Allethrin_CONF3_water

Title:	Allethrin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453439
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_CONF3_water
O	0.303972	0.649514	-0.250322
O	-0.674572	-0.157974	1.597977
O	4.545123	2.362333	-0.823813
C	-2.606151	-1.384126	-0.575193
C	-3.271003	-0.244928	0.134813
C	-1.890132	-0.045881	-0.460237
C	-2.146907	-2.570544	0.237047
C	-3.058351	-1.767525	-1.963148
C	-4.405975	0.502771	-0.441897
C	-0.725502	0.127947	0.422973
C	-5.526558	0.865084	0.191740
C	1.551121	0.865837	0.417306
C	-6.592887	1.639703	-0.523418
C	-5.838639	0.562847	1.625499
C	2.232740	2.109618	-0.133497
C	2.506246	-0.265312	0.125252
C	3.671014	0.184513	-0.369310
C	3.621855	1.643892	-0.491526
C	2.142407	-1.668581	0.431442
C	4.893021	-0.612759	-0.702066
C	5.713115	-0.879368	0.525436
C	6.007096	-2.090070	0.983230
H	-3.274292	-0.344664	1.214713
H	-1.841213	0.517527	-1.385543
H	-1.946596	-2.331167	1.278841
H	-2.922790	-3.338218	0.225258
H	-1.244252	-3.013210	-0.189799
H	-3.323114	-0.908825	-2.578018
H	-2.268618	-2.312829	-2.482798
H	-3.930811	-2.421551	-1.909862
H	-4.304919	0.788762	-1.484904
H	1.388697	0.947150	1.494103
H	-7.536930	1.088917	-0.534659
H	-6.795750	2.586445	-0.016006
H	-6.320168	1.862348	-1.554868
H	-5.099980	-0.067085	2.117271
H	-5.924367	1.487544	2.202923
H	-6.806435	0.061626	1.707417
H	2.263749	2.933838	0.579130
H	1.734934	2.474223	-1.035040
H	1.918813	-1.779694	1.494648
H	2.938469	-2.364762	0.176897
H	1.244587	-1.972248	-0.112277
H	4.615278	-1.555759	-1.176367
H	5.492380	-0.057356	-1.428725
H	6.069908	-0.003735	1.059936
H	6.600628	-2.226412	1.878054
H	5.669569	-2.988588	0.479296

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	C10	1.336104
O1	C12	1.431050
O2	C10	1.210363
O3	C18	1.216140
C4	C6	1.522103
C4	C5	1.497968
C4	C8	1.509271
C4	C7	1.509380
C5	C6	1.516743
C5	H23	1.084501
C5	C9	1.476418
C6	C10	1.471951
C6	H24	1.084441
C7	H26	1.091539
C7	H25	1.087548
C7	H27	1.092216
C8	H28	1.088821
C8	H30	1.091685
C8	H29	1.091362
C9	C11	1.337338
C9	H31	1.086217
C11	C14	1.498134
C11	C13	1.499514
C12	C15	1.521506
C12	H32	1.092010
C12	C16	1.508992
C13	H35	1.089879
C13	H33	1.093027
C13	H34	1.093133
C14	H37	1.093541
C14	H38	1.092960
C14	H36	1.088242
C15	H39	1.090017
C15	H40	1.092487
C15	C18	1.508219
C16	C19	1.481653
C16	C17	1.342989
C17	C18	1.465312
C17	C20	1.496553
C19	H41	1.092130
C19	H42	1.087739
C19	H43	1.092669
C20	H44	1.091491
C20	C21	1.500132
C20	H45	1.093498
C21	C22	1.327328
C21	H46	1.086151
C22	H47	1.082395
C22	H48	1.084070

Solvation input


CPCM Dielectric	-0.03530807Eh
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	-965.41899719	Eh
Nuclear Repulsion	1772.62641359	Eh
Electronic Energy	-2738.04541078	Eh
One Electron Energy	-4831.27880840	Eh
Two Electron Energy	2093.23339762	Eh
Potential Energy	-1926.40864883	Eh
Kinetic Energy	960.98965163	Eh
Virial Ratio	2.00460915
Dispersion correction	-0.022326169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.94272	20.11908	-1.82364
y	-11.79361	10.43520	-1.35841
z	-0.10377	-0.25512	-0.35889
μ [Debye]			5.85151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41899719	Eh
Final Single Point Energy	-965.44132336
CPCM Dielectric	-0.03530807	Eh
Nuclear Repulsion	1772.62641359	Eh
Dispersion correction	-0.022326169	Eh

Report data

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