Allethrin_RR_CONF176_water

Title:	Allethrin_RR_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453575
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_RR_CONF176_water
O	-0.207018	0.577250	-0.359315
O	1.086991	0.341748	-2.163577
O	-3.452149	-2.609659	-1.156040
C	3.212492	1.794088	-0.345442
C	3.467518	0.327919	-0.351553
C	2.071373	0.833959	-0.034377
C	3.686018	2.611590	0.832201
C	3.245946	2.554875	-1.647722
C	4.271538	-0.340955	0.704295
C	0.976754	0.566182	-0.978240
C	4.007800	-1.541221	1.227300
C	-1.368510	0.287436	-1.144837
C	4.887653	-2.142359	2.280300
C	2.828653	-2.375040	0.829395
C	-1.519144	-1.185867	-1.498090
C	-2.563696	0.620221	-0.293921
C	-3.412193	-0.422476	-0.189870
C	-2.881454	-1.554066	-0.965858
C	-2.708156	1.984760	0.265961
C	-4.690069	-0.531074	0.499204
C	-5.021156	0.096369	1.630453
C	-6.336252	-0.045424	2.313091
H	3.553600	-0.107462	-1.344716
H	1.777325	0.801138	1.008336
H	3.615355	2.067983	1.774273
H	4.727185	2.911333	0.697233
H	3.091154	3.521144	0.929996
H	3.013913	1.937057	-2.511856
H	2.547081	3.393201	-1.631691
H	4.245640	2.965196	-1.801898
H	5.153229	0.191369	1.050847
H	-1.369124	0.919724	-2.037393
H	5.311043	-3.091442	1.942267
H	5.711193	-1.483389	2.554312
H	4.316664	-2.364889	3.185328
H	2.279724	-1.970200	-0.018835
H	3.145549	-3.387622	0.569382
H	2.130190	-2.476857	1.664117
H	-0.765660	-1.805106	-1.004559
H	-1.452711	-1.381633	-2.568118
H	-3.754563	2.248452	0.417598
H	-2.251303	2.725271	-0.391216
H	-2.210839	2.065867	1.235318
H	-5.408327	-1.214641	0.054484
H	-4.298224	0.741755	2.119218
H	-6.837633	0.921415	2.395461
H	-6.999873	-0.729676	1.785186
H	-6.207316	-0.411151	3.333909

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	1.431817
O1	C10	1.335854
O2	C10	1.211423
O3	C18	1.214964
C4	C6	1.523405
C4	C7	1.509761
C4	C8	1.508592
C4	C5	1.488196
C5	C6	1.518518
C5	H23	1.087814
C5	C9	1.486155
C6	H24	1.083878
C6	C10	1.469957
C7	H25	1.089955
C7	H26	1.091829
C7	H27	1.091199
C8	H30	1.091568
C8	H29	1.091540
C8	H28	1.087321
C9	H31	1.086667
C9	C11	1.335564
C11	C13	1.498105
C11	C14	1.497989
C12	C16	1.504418
C12	H32	1.093821
C12	C15	1.522531
C13	H34	1.089744
C13	H33	1.092833
C13	H35	1.092988
C14	H37	1.092407
C14	H36	1.088445
C14	H38	1.093151
C15	H40	1.089815
C15	H39	1.093054
C15	C18	1.508221
C16	C19	1.481993
C16	C17	1.348329
C17	C18	1.471169
C17	C20	1.455879
C19	H41	1.089722
C19	H43	1.092500
C19	H42	1.090391
C20	H44	1.086708
C20	C21	1.335301
C21	C22	1.488482
C21	H45	1.085378
C22	H48	1.091994
C22	H47	1.089623
C22	H46	1.092220

Solvation input


CPCM Dielectric	-0.03488910Eh
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	-965.42476864	Eh
Nuclear Repulsion	1788.12636728	Eh
Electronic Energy	-2753.55113592	Eh
One Electron Energy	-4862.61239777	Eh
Two Electron Energy	2109.06126185	Eh
Potential Energy	-1926.43250246	Eh
Kinetic Energy	961.00773382	Eh
Virial Ratio	2.00459625
Dispersion correction	-0.022056103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.38726	-11.74904	0.63822
y	6.65289	-4.48582	2.16707
z	13.14778	-11.34185	1.80593
μ [Debye]			7.35141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42476864	Eh
Final Single Point Energy	-965.44682474
CPCM Dielectric	-0.0348891	Eh
Nuclear Repulsion	1788.12636728	Eh
Dispersion correction	-0.022056103	Eh

Report data

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