Allethrin_RS_CONF12_water

Title:	Allethrin_RS_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453786
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_CONF12_water
O	0.357857	1.118123	0.346923
O	0.961167	1.949776	2.331836
O	-3.389475	0.418578	-1.957096
C	3.407783	1.391388	-0.246306
C	3.029037	-0.042082	-0.091499
C	2.619993	0.962087	0.982646
C	2.765697	2.238415	-1.316967
C	4.843778	1.773631	0.020274
C	2.102497	-0.718848	-1.035454
C	1.246028	1.394650	1.290719
C	1.380910	-1.810686	-0.772651
C	-1.025950	1.448381	0.529670
C	1.330120	-2.463583	0.573290
C	0.543322	-2.459433	-1.831450
C	-1.655991	1.692754	-0.834351
C	-1.759918	0.252976	1.092168
C	-2.699590	-0.199159	0.246219
C	-2.683807	0.598503	-0.984109
C	-1.421897	-0.296415	2.426683
C	-3.616181	-1.367328	0.422934
C	-2.950839	-2.638608	-0.014339
C	-3.362403	-3.402527	-1.018427
H	3.829938	-0.682683	0.269641
H	3.213516	0.921918	1.888867
H	3.340613	2.157039	-2.241380
H	1.739904	1.963495	-1.549396
H	2.769438	3.289569	-1.023408
H	4.919753	2.812799	0.345692
H	5.293283	1.147631	0.791843
H	5.441878	1.664897	-0.886587
H	2.059245	-0.311155	-2.041562
H	-1.123247	2.311943	1.189840
H	0.294404	-2.581639	0.903569
H	1.866685	-1.906985	1.340128
H	1.752742	-3.471152	0.532691
H	0.644913	-1.963671	-2.796672
H	-0.514523	-2.447827	-1.555642
H	0.815535	-3.510200	-1.960601
H	-0.927159	1.651627	-1.645542
H	-2.145265	2.666466	-0.890966
H	-1.429896	0.489447	3.183480
H	-2.115032	-1.077482	2.732912
H	-0.419027	-0.729655	2.428821
H	-4.533307	-1.209320	-0.147866
H	-3.905574	-1.450932	1.473623
H	-2.061538	-2.920739	0.543287
H	-2.834382	-4.307787	-1.289716
H	-4.240587	-3.154614	-1.603377

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	1.434360
O1	C10	1.325166
O2	C10	1.213769
O3	C18	1.215337
C4	C6	1.521590
C4	C8	1.509721
C4	C7	1.508656
C4	C5	1.490721
C5	C6	1.526257
C5	H23	1.087306
C5	C9	1.485779
C6	C10	1.473024
C6	H24	1.084029
C7	H27	1.091382
C7	H26	1.087132
C7	H25	1.091645
C8	H28	1.091576
C8	H29	1.090527
C8	H30	1.091762
C9	C11	1.334865
C9	H31	1.086433
C11	C14	1.497826
C11	C13	1.496800
C12	H32	1.091343
C12	C16	1.511326
C12	C15	1.522243
C13	H34	1.088919
C13	H35	1.093368
C13	H33	1.093494
C14	H36	1.089841
C14	H38	1.093111
C14	H37	1.093271
C15	H40	1.091196
C15	H39	1.091292
C15	C18	1.508714
C16	C19	1.482234
C16	C17	1.342773
C17	C18	1.466363
C17	C20	1.495321
C19	H41	1.091048
C19	H43	1.092451
C19	H42	1.088245
C20	H45	1.093017
C20	C21	1.500013
C20	H44	1.091741
C21	C22	1.327083
C21	H46	1.086923
C22	H48	1.083898
C22	H47	1.082543

Solvation input


CPCM Dielectric	-0.03789851Eh
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	-965.41135412	Eh
Nuclear Repulsion	1923.62111652	Eh
Electronic Energy	-2889.03247064	Eh
One Electron Energy	-5133.33495063	Eh
Two Electron Energy	2244.30248000	Eh
Potential Energy	-1926.41722660	Eh
Kinetic Energy	961.00587248	Eh
Virial Ratio	2.00458424
Dispersion correction	-0.028438991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.66645	-9.42068	1.24577
y	-10.04052	9.56824	-0.47227
z	-2.09845	2.89154	0.79309
μ [Debye]			3.94101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41135412	Eh
Final Single Point Energy	-965.43979311
CPCM Dielectric	-0.03789851	Eh
Nuclear Repulsion	1923.62111652	Eh
Dispersion correction	-0.028438991	Eh

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