Allethrin_CONF131_water

Title:	Allethrin_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453390
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_CONF131_water
O	0.315438	1.786728	0.202222
O	0.289009	-0.277967	-0.663656
O	4.490233	0.635267	-1.682200
C	-2.632914	0.679764	-1.464591
C	-2.693726	-0.308606	-0.338959
C	-1.764317	0.883166	-0.233065
C	-2.020335	0.235422	-2.769349
C	-3.749429	1.678468	-1.645714
C	-3.842085	-0.396770	0.587048
C	-0.303405	0.700922	-0.270706
C	-4.537121	-1.499295	0.886344
C	1.742581	1.827349	0.267853
C	-5.671307	-1.448973	1.865457
C	-4.277641	-2.855975	0.306441
C	2.472927	1.840264	-1.071170
C	2.359419	0.692777	1.043389
C	3.440064	0.197930	0.418743
C	3.597653	0.848719	-0.882913
C	1.810629	0.280914	2.356756
C	4.330835	-0.907999	0.888700
C	3.721814	-2.238412	0.554545
C	3.311844	-3.124080	1.454264
H	-2.189030	-1.244708	-0.554219
H	-2.093329	1.687024	0.416587
H	-1.294611	-0.566459	-2.652772
H	-2.806428	-0.133841	-3.430393
H	-1.529418	1.067292	-3.278123
H	-4.573289	1.232954	-2.206433
H	-4.148121	2.043538	-0.700298
H	-3.397178	2.543509	-2.210592
H	-4.137099	0.531440	1.068410
H	1.930545	2.755348	0.811912
H	-5.500784	-2.136861	2.697632
H	-5.817048	-0.450827	2.277978
H	-6.607700	-1.760975	1.395425
H	-3.986310	-3.563259	1.088525
H	-5.190077	-3.256875	-0.143480
H	-3.502771	-2.868022	-0.458314
H	2.868976	2.825154	-1.321636
H	1.842321	1.529254	-1.906089
H	2.547143	-0.250301	2.957388
H	0.957083	-0.389506	2.222471
H	1.453595	1.141598	2.923801
H	5.308075	-0.815185	0.407663
H	4.495791	-0.833985	1.965319
H	3.599204	-2.452373	-0.503256
H	2.861983	-4.062863	1.157423
H	3.411836	-2.945729	2.518803

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	1.336264
O1	C12	1.429229
O2	C10	1.209788
O3	C18	1.217013
C4	C5	1.499207
C4	C8	1.508914
C4	C6	1.520687
C4	C7	1.508339
C5	C6	1.515036
C5	H23	1.085054
C5	C9	1.477833
C6	C10	1.472716
C6	H24	1.084659
C7	H26	1.091456
C7	H27	1.091723
C7	H25	1.087786
C8	H29	1.089056
C8	H30	1.091542
C8	H28	1.091620
C9	C11	1.337241
C9	H31	1.086424
C11	C13	1.499191
C11	C14	1.498065
C12	H32	1.092022
C12	C16	1.506386
C12	C15	1.525305
C13	H33	1.093061
C13	H34	1.089821
C13	H35	1.093210
C14	H38	1.088769
C14	H37	1.093476
C14	H36	1.093974
C15	H39	1.090686
C15	H40	1.091550
C15	C18	1.511162
C16	C17	1.342702
C16	C19	1.481801
C17	C18	1.463786
C17	C20	1.495798
C19	H43	1.090775
C19	H41	1.088761
C19	H42	1.093634
C20	C21	1.500855
C20	H44	1.093165
C20	H45	1.091695
C21	H46	1.086165
C21	C22	1.327395
C22	H47	1.082499
C22	H48	1.083998

Solvation input


CPCM Dielectric	-0.03853838Eh
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	-965.41611751	Eh
Nuclear Repulsion	1822.04065236	Eh
Electronic Energy	-2787.45676987	Eh
One Electron Energy	-4930.96316379	Eh
Two Electron Energy	2143.50639393	Eh
Potential Energy	-1926.40515682	Eh
Kinetic Energy	960.98903931	Eh
Virial Ratio	2.00460679
Dispersion correction	-0.023157850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.78870	21.55223	-2.23647
y	-8.79972	9.84937	1.04965
z	4.73677	-2.91711	1.81966
μ [Debye]			7.79911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41611751	Eh
Final Single Point Energy	-965.43927536
CPCM Dielectric	-0.03853838	Eh
Nuclear Repulsion	1822.04065236	Eh
Dispersion correction	-0.023157850	Eh

Report data

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