Allethrin_RS_CONF125_water

Title:	Allethrin_RS_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453789
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_CONF125_water
O	-0.004735	0.719308	0.217326
O	1.310448	0.144616	-1.490449
O	-3.406241	-2.383696	-0.284177
C	3.599433	1.524155	0.118220
C	3.556134	0.131389	0.637604
C	2.264359	0.952178	0.562910
C	3.894399	1.796807	-1.335673
C	4.152016	2.589843	1.035982
C	3.796944	-1.052909	-0.224185
C	1.191279	0.565146	-0.361742
C	3.239121	-2.253042	-0.046385
C	-1.161591	0.384931	-0.552453
C	2.234334	-2.544343	1.024709
C	3.578298	-3.409876	-0.934839
C	-1.384759	-1.113477	-0.721778
C	-2.364258	0.876940	0.209127
C	-3.279077	-0.091018	0.378770
C	-2.787547	-1.339032	-0.211362
C	-2.466288	2.298883	0.611497
C	-4.636403	0.033706	0.997121
C	-5.625045	0.590600	0.015521
C	-6.286106	1.729407	0.182769
H	3.887670	0.013455	1.666199
H	1.902719	1.318603	1.516130
H	3.401053	2.714139	-1.661393
H	4.969039	1.941825	-1.462047
H	3.594260	0.999874	-2.009893
H	3.727348	3.567246	0.799880
H	3.937281	2.376443	2.083651
H	5.235756	2.662788	0.926756
H	4.507083	-0.930589	-1.037039
H	-1.113210	0.895039	-1.519336
H	2.012245	-1.684122	1.653720
H	2.583732	-3.352540	1.673044
H	1.294354	-2.890440	0.584470
H	2.684700	-3.793090	-1.434100
H	3.988987	-4.241529	-0.356560
H	4.304479	-3.140413	-1.701356
H	-0.686197	-1.701309	-0.119627
H	-1.288020	-1.449404	-1.754044
H	-2.464289	2.936884	-0.275999
H	-3.372299	2.506734	1.176386
H	-1.608621	2.601861	1.214093
H	-4.592654	0.670403	1.882761
H	-4.968216	-0.952853	1.331925
H	-5.780908	0.007036	-0.887235
H	-6.986169	2.090727	-0.559719
H	-6.156414	2.339182	1.069727

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	1.337735
O1	C12	1.429225
O2	C10	1.210383
O3	C18	1.216309
C4	C5	1.487088
C4	C6	1.518990
C4	C7	1.508360
C4	C8	1.511068
C5	C6	1.532304
C5	C9	1.484329
C5	H23	1.087121
C6	H24	1.083365
C6	C10	1.468426
C7	H26	1.091720
C7	H25	1.091321
C7	H27	1.086167
C8	H29	1.090532
C8	H30	1.091670
C8	H28	1.091514
C9	C11	1.335327
C9	H31	1.086274
C11	C13	1.497229
C11	C14	1.497550
C12	C15	1.524369
C12	H32	1.094264
C12	C16	1.506149
C13	H34	1.093435
C13	H33	1.088558
C13	H35	1.094146
C14	H37	1.093032
C14	H36	1.092992
C14	H38	1.089724
C15	C18	1.509707
C15	H40	1.089853
C15	H39	1.093673
C16	C19	1.481295
C16	C17	1.342615
C17	C18	1.465400
C17	C20	1.496746
C19	H42	1.087730
C19	H43	1.091105
C19	H41	1.093023
C20	C21	1.500361
C20	H45	1.093386
C20	H44	1.091630
C21	C22	1.327349
C21	H46	1.086190
C22	H47	1.082557
C22	H48	1.084131

Solvation input


CPCM Dielectric	-0.03708350Eh
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	-965.41573222	Eh
Nuclear Repulsion	1825.00005020	Eh
Electronic Energy	-2790.41578242	Eh
One Electron Energy	-4936.55337527	Eh
Two Electron Energy	2146.13759284	Eh
Potential Energy	-1926.41319786	Eh
Kinetic Energy	960.99746564	Eh
Virial Ratio	2.00459758
Dispersion correction	-0.023895239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.36305	-11.40029	0.96276
y	5.03827	-2.89245	2.14582
z	3.04442	-1.81572	1.22870
μ [Debye]			6.74470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41573222	Eh
Final Single Point Energy	-965.43962746
CPCM Dielectric	-0.0370835	Eh
Nuclear Repulsion	1825.0000502	Eh
Dispersion correction	-0.023895239	Eh

Report data

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