Allethrin_CONF210_water

Title:	Allethrin_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453418
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_CONF210_water
O	0.386153	-0.374873	0.540961
O	-0.975734	0.555611	2.046523
O	3.745201	2.670015	-0.009289
C	-2.924542	-1.645010	0.808188
C	-3.320007	-0.265959	0.408012
C	-1.881744	-0.702579	0.218992
C	-2.886784	-1.999851	2.273633
C	-3.305101	-2.806981	-0.076375
C	-4.177457	0.013568	-0.773300
C	-0.820023	-0.104481	1.043200
C	-4.109216	1.121937	-1.515259
C	1.531217	0.143704	1.227039
C	-5.037013	1.350384	-2.668515
C	-3.120057	2.218431	-1.268769
C	1.781218	1.622854	0.958459
C	2.727359	-0.568201	0.655949
C	3.641060	0.288556	0.174774
C	3.149958	1.662036	0.320197
C	2.792383	-2.048156	0.666826
C	4.938552	-0.038288	-0.478686
C	4.820121	-0.400651	-1.931711
C	3.696958	-0.525225	-2.628283
H	-3.454235	0.417804	1.242993
H	-1.577029	-0.945188	-0.792789
H	-3.850314	-2.416056	2.573597
H	-2.126534	-2.756810	2.474886
H	-2.690226	-1.144306	2.916556
H	-3.284007	-2.550683	-1.135399
H	-2.619740	-3.642519	0.075087
H	-4.310854	-3.158247	0.162706
H	-4.930234	-0.729271	-1.021721
H	1.444478	-0.072065	2.295364
H	-4.479494	1.489945	-3.598089
H	-5.730510	0.521867	-2.810201
H	-5.623589	2.260997	-2.522310
H	-2.464456	2.027216	-0.420881
H	-2.493325	2.375467	-2.150381
H	-3.634275	3.165692	-1.087314
H	1.766491	2.226593	1.866329
H	1.045442	2.049343	0.272917
H	2.483916	-2.443591	1.636135
H	3.791164	-2.416835	0.440700
H	2.108917	-2.466448	-0.075545
H	5.626325	0.806778	-0.384576
H	5.428325	-0.865923	0.043413
H	5.768217	-0.579086	-2.429494
H	3.723441	-0.799320	-3.674959
H	2.716907	-0.363038	-2.195375

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	1.432060
O1	C10	1.334247
O2	C10	1.211043
O3	C18	1.216099
C4	C5	1.489401
C4	C6	1.524059
C4	C7	1.508266
C4	C8	1.509123
C5	H23	1.087540
C5	C9	1.486221
C5	C6	1.514915
C6	H24	1.084164
C6	C10	1.471153
C7	H27	1.088091
C7	H26	1.091545
C7	H25	1.091602
C8	H28	1.089801
C8	H30	1.091827
C8	H29	1.091231
C9	C11	1.335531
C9	H31	1.086368
C11	C14	1.497161
C11	C13	1.497663
C12	C15	1.523982
C12	H32	1.093343
C12	C16	1.504562
C13	H33	1.092892
C13	H35	1.093007
C13	H34	1.089703
C14	H36	1.088710
C14	H38	1.093000
C14	H37	1.093020
C15	C18	1.510749
C15	H39	1.090388
C15	H40	1.092349
C16	C19	1.481423
C16	C17	1.341794
C17	C18	1.465871
C17	C20	1.489068
C19	H42	1.088403
C19	H41	1.091366
C19	H43	1.092341
C20	H44	1.093629
C20	H45	1.094278
C20	C21	1.502203
C21	H46	1.085593
C21	C22	1.327489
C22	H48	1.083612
C22	H47	1.082294

Solvation input


CPCM Dielectric	-0.03627473Eh
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	-965.41825466	Eh
Nuclear Repulsion	1813.26051062	Eh
Electronic Energy	-2778.67876528	Eh
One Electron Energy	-4912.74596492	Eh
Two Electron Energy	2134.06719965	Eh
Potential Energy	-1926.42001923	Eh
Kinetic Energy	961.00176457	Eh
Virial Ratio	2.00459571
Dispersion correction	-0.023249373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.48072	15.80731	-0.67341
y	-9.61226	7.10289	-2.50937
z	-7.89489	7.62712	-0.26777
μ [Debye]			6.63897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41825466	Eh
Final Single Point Energy	-965.44150403
CPCM Dielectric	-0.03627473	Eh
Nuclear Repulsion	1813.26051062	Eh
Dispersion correction	-0.023249373	Eh

Report data

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