Allethrin_RS_CONF51_water

Title:	Allethrin_RS_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453850
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_CONF51_water
O	0.366836	1.186578	0.343906
O	0.832682	1.437664	2.516577
O	-3.495757	1.009625	-2.056509
C	3.299149	1.599650	-0.264224
C	3.110237	0.137054	-0.052823
C	2.620745	1.133377	1.012005
C	2.562502	2.343904	-1.351225
C	4.692699	2.145505	-0.049157
C	2.182350	-0.683248	-0.866977
C	1.201748	1.277565	1.371257
C	1.843043	-1.946070	-0.593392
C	-1.049513	1.175737	0.549436
C	2.331534	-2.694063	0.609593
C	0.921032	-2.713724	-1.489842
C	-1.740365	1.866501	-0.617771
C	-1.553541	-0.247317	0.517296
C	-2.472077	-0.429970	-0.445106
C	-2.688384	0.828172	-1.165577
C	-1.072584	-1.249344	1.497184
C	-3.234966	-1.681589	-0.748844
C	-4.326688	-1.915640	0.253400
C	-4.425827	-2.997361	1.016033
H	3.995408	-0.392575	0.286517
H	3.245415	1.185895	1.895888
H	2.417412	3.387253	-1.066359
H	3.166541	2.336198	-2.260332
H	1.590617	1.933206	-1.606642
H	4.658907	3.198938	0.234930
H	5.226578	1.605602	0.733467
H	5.278236	2.066838	-0.966982
H	1.775449	-0.231346	-1.765669
H	-1.295784	1.647538	1.502355
H	3.079561	-3.439827	0.325298
H	1.513169	-3.244533	1.078974
H	2.777081	-2.049307	1.365573
H	1.386027	-3.641133	-1.834481
H	0.623410	-2.138542	-2.366467
H	0.013456	-3.006607	-0.953673
H	-1.031555	2.161750	-1.394432
H	-2.283091	2.762896	-0.316665
H	0.015913	-1.323425	1.491365
H	-1.359963	-0.952577	2.508777
H	-1.478041	-2.240415	1.306263
H	-2.559683	-2.539950	-0.772381
H	-3.671634	-1.596941	-1.747668
H	-5.069160	-1.127742	0.341806
H	-5.235807	-3.116829	1.724111
H	-3.706052	-3.805851	0.956219

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	1.431225
O1	C10	1.326954
O2	C10	1.213919
O3	C18	1.215951
C4	C6	1.518685
C4	C8	1.512016
C4	C7	1.509349
C4	C5	1.489821
C5	C6	1.538220
C5	H23	1.085903
C5	C9	1.482132
C6	C10	1.470852
C6	H24	1.083614
C7	H26	1.091512
C7	H25	1.091227
C7	H27	1.085574
C8	H28	1.091590
C8	H29	1.090423
C8	H30	1.091533
C9	H31	1.085095
C9	C11	1.335926
C11	C14	1.497671
C11	C13	1.498429
C12	H32	1.091467
C12	C16	1.510020
C12	C15	1.522105
C13	H35	1.088911
C13	H34	1.092271
C13	H33	1.093861
C14	H36	1.093199
C14	H37	1.089901
C14	H38	1.094053
C15	H40	1.090294
C15	H39	1.092147
C15	C18	1.508959
C16	C17	1.342866
C16	C19	1.481742
C17	C18	1.465875
C17	C20	1.496932
C19	H43	1.087689
C19	H41	1.091031
C19	H42	1.092693
C20	H44	1.092403
C20	H45	1.093386
C20	C21	1.500377
C21	H46	1.086215
C21	C22	1.327237
C22	H48	1.084117
C22	H47	1.082458

Solvation input


CPCM Dielectric	-0.03648976Eh
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	-965.41209207	Eh
Nuclear Repulsion	1903.22202395	Eh
Electronic Energy	-2868.63411602	Eh
One Electron Energy	-5092.16433485	Eh
Two Electron Energy	2223.53021883	Eh
Potential Energy	-1926.41208828	Eh
Kinetic Energy	960.99999620	Eh
Virial Ratio	2.00459115
Dispersion correction	-0.027492028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.99780	-10.31001	1.68779
y	-11.47429	10.52522	-0.94907
z	-1.34679	1.60774	0.26095
μ [Debye]			4.96626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41209207	Eh
Final Single Point Energy	-965.4395841
CPCM Dielectric	-0.03648976	Eh
Nuclear Repulsion	1903.22202395	Eh
Dispersion correction	-0.027492028	Eh

Report data

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