Allethrin_RS_CONF15_water

Title:	Allethrin_RS_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453793
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_CONF15_water
O	-0.025553	1.596220	1.260042
O	0.134977	0.589828	-0.725897
O	-4.042039	1.704309	-1.228444
C	3.172539	1.209930	-0.572198
C	3.029494	-0.046491	0.223903
C	2.113708	1.157314	0.509635
C	2.818095	1.258663	-2.038133
C	4.354940	2.090245	-0.238291
C	2.515678	-1.308056	-0.339708
C	0.671107	1.074317	0.244074
C	2.775058	-2.539443	0.117506
C	-1.453260	1.548702	1.230991
C	3.616539	-2.864211	1.313179
C	2.199717	-3.739894	-0.572826
C	-2.139989	2.350892	0.129413
C	-2.031419	0.159972	1.124696
C	-3.073876	0.121834	0.278566
C	-3.205492	1.416515	-0.392454
C	-1.498728	-0.950683	1.947187
C	-3.988385	-1.023464	0.000923
C	-3.487269	-2.023041	-0.999940
C	-2.287846	-2.044951	-1.567696
H	3.769263	-0.165833	1.007063
H	2.356443	1.694147	1.418904
H	2.513874	2.267482	-2.321861
H	3.702043	1.006808	-2.626754
H	2.025982	0.579899	-2.337379
H	5.235571	1.775134	-0.801112
H	4.150449	3.130961	-0.496548
H	4.606077	2.052123	0.822203
H	1.887126	-1.237951	-1.219163
H	-1.724290	1.947636	2.210795
H	3.011630	-3.349907	2.082755
H	4.095687	-2.001135	1.768852
H	4.400831	-3.576297	1.046213
H	1.606674	-4.342119	0.120358
H	2.991827	-4.393398	-0.947777
H	1.561483	-3.466785	-1.413065
H	-1.468099	2.642763	-0.678468
H	-2.596987	3.266465	0.507247
H	-2.168937	-1.808235	1.956650
H	-0.535787	-1.291710	1.556670
H	-1.325504	-0.629907	2.975747
H	-4.953499	-0.641757	-0.344561
H	-4.211933	-1.555567	0.930996
H	-4.201923	-2.800160	-1.253141
H	-2.024403	-2.821620	-2.274020
H	-1.529042	-1.302270	-1.359115

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	1.337875
O1	C12	1.428793
O2	C10	1.209549
O3	C18	1.217175
C4	C5	1.494267
C4	C6	1.514680
C4	C8	1.511463
C4	C7	1.508964
C5	C6	1.539303
C5	H23	1.083900
C5	C9	1.474181
C6	H24	1.083457
C6	C10	1.469186
C7	H26	1.091453
C7	H25	1.091223
C7	H27	1.085224
C8	H29	1.091606
C8	H30	1.090491
C8	H28	1.091592
C9	C11	1.338894
C9	H31	1.083251
C11	C14	1.499553
C11	C13	1.497731
C12	H32	1.092072
C12	C16	1.508024
C12	C15	1.525968
C13	H33	1.092732
C13	H34	1.087254
C13	H35	1.092452
C14	H38	1.089923
C14	H36	1.093105
C14	H37	1.093204
C15	H39	1.090549
C15	C18	1.510199
C15	H40	1.090816
C16	C17	1.343171
C16	C19	1.481150
C17	C18	1.464169
C17	C20	1.491684
C19	H43	1.091256
C19	H42	1.093645
C19	H41	1.088423
C20	H45	1.094597
C20	C21	1.500666
C20	H44	1.093848
C21	C22	1.327193
C21	H46	1.085705
C22	H48	1.082065
C22	H47	1.082363

Solvation input


CPCM Dielectric	-0.03777123Eh
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	-965.41360047	Eh
Nuclear Repulsion	1879.74266899	Eh
Electronic Energy	-2845.15626947	Eh
One Electron Energy	-5046.64680979	Eh
Two Electron Energy	2201.49054032	Eh
Potential Energy	-1926.41216487	Eh
Kinetic Energy	960.99856439	Eh
Virial Ratio	2.00459422
Dispersion correction	-0.025060632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.18684	-17.15091	2.03593
y	-13.81140	13.22440	-0.58700
z	0.78424	1.85226	2.63650
μ [Debye]			8.59741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41360047	Eh
Final Single Point Energy	-965.43866111
CPCM Dielectric	-0.03777123	Eh
Nuclear Repulsion	1879.74266899	Eh
Dispersion correction	-0.025060632	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License