Allethrin_RS_CONF186_water

Title:	Allethrin_RS_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453810
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_CONF186_water
O	-0.048004	0.870254	0.506202
O	1.251089	1.263635	-1.264161
O	-3.478739	-1.498970	-1.386591
C	3.638780	1.229931	0.733801
C	3.397942	-0.197056	0.390026
C	2.228089	0.683644	0.851714
C	4.012851	2.233161	-0.328773
C	4.306427	1.509265	2.060362
C	3.488911	-0.714101	-0.997857
C	1.143939	0.983792	-0.091450
C	2.817316	-1.771526	-1.460642
C	-1.210891	1.050618	-0.308209
C	1.841271	-2.551365	-0.636249
C	2.992004	-2.254939	-2.867049
C	-1.486239	-0.121381	-1.243565
C	-2.396780	1.103074	0.618842
C	-3.335257	0.204708	0.280953
C	-2.862624	-0.598266	-0.850693
C	-2.432261	2.085408	1.727110
C	-4.652388	-0.063408	0.933084
C	-4.522663	-1.175596	1.931964
C	-5.097008	-2.366119	1.815132
H	3.682759	-0.910475	1.158684
H	1.887655	0.497002	1.863178
H	3.672113	3.231284	-0.048990
H	5.100054	2.273402	-0.418544
H	3.613502	2.009887	-1.313483
H	4.044774	2.502503	2.429392
H	4.018823	0.783302	2.821651
H	5.392235	1.468474	1.955762
H	4.173509	-0.204509	-1.669573
H	-1.129828	1.996202	-0.851946
H	1.652120	-2.111525	0.340684
H	2.199168	-3.571490	-0.478794
H	0.884388	-2.640800	-1.155141
H	3.722762	-1.663470	-3.418035
H	2.044467	-2.214733	-3.410426
H	3.315112	-3.298766	-2.887979
H	-0.768029	-0.934818	-1.113846
H	-1.467665	0.162076	-2.296240
H	-2.121545	3.071996	1.378944
H	-3.421220	2.168992	2.173177
H	-1.735850	1.796889	2.517542
H	-5.393780	-0.326662	0.175767
H	-5.010560	0.839464	1.432842
H	-3.893105	-0.964875	2.791524
H	-4.963039	-3.132526	2.567567
H	-5.728855	-2.615542	0.970940

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	1.338210
O1	C12	1.431119
O2	C10	1.210390
O3	C18	1.215752
C4	C5	1.487439
C4	C6	1.517360
C4	C7	1.508464
C4	C8	1.511140
C5	C6	1.535365
C5	C9	1.483857
C5	H23	1.086703
C6	H24	1.083416
C6	C10	1.468001
C7	H25	1.091160
C7	H26	1.091645
C7	H27	1.085811
C8	H28	1.091406
C8	H30	1.091597
C8	H29	1.090550
C9	C11	1.335424
C9	H31	1.086076
C11	C13	1.496809
C11	C14	1.497393
C12	C16	1.506157
C12	H32	1.093778
C12	C15	1.524562
C13	H34	1.092491
C13	H33	1.087950
C13	H35	1.092187
C14	H38	1.092891
C14	H37	1.093024
C14	H36	1.089692
C15	H40	1.090329
C15	H39	1.092855
C15	C18	1.508709
C16	C19	1.481383
C16	C17	1.342375
C17	C20	1.493986
C17	C18	1.465869
C19	H41	1.091384
C19	H43	1.092252
C19	H42	1.088119
C20	C21	1.500517
C20	H44	1.092014
C20	H45	1.092348
C21	H46	1.086089
C21	C22	1.326977
C22	H47	1.082352
C22	H48	1.083560

Solvation input


CPCM Dielectric	-0.03901841Eh
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	-965.41587047	Eh
Nuclear Repulsion	1838.37868595	Eh
Electronic Energy	-2803.79455641	Eh
One Electron Energy	-4963.54214097	Eh
Two Electron Energy	2159.74758455	Eh
Potential Energy	-1926.43276431	Eh
Kinetic Energy	961.01689384	Eh
Virial Ratio	2.00457742
Dispersion correction	-0.023967107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.88908	-11.97728	0.91180
y	-1.63522	2.97005	1.33484
z	4.98215	-2.92376	2.05839
μ [Debye]			6.65258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41587047	Eh
Final Single Point Energy	-965.43983757
CPCM Dielectric	-0.03901841	Eh
Nuclear Repulsion	1838.37868595	Eh
Dispersion correction	-0.023967107	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License