Allethrin_CONF305_water

Title:	Allethrin_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453441
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_CONF305_water
O	-0.144431	0.470320	0.369784
O	-0.729742	2.208358	1.639949
O	4.230368	1.330230	-0.874610
C	-2.710092	1.498169	-1.183751
C	-2.776428	0.095020	-0.678430
C	-2.378818	1.204878	0.272353
C	-1.608488	1.871497	-2.145946
C	-3.986524	2.269074	-1.412887
C	-4.053696	-0.636413	-0.480346
C	-1.021544	1.358268	0.827102
C	-4.189394	-1.717647	0.292216
C	1.201380	0.543122	0.843894
C	-5.495857	-2.440561	0.405570
C	-3.065276	-2.302488	1.091538
C	2.042634	1.601573	0.142434
C	1.865126	-0.769094	0.525252
C	3.031475	-0.591594	-0.115095
C	3.247629	0.839257	-0.354220
C	1.242718	-2.039997	0.966070
C	4.055603	-1.612532	-0.493244
C	5.131077	-1.676060	0.552056
C	6.400529	-1.343438	0.354757
H	-1.948761	-0.530001	-1.000441
H	-3.137373	1.537296	0.972709
H	-1.318223	2.916666	-2.022568
H	-0.716291	1.257762	-2.033789
H	-1.957514	1.747900	-3.172810
H	-3.798147	3.342841	-1.360750
H	-4.392972	2.054087	-2.403149
H	-4.755774	2.034750	-0.677435
H	-4.921948	-0.280177	-1.027160
H	1.196295	0.685259	1.928290
H	-5.392209	-3.485321	0.101286
H	-5.846475	-2.455077	1.440609
H	-6.272817	-1.986447	-0.209199
H	-2.786384	-3.286307	0.704473
H	-2.170759	-1.681196	1.097831
H	-3.371287	-2.457624	2.128899
H	2.341233	2.421333	0.795741
H	1.513716	2.036390	-0.709636
H	1.910287	-2.891120	0.851208
H	0.334553	-2.245642	0.394409
H	0.943609	-1.975187	2.014091
H	3.583392	-2.591911	-0.596252
H	4.490298	-1.364200	-1.463755
H	4.810560	-2.006440	1.535989
H	7.129120	-1.404158	1.153060
H	6.759521	-1.003579	-0.609694

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	1.428736
O1	C10	1.329255
O2	C10	1.211826
O3	C18	1.215581
C4	C5	1.492842
C4	C6	1.521841
C4	C8	1.508667
C4	C7	1.509544
C5	C6	1.514552
C5	H23	1.085990
C5	C9	1.485141
C6	C10	1.474269
C6	H24	1.084622
C7	H27	1.091579
C7	H25	1.091721
C7	H26	1.088699
C8	H28	1.091412
C8	H29	1.091805
C8	H30	1.089744
C9	C11	1.335789
C9	H31	1.086173
C11	C13	1.497431
C11	C14	1.498198
C12	C15	1.523179
C12	C16	1.504660
C12	H32	1.093683
C13	H34	1.092909
C13	H35	1.089875
C13	H33	1.093094
C14	H37	1.089130
C14	H36	1.093389
C14	H38	1.092624
C15	H39	1.089944
C15	H40	1.093089
C15	C18	1.509902
C16	C17	1.342356
C16	C19	1.482197
C17	C18	1.466710
C17	C20	1.494707
C19	H41	1.087774
C19	H43	1.091794
C19	H42	1.092634
C20	C21	1.501110
C20	H45	1.092026
C20	H44	1.092143
C21	H46	1.086281
C21	C22	1.327054
C22	H48	1.083764
C22	H47	1.082506

Solvation input


CPCM Dielectric	-0.03935838Eh
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	-965.41565314	Eh
Nuclear Repulsion	1819.72515544	Eh
Electronic Energy	-2785.14080858	Eh
One Electron Energy	-4925.15917048	Eh
Two Electron Energy	2140.01836190	Eh
Potential Energy	-1926.42431545	Eh
Kinetic Energy	961.00866231	Eh
Virial Ratio	2.00458580
Dispersion correction	-0.024106619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.53938	14.57543	-1.96396
y	-11.33449	9.09442	-2.24007
z	-2.73484	2.80495	0.07011
μ [Debye]			7.57437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41565314	Eh
Final Single Point Energy	-965.43975976
CPCM Dielectric	-0.03935838	Eh
Nuclear Repulsion	1819.72515544	Eh
Dispersion correction	-0.024106619	Eh

Report data

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