Allethrin_RS_CONF153_water

Title:	Allethrin_RS_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453794
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_CONF153_water
O	-0.182614	0.669387	0.010686
O	1.229976	0.040742	-1.602238
O	-3.968254	-1.872960	-0.493711
C	3.368255	1.333307	0.338380
C	3.380001	-0.134197	0.583865
C	2.049178	0.616715	0.583604
C	3.706832	1.880972	-1.025013
C	3.809090	2.236904	1.465365
C	3.771637	-1.111466	-0.463297
C	1.041308	0.404797	-0.463912
C	3.351271	-2.376784	-0.528849
C	-1.300381	0.483699	-0.860526
C	2.349456	-2.959115	0.418271
C	3.860590	-3.314714	-1.580412
C	-1.761108	-0.966712	-0.948274
C	-2.460170	1.229073	-0.257353
C	-3.536661	0.443197	-0.102232
C	-3.205527	-0.926219	-0.506054
C	-2.335016	2.665998	0.080750
C	-4.875506	0.816899	0.431868
C	-4.984338	0.762523	1.928529
C	-4.003759	0.501833	2.784102
H	3.660194	-0.427431	1.592352
H	1.620084	0.787969	1.563563
H	3.198931	2.832224	-1.192936
H	4.780349	2.069838	-1.083136
H	3.449521	1.217821	-1.846559
H	4.889362	2.390710	1.432305
H	3.331888	3.215876	1.392619
H	3.563342	1.816415	2.441194
H	4.492129	-0.771062	-1.201593
H	-1.073130	0.899836	-1.845879
H	1.509099	-3.392117	-0.130630
H	1.950096	-2.231591	1.122691
H	2.791915	-3.775580	0.995234
H	4.597665	-2.842615	-2.229642
H	3.043603	-3.682998	-2.206032
H	4.323680	-4.195544	-1.128529
H	-1.191858	-1.615133	-0.277674
H	-1.677747	-1.384186	-1.951970
H	-1.728638	2.793961	0.980269
H	-1.833256	3.213532	-0.718722
H	-3.302490	3.128640	0.266655
H	-5.638715	0.160334	0.004018
H	-5.147268	1.824393	0.102876
H	-5.977588	0.968770	2.315196
H	-4.187863	0.497688	3.850757
H	-2.988869	0.293258	2.467010

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	1.339118
O1	C12	1.429298
O2	C10	1.209925
O3	C18	1.215822
C4	C5	1.487941
C4	C6	1.521053
C4	C7	1.507784
C4	C8	1.510271
C5	C6	1.528057
C5	H23	1.086987
C5	C9	1.484918
C6	H24	1.083406
C6	C10	1.469014
C7	H27	1.086700
C7	H26	1.091553
C7	H25	1.091349
C8	H30	1.090617
C8	H28	1.091667
C8	H29	1.091513
C9	C11	1.334929
C9	H31	1.086308
C11	C13	1.496589
C11	C14	1.498300
C12	C15	1.524356
C12	H32	1.093496
C12	C16	1.504829
C13	H33	1.093153
C13	H35	1.093285
C13	H34	1.088571
C14	H38	1.092937
C14	H37	1.092932
C14	H36	1.089797
C15	H40	1.090247
C15	C18	1.511140
C15	H39	1.092794
C16	C19	1.481462
C16	C17	1.341826
C17	C18	1.465613
C17	C20	1.489101
C19	H42	1.091198
C19	H43	1.088395
C19	H41	1.092338
C20	H45	1.094136
C20	C21	1.501598
C20	H44	1.093902
C21	C22	1.327215
C21	H46	1.085631
C22	H47	1.082434
C22	H48	1.083537

Solvation input


CPCM Dielectric	-0.03877138Eh
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	-965.41595041	Eh
Nuclear Repulsion	1830.93116521	Eh
Electronic Energy	-2796.34711562	Eh
One Electron Energy	-4948.54089491	Eh
Two Electron Energy	2152.19377929	Eh
Potential Energy	-1926.41632846	Eh
Kinetic Energy	961.00037805	Eh
Virial Ratio	2.00459477
Dispersion correction	-0.023798345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.67024	-14.64940	1.02084
y	3.19569	-1.06068	2.13501
z	4.87963	-3.96076	0.91887
μ [Debye]			6.45271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41595041	Eh
Final Single Point Energy	-965.43974875
CPCM Dielectric	-0.03877138	Eh
Nuclear Repulsion	1830.93116521	Eh
Dispersion correction	-0.023798345	Eh

Report data

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