.49891	-0.89876
μ [Debye]			5.43747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41649742	Eh
Final Single Point Energy	-965.43930894
CPCM Dielectric	-0.03639518	Eh
Nuclear Repulsion	1802.40662676	Eh
Dispersion correction	-0.022811515	Eh

Report data

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