Allethrin_RS_CONF29_water

Title:	Allethrin_RS_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453847
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_CONF29_water
O	0.376533	1.237473	0.330873
O	0.809029	1.546636	2.502852
O	-3.503399	0.947157	-2.065486
C	3.342225	1.578448	-0.210972
C	3.080254	0.123366	-0.021152
C	2.613784	1.130812	1.044075
C	2.661782	2.373921	-1.298146
C	4.755349	2.053469	0.039763
C	2.133969	-0.640968	-0.867247
C	1.194503	1.336182	1.371253
C	1.760959	-1.907020	-0.657798
C	-1.042135	1.222721	0.514305
C	2.226306	-2.738256	0.498102
C	0.802964	-2.590603	-1.585008
C	-1.722515	1.856201	-0.690452
C	-1.536258	-0.204297	0.537254
C	-2.458036	-0.428076	-0.413404
C	-2.681227	0.799781	-1.181685
C	-1.051947	-1.166067	1.555287
C	-3.224747	-1.690259	-0.658691
C	-4.327927	-1.857794	0.343638
C	-4.432215	-2.881273	1.182120
H	3.932510	-0.449735	0.330941
H	3.219611	1.148926	1.942379
H	2.573588	3.420593	-1.002123
H	3.273635	2.342315	-2.201495
H	1.670054	2.023362	-1.567095
H	4.767048	3.103352	0.338262
H	5.245941	1.477294	0.824968
H	5.355331	1.958263	-0.867128
H	1.732352	-0.136011	-1.739466
H	-1.308341	1.732714	1.442090
H	2.787876	-2.172358	1.239189
H	2.859028	-3.560468	0.152865
H	1.375688	-3.199450	1.005462
H	-0.108266	-2.882012	-1.053801
H	1.229648	-3.511987	-1.990065
H	0.514010	-1.955216	-2.422095
H	-1.007485	2.092628	-1.481707
H	-2.250995	2.777451	-0.444575
H	-1.345539	-0.833967	2.554058
H	-1.451547	-2.165679	1.399764
H	0.036900	-1.235996	1.556595
H	-2.554650	-2.552181	-0.624853
H	-3.648149	-1.658960	-1.666194
H	-5.071366	-1.066431	0.369252
H	-5.247898	-2.950207	1.890309
H	-3.710834	-3.690386	1.187701

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	1.430554
O1	C10	1.327105
O2	C10	1.213836
O3	C18	1.216055
C4	C8	1.511765
C4	C7	1.509214
C4	C5	1.490612
C4	C6	1.518600
C5	C9	1.481735
C5	C6	1.538587
C5	H23	1.085705
C6	H24	1.083653
C6	C10	1.470912
C7	H26	1.091514
C7	H25	1.091297
C7	H27	1.085702
C8	H28	1.091555
C8	H29	1.090507
C8	H30	1.091556
C9	C11	1.336373
C9	H31	1.084916
C11	C14	1.498252
C11	C13	1.497867
C12	H32	1.091670
C12	C16	1.510319
C12	C15	1.521727
C13	H34	1.093416
C13	H35	1.092550
C13	H33	1.088490
C14	H37	1.093197
C14	H38	1.089920
C14	H36	1.094276
C15	H40	1.090160
C15	H39	1.092360
C15	C18	1.508795
C16	C17	1.342945
C16	C19	1.481874
C17	C18	1.465504
C17	C20	1.497036
C19	H42	1.087700
C19	H43	1.091091
C19	H41	1.092717
C20	H44	1.092284
C20	H45	1.093303
C20	C21	1.499913
C21	H46	1.086100
C21	C22	1.327192
C22	H47	1.082415
C22	H48	1.084014

Solvation input


CPCM Dielectric	-0.03673433Eh
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	-965.41198086	Eh
Nuclear Repulsion	1905.96974544	Eh
Electronic Energy	-2871.38172630	Eh
One Electron Energy	-5097.62314729	Eh
Two Electron Energy	2226.24142100	Eh
Potential Energy	-1926.41254273	Eh
Kinetic Energy	961.00056187	Eh
Virial Ratio	2.00459044
Dispersion correction	-0.027666341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.95330	-10.23640	1.71689
y	-11.47864	10.52340	-0.95524
z	-1.20606	1.48039	0.27433
μ [Debye]			5.04242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41198086	Eh
Final Single Point Energy	-965.4396472
CPCM Dielectric	-0.03673433	Eh
Nuclear Repulsion	1905.96974544	Eh
Dispersion correction	-0.027666341	Eh

Report data

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