Allethrin_RS_CONF224_water

Title:	Allethrin_RS_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453829
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_CONF224_water
O	0.166001	1.041300	0.399716
O	0.589573	2.302596	2.194576
O	-3.511214	0.456685	-2.218489
C	3.217365	0.993279	0.082972
C	2.790962	-0.311654	0.672397
C	2.333939	0.980981	1.325710
C	2.680999	1.458509	-1.248600
C	4.642362	1.432295	0.320320
C	1.876562	-1.277332	0.007203
C	0.958441	1.506396	1.357085
C	2.191236	-1.981792	-1.083305
C	-1.192025	1.487442	0.303531
C	3.492625	-1.851711	-1.812734
C	1.241375	-2.983882	-1.665570
C	-1.611121	1.527358	-1.158689
C	-2.112193	0.479261	0.946404
C	-3.046772	0.038900	0.089234
C	-2.827943	0.638625	-1.229437
C	-1.937815	0.075751	2.361536
C	-4.122757	-0.957688	0.347986
C	-3.666055	-2.386244	0.271662
C	-2.423109	-2.807747	0.071606
H	3.559902	-0.793230	1.273307
H	2.853927	1.236687	2.241570
H	2.556858	2.543062	-1.257433
H	3.399559	1.209751	-2.031359
H	1.733600	1.006188	-1.527470
H	5.302464	1.001557	-0.435724
H	4.733642	2.518435	0.259041
H	5.008606	1.120381	1.298921
H	0.921272	-1.473363	0.484299
H	-1.300502	2.462246	0.782650
H	4.182326	-1.151156	-1.345894
H	3.329883	-1.529488	-2.844244
H	3.991927	-2.822357	-1.871355
H	0.307587	-3.041122	-1.106809
H	1.685996	-3.982113	-1.686038
H	0.999438	-2.733750	-2.701828
H	-0.832591	1.131677	-1.814657
H	-1.846594	2.533828	-1.505680
H	-1.891539	0.948749	3.014426
H	-2.742913	-0.571062	2.704599
H	-0.998945	-0.468236	2.492411
H	-4.940230	-0.813687	-0.364223
H	-4.568561	-0.789414	1.332882
H	-4.455231	-3.119556	0.404738
H	-2.194945	-3.865162	0.041464
H	-1.590596	-2.128235	-0.067240

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	1.432665
O1	C10	1.326963
O2	C10	1.213008
O3	C18	1.215806
C4	C6	1.524792
C4	C8	1.509863
C4	C7	1.509043
C4	C5	1.494019
C5	C6	1.518747
C5	H23	1.088245
C5	C9	1.486992
C6	C10	1.472766
C6	H24	1.083777
C7	H26	1.091293
C7	H25	1.091670
C7	H27	1.086245
C8	H29	1.091690
C8	H30	1.090452
C8	H28	1.092187
C9	H31	1.085646
C9	C11	1.335849
C11	C14	1.498484
C11	C13	1.497532
C12	H32	1.091588
C12	C16	1.508782
C12	C15	1.521618
C13	H34	1.092852
C13	H35	1.093111
C13	H33	1.088303
C14	H38	1.093129
C14	H37	1.092965
C14	H36	1.089702
C15	H40	1.090336
C15	H39	1.092230
C15	C18	1.508479
C16	C19	1.481832
C16	C17	1.342422
C17	C20	1.489256
C17	C18	1.465077
C19	H41	1.091115
C19	H43	1.092944
C19	H42	1.088229
C20	C21	1.501724
C20	H45	1.094110
C20	H44	1.093728
C21	H46	1.085474
C21	C22	1.327630
C22	H47	1.082171
C22	H48	1.083556

Solvation input


CPCM Dielectric	-0.03710370Eh
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	-965.41162676	Eh
Nuclear Repulsion	1900.24755986	Eh
Electronic Energy	-2865.65918662	Eh
One Electron Energy	-5086.41021464	Eh
Two Electron Energy	2220.75102801	Eh
Potential Energy	-1926.41840200	Eh
Kinetic Energy	961.00677524	Eh
Virial Ratio	2.00458358
Dispersion correction	-0.027390804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.84826	-14.44485	1.40341
y	-10.94571	10.28425	-0.66146
z	-4.06443	4.73599	0.67156
μ [Debye]			4.29712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41162676	Eh
Final Single Point Energy	-965.43901757
CPCM Dielectric	-0.0371037	Eh
Nuclear Repulsion	1900.24755986	Eh
Dispersion correction	-0.027390804	Eh

Report data

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