Allethrin_CONF67_water

Title:	Allethrin_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453458
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_CONF67_water
O	0.422466	0.608796	-0.093463
O	-0.774990	0.422091	1.793340
O	4.695026	2.044255	-0.878784
C	-2.412433	-1.517465	-0.107443
C	-3.174521	-0.253212	0.154262
C	-1.736294	-0.172309	-0.317273
C	-2.035708	-2.383121	1.069396
C	-2.684314	-2.316852	-1.358019
C	-4.234966	0.245336	-0.742812
C	-0.683160	0.308136	0.591960
C	-5.403589	0.784230	-0.379136
C	1.588549	1.072215	0.595982
C	-6.366196	1.285448	-1.413725
C	-5.867292	0.959882	1.034772
C	2.344250	2.057792	-0.282428
C	2.550742	-0.069293	0.826091
C	3.765806	0.198862	0.321497
C	3.743729	1.501646	-0.350983
C	2.124313	-1.283912	1.561501
C	4.998019	-0.635939	0.356739
C	5.237316	-1.430831	-0.894300
C	4.401995	-1.560846	-1.917863
H	-3.305855	-0.032468	1.208030
H	-1.585824	0.095528	-1.357299
H	-1.943694	-1.829351	2.001083
H	-2.801904	-3.145842	1.220043
H	-1.091386	-2.901002	0.887682
H	-1.838234	-2.968688	-1.582238
H	-3.562141	-2.951398	-1.220814
H	-2.856776	-1.692945	-2.233592
H	-4.023931	0.181203	-1.806431
H	1.304426	1.521130	1.549926
H	-7.328712	0.773253	-1.337572
H	-6.572341	2.349492	-1.270963
H	-5.989907	1.149304	-2.427437
H	-6.858891	0.521083	1.166861
H	-5.208605	0.511637	1.775460
H	-5.968185	2.020799	1.277029
H	2.348950	3.071432	0.118944
H	1.921584	2.107530	-1.288288
H	1.326505	-1.804624	1.025921
H	1.724754	-1.019935	2.542357
H	2.941359	-1.988544	1.700821
H	5.867214	0.006128	0.529201
H	4.976386	-1.320941	1.208532
H	6.194323	-1.941859	-0.928959
H	4.667025	-2.165212	-2.775641
H	3.430890	-1.080506	-1.946167

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	1.431727
O1	C10	1.335144
O2	C10	1.210261
O3	C18	1.215716
C4	C5	1.499201
C4	C6	1.520078
C4	C8	1.508933
C4	C7	1.508719
C5	H23	1.084621
C5	C6	1.515714
C5	C9	1.475749
C6	H24	1.084450
C6	C10	1.471945
C7	H25	1.087735
C7	H27	1.092229
C7	H26	1.091556
C8	H30	1.088867
C8	H29	1.091812
C8	H28	1.091337
C9	C11	1.337291
C9	H31	1.086248
C11	C14	1.498336
C11	C13	1.499402
C12	C16	1.510565
C12	H32	1.091906
C12	C15	1.521200
C13	H35	1.089835
C13	H34	1.093191
C13	H33	1.092968
C14	H37	1.087847
C14	H38	1.092892
C14	H36	1.092365
C15	H39	1.090224
C15	C18	1.507494
C15	H40	1.092188
C16	C17	1.342722
C16	C19	1.482555
C17	C18	1.466275
C17	C20	1.488786
C19	H43	1.087879
C19	H42	1.091517
C19	H41	1.092925
C20	H45	1.093274
C20	C21	1.501404
C20	H44	1.094300
C21	H46	1.085455
C21	C22	1.327534
C22	H47	1.082258
C22	H48	1.083777

Solvation input


CPCM Dielectric	-0.03731917Eh
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	-965.41931696	Eh
Nuclear Repulsion	1791.83930964	Eh
Electronic Energy	-2757.25862660	Eh
One Electron Energy	-4869.84052515	Eh
Two Electron Energy	2112.58189855	Eh
Potential Energy	-1926.41748873	Eh
Kinetic Energy	960.99817177	Eh
Virial Ratio	2.00460058
Dispersion correction	-0.022824259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.58020	20.99704	-1.58316
y	-11.55325	10.17550	-1.37775
z	-1.51663	1.82290	0.30627
μ [Debye]			5.39100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41931696	Eh
Final Single Point Energy	-965.44214122
CPCM Dielectric	-0.03731917	Eh
Nuclear Repulsion	1791.83930964	Eh
Dispersion correction	-0.022824259	Eh

Report data

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