Allethrin_RS_CONF230_water

Title:	Allethrin_RS_CONF230_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453834
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_CONF230_water
O	0.087973	0.935906	0.636500
O	1.037405	2.147785	-0.976831
O	-2.469920	-1.976984	-1.507918
C	3.761602	1.429494	0.312019
C	3.203465	0.038067	0.360942
C	2.363145	1.233280	0.820344
C	4.061763	2.094325	-1.010336
C	4.772301	1.785415	1.378367
C	2.825323	-0.711616	-0.863960
C	1.135313	1.516767	0.048877
C	2.000233	-1.763326	-0.888720
C	-1.183163	1.014736	-0.024511
C	1.318846	-2.316359	0.324343
C	1.693752	-2.482582	-2.166400
C	-1.267017	0.114163	-1.251699
C	-2.183185	0.441933	0.947933
C	-2.729630	-0.696068	0.494105
C	-2.198071	-0.998163	-0.839482
C	-2.467355	1.143375	2.221107
C	-3.752920	-1.553926	1.152628
C	-5.170806	-1.166904	0.846998
C	-5.567624	-0.104005	0.157939
H	3.549906	-0.575479	1.187282
H	2.218838	1.299604	1.894018
H	5.089198	1.866002	-1.300307
H	3.417838	1.781309	-1.827204
H	3.982214	3.178917	-0.922914
H	4.786463	2.862258	1.557125
H	4.552607	1.293775	2.327042
H	5.776557	1.486031	1.073388
H	3.269174	-0.390646	-1.801408
H	-1.413452	2.058875	-0.249906
H	1.661875	-3.334453	0.522866
H	0.241061	-2.386534	0.162452
H	1.485499	-1.727811	1.223488
H	0.619281	-2.471902	-2.370100
H	1.984492	-3.534423	-2.103767
H	2.206091	-2.041238	-3.020875
H	-0.303935	-0.283480	-1.575726
H	-1.697396	0.643962	-2.103890
H	-1.552409	1.308733	2.792734
H	-2.886514	2.130610	2.012803
H	-3.171529	0.600720	2.848244
H	-3.616389	-1.547563	2.237742
H	-3.604551	-2.595191	0.852195
H	-5.919951	-1.839946	1.251925
H	-6.620291	0.092601	0.001854
H	-4.873447	0.609276	-0.270136

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	1.434899
O1	C10	1.334025
O2	C10	1.208241
O3	C18	1.216059
C4	C6	1.500858
C4	C8	1.511718
C4	C7	1.510205
C4	C5	1.499993
C5	C6	1.531575
C5	C9	1.485059
C5	H23	1.085955
C6	H24	1.085357
C6	C10	1.477531
C7	H27	1.091013
C7	H25	1.091713
C7	H26	1.086228
C8	H28	1.091671
C8	H30	1.091409
C8	H29	1.090853
C9	C11	1.336967
C9	H31	1.085741
C11	C14	1.497907
C11	C13	1.497216
C12	H32	1.092732
C12	C15	1.524485
C12	C16	1.507911
C13	H33	1.092518
C13	H35	1.087485
C13	H34	1.092133
C14	H37	1.093079
C14	H38	1.089680
C14	H36	1.093662
C15	H40	1.091853
C15	H39	1.091165
C15	C18	1.507997
C16	C19	1.481130
C16	C17	1.341495
C17	C20	1.488857
C17	C18	1.467062
C19	H41	1.091433
C19	H42	1.092574
C19	H43	1.087950
C20	H44	1.093688
C20	H45	1.093849
C20	C21	1.501198
C21	H46	1.085435
C21	C22	1.327411
C22	H47	1.082185
C22	H48	1.083467

Solvation input


CPCM Dielectric	-0.03694793Eh
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	-965.41353014	Eh
Nuclear Repulsion	1889.44448070	Eh
Electronic Energy	-2854.85801084	Eh
One Electron Energy	-5065.48520530	Eh
Two Electron Energy	2210.62719447	Eh
Potential Energy	-1926.41859502	Eh
Kinetic Energy	961.00506488	Eh
Virial Ratio	2.00458735
Dispersion correction	-0.026874646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.98630	-8.68299	0.30331
y	-1.76069	2.44743	0.68674
z	4.16976	-1.81567	2.35409
μ [Debye]			6.28054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41353014	Eh
Final Single Point Energy	-965.44040478
CPCM Dielectric	-0.03694793	Eh
Nuclear Repulsion	1889.4444807	Eh
Dispersion correction	-0.026874646	Eh

Report data

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