Allethrin_RS_CONF102_water

Title:	Allethrin_RS_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453777
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_CONF102_water
O	-0.037823	0.289571	0.298337
O	1.264700	-1.083212	-0.900408
O	-4.430333	-0.260760	1.600436
C	3.383482	1.181626	-0.792002
C	3.578347	0.426965	0.474420
C	2.174843	0.904679	0.086306
C	3.555494	0.505570	-2.129832
C	3.821165	2.627301	-0.809373
C	3.942431	-1.011726	0.503622
C	1.131195	-0.073703	-0.247909
C	3.557355	-1.873139	1.448356
C	-1.183240	-0.552582	0.144660
C	2.648520	-1.497748	2.578815
C	3.987042	-3.307086	1.421064
C	-2.024749	-0.529657	1.412568
C	-2.092663	-0.027574	-0.939375
C	-3.354015	0.112942	-0.499360
C	-3.419222	-0.227028	0.925551
C	-1.569556	0.221462	-2.303019
C	-4.566631	0.574949	-1.240184
C	-4.857169	2.012084	-0.919848
C	-5.912019	2.435629	-0.234789
H	3.978028	1.011100	1.299786
H	1.812037	1.754658	0.651652
H	2.909355	0.967135	-2.878537
H	4.586194	0.632731	-2.466409
H	3.346106	-0.559898	-2.120154
H	3.256234	3.198229	-1.548495
H	3.683334	3.107318	0.160312
H	4.878646	2.701994	-1.069884
H	4.583676	-1.372509	-0.295520
H	-0.868742	-1.569030	-0.101302
H	2.513272	-0.422774	2.684235
H	3.028588	-1.883301	3.527636
H	1.660067	-1.945567	2.439012
H	3.120244	-3.972947	1.410668
H	4.560797	-3.563001	2.315331
H	4.599016	-3.536732	0.548961
H	-1.704305	0.265469	2.090016
H	-1.992097	-1.466089	1.969554
H	-1.100160	-0.679085	-2.703594
H	-2.348175	0.540097	-2.992649
H	-0.800512	0.997192	-2.288045
H	-5.422702	-0.047875	-0.970325
H	-4.414241	0.458907	-2.315308
H	-4.122203	2.731590	-1.268556
H	-6.062673	3.486716	-0.024922
H	-6.664715	1.749996	0.136708

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	1.429971
O1	C10	1.340506
O2	C10	1.209416
O3	C18	1.216122
C4	C5	1.487048
C4	C8	1.510577
C4	C6	1.519517
C4	C7	1.508784
C5	H23	1.087285
C5	C6	1.532536
C5	C9	1.484332
C6	H24	1.083378
C6	C10	1.469058
C7	H26	1.091694
C7	H25	1.091374
C7	H27	1.085891
C8	H29	1.090735
C8	H30	1.091655
C8	H28	1.091516
C9	H31	1.086272
C9	C11	1.335230
C11	C14	1.497191
C11	C13	1.498278
C12	H32	1.092050
C12	C15	1.521924
C12	C16	1.509243
C13	H35	1.094133
C13	H34	1.092412
C13	H33	1.088565
C14	H37	1.092886
C14	H38	1.089868
C14	H36	1.093077
C15	H40	1.090048
C15	C18	1.507755
C15	H39	1.092632
C16	C19	1.481616
C16	C17	1.343267
C17	C18	1.466357
C17	C20	1.494225
C19	H43	1.092433
C19	H42	1.087826
C19	H41	1.091686
C20	C21	1.500795
C20	H45	1.092053
C20	H44	1.092516
C21	C22	1.327179
C21	H46	1.086030
C22	H47	1.082370
C22	H48	1.083815

Solvation input


CPCM Dielectric	-0.03781904Eh
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	-965.41479232	Eh
Nuclear Repulsion	1823.77054414	Eh
Electronic Energy	-2789.18533647	Eh
One Electron Energy	-4934.11254605	Eh
Two Electron Energy	2144.92720958	Eh
Potential Energy	-1926.41687003	Eh
Kinetic Energy	961.00207771	Eh
Virial Ratio	2.00459178
Dispersion correction	-0.023771450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.95316	-14.18579	1.76737
y	1.71466	-1.00538	0.70928
z	-3.45256	2.65701	-0.79555
μ [Debye]			5.24594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41479232	Eh
Final Single Point Energy	-965.43856378
CPCM Dielectric	-0.03781904	Eh
Nuclear Repulsion	1823.77054414	Eh
Dispersion correction	-0.023771450	Eh

Report data

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