Allethrin_RS_CONF167_water

Title:	Allethrin_RS_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453799
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_CONF167_water
O	-0.260951	0.683054	0.200787
O	1.095077	0.451844	-1.556468
O	-4.182658	-1.269462	-1.159444
C	3.275849	1.015079	0.691903
C	3.272441	-0.463324	0.462242
C	1.951000	0.271190	0.689726
C	3.629105	1.973748	-0.417070
C	3.724635	1.497894	2.050256
C	3.657668	-1.089255	-0.816843
C	0.935249	0.466769	-0.356890
C	4.278058	-2.268559	-0.943416
C	-1.378715	0.897697	-0.666006
C	4.654192	-3.170426	0.196882
C	4.627733	-2.804739	-2.298935
C	-1.924409	-0.384657	-1.283126
C	-2.499281	1.435919	0.184675
C	-3.620321	0.710027	0.051907
C	-3.366042	-0.429726	-0.834680
C	-2.290889	2.644486	1.016680
C	-4.947145	0.906879	0.710735
C	-5.031592	0.092288	1.968827
C	-5.835256	-0.949230	2.142657
H	3.540608	-1.043047	1.338384
H	1.519464	0.124924	1.672730
H	3.147142	2.938935	-0.251228
H	4.707274	2.143323	-0.419560
H	3.353571	1.634453	-1.411684
H	3.259456	2.453750	2.298433
H	3.469587	0.787976	2.837659
H	4.806931	1.639430	2.067440
H	3.442007	-0.543859	-1.727041
H	-1.113125	1.636400	-1.427336
H	3.886516	-3.931113	0.362769
H	4.803031	-2.646337	1.139724
H	5.578018	-3.706166	-0.027735
H	4.288169	-2.153294	-3.103764
H	4.184787	-3.792298	-2.453941
H	5.708264	-2.935508	-2.400278
H	-1.401481	-1.270954	-0.916500
H	-1.860715	-0.396078	-2.371374
H	-1.765517	3.417767	0.453807
H	-3.228082	3.057570	1.384501
H	-1.670081	2.410110	1.884351
H	-5.747027	0.620514	0.024616
H	-5.091000	1.963218	0.948933
H	-4.360030	0.392964	2.767804
H	-5.847717	-1.503468	3.072375
H	-6.516038	-1.281591	1.367514

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	1.430664
O1	C10	1.337414
O2	C10	1.210271
O3	C18	1.215520
C4	C6	1.519408
C4	C8	1.509848
C4	C5	1.496139
C4	C7	1.507865
C5	C6	1.528877
C5	C9	1.475211
C5	H23	1.084259
C6	H24	1.083473
C6	C10	1.471532
C7	H27	1.086415
C7	H26	1.091426
C7	H25	1.091503
C8	H29	1.090430
C8	H30	1.091647
C8	H28	1.091624
C9	H31	1.082787
C9	C11	1.338530
C11	C14	1.499064
C11	C13	1.501706
C12	H32	1.093546
C12	C16	1.506323
C12	C15	1.524156
C13	H34	1.088932
C13	H35	1.091295
C13	H33	1.093384
C14	H36	1.089694
C14	H38	1.093123
C14	H37	1.093390
C15	H40	1.090170
C15	C18	1.510444
C15	H39	1.092424
C16	C17	1.342117
C16	C19	1.481990
C17	C20	1.494412
C17	C18	1.466196
C19	H41	1.091240
C19	H42	1.088238
C19	H43	1.092331
C20	H44	1.092051
C20	H45	1.092376
C20	C21	1.501161
C21	C22	1.326971
C21	H46	1.086170
C22	H48	1.083870
C22	H47	1.082456

Solvation input


CPCM Dielectric	-0.03843908Eh
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	-965.41604957	Eh
Nuclear Repulsion	1781.63145867	Eh
Electronic Energy	-2747.04750824	Eh
One Electron Energy	-4849.89947335	Eh
Two Electron Energy	2102.85196511	Eh
Potential Energy	-1926.40827414	Eh
Kinetic Energy	960.99222457	Eh
Virial Ratio	2.00460339
Dispersion correction	-0.021789877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.33059	-17.83908	1.49152
y	-0.15462	1.90191	1.74729
z	6.83175	-5.02622	1.80552
μ [Debye]			7.42691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41604957	Eh
Final Single Point Energy	-965.43783945
CPCM Dielectric	-0.03843908	Eh
Nuclear Repulsion	1781.63145867	Eh
Dispersion correction	-0.021789877	Eh

Report data

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