Allethrin_RR_CONF94_water

Title:	Allethrin_RR_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453611
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_RR_CONF94_water
O	0.034742	0.641725	-0.747492
O	0.515937	2.809067	-1.038433
O	-3.945705	-1.560951	-1.550637
C	3.053180	0.333119	-1.454781
C	2.739461	-0.021570	-0.030643
C	2.282559	1.311903	-0.582998
C	4.456153	0.747142	-1.826512
C	2.354797	-0.426474	-2.556455
C	3.768019	-0.025768	1.030496
C	0.871388	1.673048	-0.812718
C	4.043456	-1.032968	1.864999
C	-1.360757	0.823148	-1.006785
C	5.103739	-0.887273	2.914770
C	3.354068	-2.363285	1.854629
C	-1.897539	-0.321117	-1.845770
C	-2.138330	0.761081	0.281054
C	-3.153430	-0.130108	0.218803
C	-3.126845	-0.783030	-1.103937
C	-1.761779	1.654421	1.402052
C	-4.128359	-0.382553	1.269398
C	-5.079061	-1.323018	1.280765
C	-6.036347	-1.511750	2.405566
H	1.958834	-0.766386	0.073713
H	2.863778	2.174193	-0.273536
H	4.931888	1.365298	-1.066333
H	5.083154	-0.133340	-1.980220
H	4.452623	1.315782	-2.758099
H	2.988339	-1.251425	-2.887760
H	1.403299	-0.856062	-2.249949
H	2.174673	0.214020	-3.422185
H	4.345143	0.888419	1.136851
H	-1.527766	1.786483	-1.493504
H	5.889299	-1.636152	2.786600
H	5.569727	0.097390	2.896365
H	4.688902	-1.045660	3.913567
H	2.642741	-2.482082	1.040644
H	4.085786	-3.169945	1.774566
H	2.819800	-2.527857	2.793201
H	-1.184994	-1.148790	-1.890918
H	-2.136170	-0.036301	-2.870108
H	-2.458986	1.609076	2.234859
H	-1.702433	2.689807	1.060432
H	-0.771747	1.393574	1.784089
H	-4.058584	0.268459	2.135884
H	-5.188905	-2.004835	0.447624
H	-5.959790	-2.520780	2.816818
H	-5.869249	-0.800013	3.213757
H	-7.067102	-1.400955	2.060865

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	1.329608
O1	C12	1.430931
O2	C10	1.211541
O3	C18	1.214592
C4	C6	1.520487
C4	C7	1.509282
C4	C5	1.500797
C4	C8	1.509439
C5	C6	1.513937
C5	C9	1.477824
C5	H23	1.083983
C6	H24	1.084955
C6	C10	1.474653
C7	H26	1.091790
C7	H27	1.091429
C7	H25	1.089180
C8	H29	1.088044
C8	H28	1.091642
C8	H30	1.091863
C9	H31	1.086334
C9	C11	1.336680
C11	C14	1.498368
C11	C13	1.499149
C12	C16	1.505656
C12	H32	1.092155
C12	C15	1.517028
C13	H35	1.093056
C13	H33	1.092864
C13	H34	1.089516
C14	H38	1.092448
C14	H36	1.087507
C14	H37	1.092026
C15	H40	1.089648
C15	C18	1.508268
C15	H39	1.093070
C16	C19	1.482054
C16	C17	1.352228
C17	C20	1.455323
C17	C18	1.475349
C19	H42	1.091902
C19	H43	1.092775
C19	H41	1.087070
C20	C21	1.337325
C20	H44	1.086040
C21	C22	1.489024
C21	H45	1.082157
C22	H46	1.092305
C22	H48	1.092497
C22	H47	1.089800

Solvation input


CPCM Dielectric	-0.03480610Eh
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	-965.42339158	Eh
Nuclear Repulsion	1791.07083845	Eh
Electronic Energy	-2756.49423003	Eh
One Electron Energy	-4868.15565644	Eh
Two Electron Energy	2111.66142641	Eh
Potential Energy	-1926.42694922	Eh
Kinetic Energy	961.00355764	Eh
Virial Ratio	2.00459919
Dispersion correction	-0.021835450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.49028	-15.00592	1.48436
y	-7.40131	7.19020	-0.21111
z	10.72095	-9.55343	1.16752
μ [Debye]			4.83009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42339158	Eh
Final Single Point Energy	-965.44522703
CPCM Dielectric	-0.0348061	Eh
Nuclear Repulsion	1791.07083845	Eh
Dispersion correction	-0.021835450	Eh

Report data

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