Allethrin_RR_CONF222_water

Title:	Allethrin_RR_CONF222_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453587
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_CONF222_water
O	-0.009916	-0.293002	-0.881609
O	0.654871	-1.513302	-2.627450
O	-4.000616	-2.234213	0.341021
C	2.781161	-1.393276	0.146051
C	2.661833	0.103990	0.087655
C	2.295526	-0.713177	-1.123441
C	4.150939	-2.020359	0.082085
C	1.814261	-2.162308	1.011504
C	3.853026	0.984773	0.022037
C	0.918085	-0.886387	-1.624534
C	4.311717	1.737650	1.026040
C	-1.377927	-0.428061	-1.278157
C	5.513939	2.614544	0.849984
C	3.690426	1.781380	2.388638
C	-1.980230	-1.779955	-0.919394
C	-2.174291	0.585794	-0.498777
C	-3.224649	0.017576	0.128332
C	-3.186860	-1.437594	-0.082945
C	-1.796881	2.018758	-0.534565
C	-4.281747	0.622456	0.927053
C	-4.790388	1.845624	0.757376
C	-5.875993	2.423365	1.596841
H	1.824084	0.501869	0.650783
H	3.017710	-0.723499	-1.933783
H	4.611212	-2.026665	1.072249
H	4.085299	-3.055419	-0.258173
H	4.823548	-1.491966	-0.592723
H	0.862232	-1.652766	1.150495
H	1.611997	-3.149573	0.591038
H	2.247458	-2.312251	2.002227
H	4.385409	1.012531	-0.924575
H	-1.465696	-0.214199	-2.347466
H	6.310166	2.331215	1.542987
H	5.914148	2.566180	-0.162578
H	5.272468	3.658117	1.068039
H	3.303688	2.780042	2.608140
H	2.875556	1.071211	2.517642
H	4.439492	1.567779	3.154976
H	-1.290210	-2.388971	-0.329654
H	-2.270905	-2.366985	-1.790686
H	-2.248768	2.506657	-1.402282
H	-0.719159	2.149002	-0.623877
H	-2.140351	2.549723	0.352467
H	-4.698436	-0.006502	1.709075
H	-4.426064	2.474756	-0.048486
H	-5.541579	3.339050	2.089702
H	-6.735299	2.702634	0.983385
H	-6.214796	1.727701	2.363975

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	1.328619
O1	C12	1.430715
O2	C10	1.211670
O3	C18	1.215133
C4	C5	1.503148
C4	C8	1.508415
C4	C6	1.519864
C4	C7	1.507852
C5	H23	1.085009
C5	C6	1.506219
C5	C9	1.482911
C6	C10	1.475954
C6	H24	1.085500
C7	H26	1.091528
C7	H27	1.089481
C7	H25	1.091932
C8	H30	1.091638
C8	H29	1.091968
C8	H28	1.088720
C9	H31	1.086405
C9	C11	1.336130
C11	C13	1.498425
C11	C14	1.498195
C12	C16	1.506496
C12	C15	1.522858
C12	H32	1.094012
C13	H35	1.093115
C13	H34	1.089857
C13	H33	1.092935
C14	H38	1.092703
C14	H36	1.093194
C14	H37	1.088575
C15	H39	1.093079
C15	H40	1.090067
C15	C18	1.507585
C16	C19	1.482263
C16	C17	1.348847
C17	C18	1.470913
C17	C20	1.456465
C19	H43	1.089367
C19	H42	1.089231
C19	H41	1.093243
C20	C21	1.335532
C20	H44	1.086635
C21	C22	1.488968
C21	H45	1.085335
C22	H46	1.092348
C22	H47	1.092120
C22	H48	1.089601

Solvation input


CPCM Dielectric	-0.03729326Eh
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	-965.42324722	Eh
Nuclear Repulsion	1795.70452796	Eh
Electronic Energy	-2761.12777518	Eh
One Electron Energy	-4877.36888879	Eh
Two Electron Energy	2116.24111361	Eh
Potential Energy	-1926.42788295	Eh
Kinetic Energy	961.00463573	Eh
Virial Ratio	2.00459791
Dispersion correction	-0.022536162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.36201	-15.01269	1.34932
y	12.97267	-10.45119	2.52149
z	12.69109	-11.97006	0.72104
μ [Debye]			7.49656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42324722	Eh
Final Single Point Energy	-965.44578338
CPCM Dielectric	-0.03729326	Eh
Nuclear Repulsion	1795.70452796	Eh
Dispersion correction	-0.022536162	Eh

Report data

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