Allethrin_RS_CONF203_water

Title:	Allethrin_RS_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453820
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_CONF203_water
O	0.120283	0.863146	0.671467
O	1.026806	2.357678	-0.714080
O	-2.475535	-1.641297	-1.933649
C	3.779118	1.420937	0.385276
C	3.204492	0.037852	0.286517
C	2.388905	1.179071	0.894686
C	4.062726	2.226508	-0.860275
C	4.815134	1.639820	1.464155
C	2.792235	-0.556287	-1.010900
C	1.148124	1.560830	0.185836
C	1.956633	-1.591380	-1.143717
C	-1.164470	1.030169	0.056768
C	1.296034	-2.279301	0.009916
C	1.609812	-2.143042	-2.492327
C	-1.260764	0.365004	-1.311285
C	-2.131730	0.270803	0.928517
C	-2.683700	-0.767354	0.281910
C	-2.182710	-0.809609	-1.096230
C	-2.378340	0.708345	2.321529
C	-3.693739	-1.738768	0.805528
C	-5.081670	-1.184580	0.673070
C	-5.884940	-0.923384	1.696701
H	3.560553	-0.672941	1.026205
H	2.262876	1.126638	1.971766
H	4.021319	3.295175	-0.644476
H	5.073361	2.004081	-1.207942
H	3.385052	2.030803	-1.686529
H	4.851147	2.688925	1.763693
H	4.605181	1.047006	2.355565
H	5.808479	1.362193	1.106949
H	3.215997	-0.125632	-1.912933
H	-1.419081	2.092582	0.026938
H	0.208482	-2.244202	-0.092910
H	1.554258	-1.852091	0.976636
H	1.565209	-3.338298	0.027885
H	2.093708	-1.593325	-3.299280
H	0.529537	-2.112636	-2.659198
H	1.903968	-3.192675	-2.573967
H	-0.299681	0.036769	-1.710488
H	-1.701343	1.036324	-2.051015
H	-2.805196	1.714301	2.323602
H	-3.060904	0.048421	2.852141
H	-1.446066	0.765315	2.886220
H	-3.485624	-1.979085	1.849500
H	-3.614639	-2.672692	0.242679
H	-5.417082	-0.977234	-0.338846
H	-6.874213	-0.510561	1.546685
H	-5.585260	-1.112047	2.721262

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	C12	1.433995
O1	C10	1.333813
O2	C10	1.208112
O3	C18	1.216027
C4	C8	1.511694
C4	C6	1.500230
C4	C7	1.510224
C4	C5	1.500957
C5	C9	1.485344
C5	H23	1.085884
C5	C6	1.528866
C6	H24	1.085695
C6	C10	1.479103
C7	H25	1.091024
C7	H26	1.091664
C7	H27	1.086388
C8	H29	1.090926
C8	H28	1.091623
C8	H30	1.091516
C9	C11	1.336895
C9	H31	1.085680
C11	C14	1.497787
C11	C13	1.496828
C12	C15	1.524233
C12	H32	1.092903
C12	C16	1.507374
C13	H35	1.092819
C13	H34	1.087996
C13	H33	1.092966
C14	H38	1.093125
C14	H36	1.089733
C14	H37	1.093510
C15	H39	1.091229
C15	H40	1.091779
C15	C18	1.508625
C16	C19	1.480791
C16	C17	1.341843
C17	C20	1.495995
C17	C18	1.466985
C19	H43	1.091447
C19	H41	1.092775
C19	H42	1.087632
C20	C21	1.500341
C20	H44	1.091303
C20	H45	1.093284
C21	C22	1.327135
C21	H46	1.086033
C22	H47	1.082400
C22	H48	1.084033

Solvation input


CPCM Dielectric	-0.03527226Eh
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	-965.41289938	Eh
Nuclear Repulsion	1883.39788069	Eh
Electronic Energy	-2848.81078007	Eh
One Electron Energy	-5053.23974463	Eh
Two Electron Energy	2204.42896456	Eh
Potential Energy	-1926.41836219	Eh
Kinetic Energy	961.00546281	Eh
Virial Ratio	2.00458628
Dispersion correction	-0.026725036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.77462	-8.39988	0.37474
y	-3.19580	3.54772	0.35191
z	5.22325	-2.89078	2.33247
μ [Debye]			6.07096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41289938	Eh
Final Single Point Energy	-965.43962441
CPCM Dielectric	-0.03527226	Eh
Nuclear Repulsion	1883.39788069	Eh
Dispersion correction	-0.026725036	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License