Allethrin_CONF36_water

Title:	Allethrin_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453446
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_CONF36_water
O	0.296323	1.674132	-0.658519
O	0.274508	-0.556759	-0.506135
O	4.583188	-0.219715	-1.290176
C	-2.558586	-0.182022	-1.830035
C	-2.695844	-0.473930	-0.368346
C	-1.770918	0.643324	-0.824546
C	-1.863136	-1.196935	-2.704012
C	-3.659150	0.554584	-2.555959
C	-3.904764	-0.138421	0.406871
C	-0.318043	0.488194	-0.650296
C	-4.435898	-0.857142	1.402283
C	1.711910	1.742636	-0.472675
C	-5.684130	-0.398575	2.095276
C	-3.888338	-2.156376	1.910507
C	2.570490	1.106859	-1.561878
C	2.205647	1.142950	0.820177
C	3.336381	0.441671	0.636925
C	3.631399	0.354301	-0.794830
C	1.505120	1.415717	2.096251
C	4.204934	-0.198873	1.665150
C	3.869670	-1.626114	1.985217
C	2.824814	-2.313416	1.540996
H	-2.170569	-1.368893	-0.052770
H	-2.134676	1.655403	-0.686915
H	-1.328991	-0.709585	-3.522055
H	-1.155889	-1.821566	-2.163234
H	-2.606338	-1.861010	-3.149332
H	-4.095094	1.359895	-1.966826
H	-3.274282	0.995587	-3.477037
H	-4.461638	-0.132946	-2.829541
H	-4.403713	0.787437	0.136432
H	1.893640	2.818675	-0.431656
H	-5.501288	-0.232427	3.160094
H	-6.077144	0.525547	1.671832
H	-6.467930	-1.158167	2.033524
H	-3.833886	-2.146365	3.001424
H	-4.552084	-2.983033	1.643652
H	-2.896340	-2.395207	1.532531
H	3.030877	1.849424	-2.214653
H	2.017775	0.419290	-2.203601
H	0.558253	0.871965	2.139767
H	1.263486	2.475717	2.191013
H	2.094740	1.113604	2.959665
H	5.247738	-0.155255	1.336496
H	4.177051	0.377065	2.594832
H	4.568408	-2.111375	2.659803
H	2.669304	-3.340959	1.843510
H	2.089544	-1.890434	0.868599

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	1.335650
O1	C12	1.429377
O2	C10	1.209887
O3	C18	1.216867
C4	C6	1.520732
C4	C8	1.510230
C4	C7	1.509150
C4	C5	1.496858
C5	H23	1.084648
C5	C6	1.520481
C5	C9	1.474793
C6	C10	1.471487
C6	H24	1.084235
C7	H25	1.091795
C7	H26	1.087567
C7	H27	1.091629
C8	H29	1.091326
C8	H28	1.088876
C8	H30	1.091573
C9	H31	1.085956
C9	C11	1.337725
C11	C13	1.499535
C11	C14	1.498707
C12	H32	1.092048
C12	C15	1.525692
C12	C16	1.508266
C13	H34	1.089847
C13	H33	1.093103
C13	H35	1.093223
C14	H36	1.092321
C14	H38	1.088102
C14	H37	1.093221
C15	H40	1.090896
C15	H39	1.090630
C15	C18	1.510044
C16	C17	1.343106
C16	C19	1.481049
C17	C18	1.464442
C17	C20	1.490613
C19	H43	1.088305
C19	H42	1.091314
C19	H41	1.092757
C20	H45	1.093979
C20	C21	1.500620
C20	H44	1.094238
C21	C22	1.327193
C21	H46	1.085716
C22	H47	1.082378
C22	H48	1.082429

Solvation input


CPCM Dielectric	-0.03844330Eh
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	-965.41676608	Eh
Nuclear Repulsion	1835.67398783	Eh
Electronic Energy	-2801.09075392	Eh
One Electron Energy	-4958.29150050	Eh
Two Electron Energy	2157.20074658	Eh
Potential Energy	-1926.41024671	Eh
Kinetic Energy	960.99348063	Eh
Virial Ratio	2.00460283
Dispersion correction	-0.023623799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.53046	21.27232	-2.25814
y	-5.59071	7.47437	1.88367
z	6.48440	-5.37099	1.11341
μ [Debye]			7.99236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41676608	Eh
Final Single Point Energy	-965.44038988
CPCM Dielectric	-0.0384433	Eh
Nuclear Repulsion	1835.67398783	Eh
Dispersion correction	-0.023623799	Eh

Report data

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