Allethrin_CONF70_water

Title:	Allethrin_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453461
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_CONF70_water
O	0.348216	0.487211	-0.082516
O	-0.836818	0.315909	1.813238
O	4.589575	2.010881	-0.897867
C	-2.615906	-1.548256	0.009192
C	-3.268842	-0.208026	0.150361
C	-1.816369	-0.289077	-0.285358
C	-2.345304	-2.353031	1.256053
C	-2.936023	-2.411189	-1.187100
C	-4.268632	0.308200	-0.804069
C	-0.753805	0.191054	0.612266
C	-5.408613	0.913721	-0.458358
C	1.515998	0.963822	0.595740
C	-6.355473	1.432634	-1.496048
C	-5.819256	1.123017	0.975858
C	2.243970	1.974179	-0.278475
C	2.500587	-0.163141	0.800431
C	3.706548	0.136050	0.290718
C	3.653092	1.445368	-0.367597
C	2.098177	-1.393621	1.522279
C	4.959937	-0.678585	0.285965
C	5.132885	-1.361682	-1.039667
C	6.073889	-1.060275	-1.925258
H	-3.406128	0.107895	1.179837
H	-1.626353	-0.113568	-1.338288
H	-2.255747	-1.743868	2.153021
H	-3.167205	-3.052547	1.419840
H	-1.430346	-2.941166	1.150597
H	-2.143816	-3.144778	-1.348515
H	-3.865604	-2.960183	-1.021468
H	-3.045099	-1.838959	-2.107508
H	-4.042285	0.194051	-1.859946
H	1.237857	1.395707	1.559028
H	-7.340690	0.969788	-1.396238
H	-6.509724	2.508680	-1.379576
H	-5.996977	1.251294	-2.509258
H	-6.797103	1.599290	1.040308
H	-5.881162	0.182604	1.525961
H	-5.114986	1.760834	1.513813
H	2.230889	2.983563	0.132978
H	1.813470	2.024936	-1.281066
H	1.311813	-1.923237	0.978639
H	1.691741	-1.147100	2.505073
H	2.929335	-2.083010	1.655823
H	5.817646	-0.032589	0.486925
H	4.926002	-1.422393	1.084403
H	4.407382	-2.136021	-1.269975
H	6.147075	-1.582875	-2.870054
H	6.815744	-0.293533	-1.732840

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	1.432098
O1	C10	1.335994
O2	C10	1.210295
O3	C18	1.215727
C4	C7	1.508493
C4	C5	1.497488
C4	C8	1.509385
C4	C6	1.520379
C5	H23	1.085576
C5	C6	1.518584
C5	C9	1.475468
C6	H24	1.084238
C6	C10	1.471495
C7	H25	1.087958
C7	H27	1.092782
C7	H26	1.091636
C8	H28	1.091696
C8	H30	1.089264
C8	H29	1.092222
C9	C11	1.336312
C9	H31	1.085882
C11	C14	1.506455
C11	C13	1.497536
C12	C16	1.510417
C12	H32	1.091701
C12	C15	1.521518
C13	H35	1.089953
C13	H34	1.093268
C13	H33	1.093088
C14	H38	1.091880
C14	H36	1.089575
C14	H37	1.091248
C15	H39	1.090101
C15	C18	1.507716
C15	H40	1.092289
C16	C17	1.343006
C16	C19	1.482255
C17	C18	1.466475
C17	C20	1.494870
C19	H43	1.088078
C19	H42	1.091717
C19	H41	1.092889
C20	H45	1.091744
C20	C21	1.501277
C20	H44	1.092410
C21	C22	1.326878
C21	H46	1.085816
C22	H48	1.084097
C22	H47	1.082177

Solvation input


CPCM Dielectric	-0.03683794Eh
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	-965.41759304	Eh
Nuclear Repulsion	1775.86582116	Eh
Electronic Energy	-2741.28341420	Eh
One Electron Energy	-4837.97366929	Eh
Two Electron Energy	2096.69025509	Eh
Potential Energy	-1926.41192445	Eh
Kinetic Energy	960.99433140	Eh
Virial Ratio	2.00460280
Dispersion correction	-0.022235088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.60379	19.83629	-1.76750
y	-10.50373	9.08385	-1.41988
z	-1.24172	1.52019	0.27847
μ [Debye]			5.80602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41759304	Eh
Final Single Point Energy	-965.43982813
CPCM Dielectric	-0.03683794	Eh
Nuclear Repulsion	1775.86582116	Eh
Dispersion correction	-0.022235088	Eh

Report data

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