Allethrin_CONF319_water

Title:	Allethrin_CONF319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453443
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_CONF319_water
O	0.042837	-0.188783	0.697189
O	-0.344462	-0.188573	2.893524
O	4.155121	1.929516	0.447381
C	-2.710362	1.368494	0.831373
C	-2.731428	0.102349	0.020572
C	-2.181455	0.075229	1.427288
C	-1.750936	2.460210	0.424480
C	-3.992101	1.897048	1.425354
C	-3.980070	-0.632003	-0.272235
C	-0.755148	-0.111304	1.756018
C	-4.413816	-1.007543	-1.480004
C	1.445394	-0.347460	0.925172
C	-5.698441	-1.765150	-1.633260
C	-3.704017	-0.723953	-2.768527
C	2.150032	0.925611	1.376299
C	2.077290	-0.703460	-0.393135
C	3.118227	0.094086	-0.678189
C	3.272811	1.095415	0.380838
C	1.582280	-1.862593	-1.172153
C	4.065625	-0.011218	-1.822401
C	5.221293	-0.937215	-1.573769
C	5.412131	-1.690015	-0.497247
H	-1.983692	0.076166	-0.763879
H	-2.824720	-0.355531	2.187838
H	-2.253022	3.160773	-0.245243
H	-1.410560	3.026108	1.294171
H	-0.873330	2.086837	-0.100185
H	-4.654073	1.105196	1.773242
H	-3.779468	2.546373	2.276550
H	-4.538449	2.488215	0.687792
H	-4.592954	-0.891107	0.586589
H	1.604883	-1.167801	1.631079
H	-6.179246	-1.960184	-0.674933
H	-6.405277	-1.216519	-2.261014
H	-5.529584	-2.725216	-2.127907
H	-4.346262	-0.143243	-3.435583
H	-2.774174	-0.172181	-2.647345
H	-3.475990	-1.653275	-3.296306
H	2.539117	0.865888	2.392538
H	1.489175	1.795012	1.328526
H	0.560872	-1.692897	-1.519075
H	1.553695	-2.755277	-0.543725
H	2.203588	-2.073630	-2.039682
H	3.542261	-0.343232	-2.723339
H	4.459398	0.978824	-2.069665
H	5.951495	-0.973126	-2.376250
H	6.281946	-2.328838	-0.415765
H	4.724346	-1.701261	0.339886

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	1.328120
O1	C12	1.429797
O2	C10	1.211839
O3	C18	1.215987
C4	C6	1.519010
C4	C8	1.508323
C4	C5	1.503651
C4	C7	1.509273
C5	C6	1.510647
C5	H23	1.084047
C5	C9	1.477875
C6	C10	1.475537
C6	H24	1.085256
C7	H27	1.088519
C7	H25	1.091516
C7	H26	1.091998
C8	H30	1.091775
C8	H29	1.091499
C8	H28	1.089157
C9	C11	1.337113
C9	H31	1.086435
C11	C13	1.499239
C11	C14	1.498175
C12	C15	1.523398
C12	C16	1.504647
C12	H32	1.093938
C13	H33	1.089772
C13	H34	1.093018
C13	H35	1.093122
C14	H37	1.088001
C14	H38	1.092788
C14	H36	1.093008
C15	H40	1.093102
C15	H39	1.089815
C15	C18	1.510102
C16	C19	1.481720
C16	C17	1.341971
C17	C18	1.465638
C17	C20	1.489252
C19	H42	1.092073
C19	H43	1.087735
C19	H41	1.091983
C20	H44	1.093541
C20	H45	1.093791
C20	C21	1.501618
C21	H46	1.085569
C21	C22	1.327413
C22	H48	1.083497
C22	H47	1.082272

Solvation input


CPCM Dielectric	-0.03969909Eh
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	-965.41762471	Eh
Nuclear Repulsion	1814.47145959	Eh
Electronic Energy	-2779.88908430	Eh
One Electron Energy	-4914.66352313	Eh
Two Electron Energy	2134.77443884	Eh
Potential Energy	-1926.42152810	Eh
Kinetic Energy	961.00390339	Eh
Virial Ratio	2.00459282
Dispersion correction	-0.023518552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.20013	17.31776	-1.88237
y	-3.70983	2.39102	-1.31881
z	-12.46299	10.52634	-1.93665
μ [Debye]			7.63942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41762471	Eh
Final Single Point Energy	-965.44114326
CPCM Dielectric	-0.03969909	Eh
Nuclear Repulsion	1814.47145959	Eh
Dispersion correction	-0.023518552	Eh

Report data

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