Allethrin_RS_CONF255_water

Title:	Allethrin_RS_CONF255_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453846
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_CONF255_water
O	0.219027	0.732936	0.508637
O	0.503912	2.498703	1.833507
O	-3.945241	1.828323	-1.274312
C	3.061019	1.120794	-0.454652
C	3.194462	0.225924	0.733921
C	2.420329	1.529175	0.864706
C	2.234168	0.706009	-1.647658
C	4.270025	1.940434	-0.840666
C	2.555924	-1.111545	0.852036
C	0.974047	1.637896	1.118941
C	2.929365	-2.186895	0.152940
C	-1.192559	0.768939	0.737128
C	4.010211	-2.167971	-0.882951
C	2.284157	-3.521844	0.367269
C	-1.915277	1.923537	0.052645
C	-1.778108	-0.474295	0.122900
C	-2.827149	-0.195319	-0.666552
C	-3.032315	1.254385	-0.712052
C	-1.237885	-1.812337	0.458767
C	-3.715718	-1.162006	-1.371043
C	-4.760343	-1.803828	-0.503537
C	-4.909368	-1.646038	0.805894
H	4.157390	0.292043	1.235876
H	2.949598	2.311297	1.396078
H	2.898568	0.317093	-2.421462
H	1.507042	-0.070928	-1.431030
H	1.705181	1.559660	-2.075158
H	3.976848	2.842701	-1.380853
H	4.850737	2.246738	0.030156
H	4.927831	1.362784	-1.493634
H	1.781609	-1.230529	1.604050
H	-1.380873	0.762318	1.815093
H	4.803310	-2.871758	-0.616729
H	4.466524	-1.188584	-1.013988
H	3.623872	-2.493610	-1.851984
H	1.834522	-3.890816	-0.558072
H	1.507444	-3.489020	1.131252
H	3.023625	-4.268343	0.668726
H	-1.264226	2.442272	-0.655977
H	-2.304164	2.667471	0.747108
H	-1.854998	-2.615535	0.061785
H	-0.227933	-1.933835	0.060751
H	-1.166377	-1.935061	1.541596
H	-3.116455	-1.954405	-1.829137
H	-4.214727	-0.663954	-2.207086
H	-5.437605	-2.466833	-1.033038
H	-5.694361	-2.165712	1.339977
H	-4.270086	-0.998472	1.394185

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	1.430412
O1	C10	1.327207
O2	C10	1.213516
O3	C18	1.216131
C4	C5	1.493755
C4	C8	1.510798
C4	C6	1.522486
C4	C7	1.509633
C5	H23	1.087916
C5	C6	1.521463
C5	C9	1.486777
C6	H24	1.083604
C6	C10	1.472477
C7	H26	1.085942
C7	H25	1.091538
C7	H27	1.091469
C8	H29	1.090587
C8	H28	1.091714
C8	H30	1.092133
C9	C11	1.335878
C9	H31	1.085931
C11	C14	1.498105
C11	C13	1.497216
C12	C16	1.505249
C12	H32	1.094310
C12	C15	1.524446
C13	H34	1.088389
C13	H33	1.093250
C13	H35	1.092851
C14	H38	1.093138
C14	H37	1.089968
C14	H36	1.092963
C15	H39	1.093206
C15	C18	1.510066
C15	H40	1.089472
C16	C17	1.342218
C16	C19	1.481555
C17	C18	1.464857
C17	C20	1.490083
C19	H41	1.087911
C19	H43	1.092105
C19	H42	1.092328
C20	H44	1.094012
C20	C21	1.501913
C20	H45	1.093633
C21	H46	1.085648
C21	C22	1.327296
C22	H48	1.083563
C22	H47	1.082368

Solvation input


CPCM Dielectric	-0.03861339Eh
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	-965.41292797	Eh
Nuclear Repulsion	1872.15930988	Eh
Electronic Energy	-2837.57223786	Eh
One Electron Energy	-5029.98298972	Eh
Two Electron Energy	2192.41075186	Eh
Potential Energy	-1926.41113440	Eh
Kinetic Energy	960.99820642	Eh
Virial Ratio	2.00459389
Dispersion correction	-0.026729530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.26352	-14.05187	2.21165
y	-16.57352	13.99208	-2.58144
z	-5.32421	5.09376	-0.23044
μ [Debye]			8.66018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41292797	Eh
Final Single Point Energy	-965.4396575
CPCM Dielectric	-0.03861339	Eh
Nuclear Repulsion	1872.15930988	Eh
Dispersion correction	-0.026729530	Eh

Report data

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