Allethrin_RS_CONF226_water

Title:	Allethrin_RS_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453830
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_CONF226_water
O	0.165451	1.037187	0.400880
O	0.590906	2.291892	2.199864
O	-3.471250	0.397386	-2.232372
C	3.219486	0.978349	0.099344
C	2.780358	-0.330763	0.669824
C	2.328376	0.957031	1.336509
C	2.693263	1.467058	-1.228022
C	4.646338	1.402984	0.350930
C	1.861761	-1.281402	-0.010653
C	0.956952	1.493725	1.362979
C	2.164201	-1.957303	-1.122347
C	-1.188606	1.495173	0.296759
C	3.457139	-1.809863	-1.863419
C	1.204764	-2.940440	-1.721034
C	-1.601753	1.516494	-1.167760
C	-2.117715	0.501768	0.950736
C	-3.037869	0.037219	0.090757
C	-2.806377	0.611268	-1.237184
C	-1.963323	0.130554	2.377062
C	-4.109190	-0.962954	0.355329
C	-3.639788	-2.388889	0.313798
C	-2.390095	-2.803351	0.143511
H	3.542016	-0.825489	1.269373
H	2.843998	1.198760	2.258617
H	2.566672	2.551344	-1.217688
H	3.418567	1.234685	-2.009451
H	1.749052	1.017680	-1.522433
H	5.307619	0.976879	-0.406712
H	4.746579	2.489009	0.304478
H	5.004471	1.075430	1.327433
H	0.911068	-1.489272	0.471079
H	-1.288406	2.477598	0.761847
H	4.159942	-1.135462	-1.378111
H	3.284032	-1.444393	-2.878785
H	3.945690	-2.782101	-1.967924
H	1.648147	-3.937585	-1.779997
H	0.946869	-2.657511	-2.744963
H	0.279836	-3.014897	-1.149866
H	-0.814424	1.130713	-1.818968
H	-1.852630	2.517181	-1.521251
H	-2.773836	-0.507708	2.723229
H	-1.027275	-0.411402	2.534317
H	-1.925797	1.018471	3.010020
H	-4.917946	-0.840121	-0.370654
H	-4.569892	-0.778886	1.330481
H	-4.425416	-3.126261	0.446421
H	-2.152524	-3.859180	0.136438
H	-1.560938	-2.118938	0.007118

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	1.433200
O1	C10	1.326852
O2	C10	1.213028
O3	C18	1.215813
C4	C6	1.524831
C4	C8	1.509807
C4	C7	1.509188
C4	C5	1.494006
C5	C6	1.518937
C5	H23	1.088272
C5	C9	1.486803
C6	C10	1.472938
C6	H24	1.083781
C7	H26	1.091189
C7	H25	1.091700
C7	H27	1.086348
C8	H29	1.091630
C8	H30	1.090463
C8	H28	1.092190
C9	H31	1.085860
C9	C11	1.335730
C11	C14	1.498501
C11	C13	1.497536
C12	H32	1.091525
C12	C16	1.509233
C12	C15	1.521828
C13	H34	1.092933
C13	H35	1.093092
C13	H33	1.088243
C14	H37	1.093156
C14	H36	1.092869
C14	H38	1.089619
C15	H40	1.090536
C15	H39	1.092147
C15	C18	1.508434
C16	C19	1.481905
C16	C17	1.342406
C17	C20	1.489320
C17	C18	1.465110
C19	H43	1.091073
C19	H42	1.092992
C19	H41	1.088183
C20	C21	1.501784
C20	H45	1.094097
C20	H44	1.093721
C21	H46	1.085596
C21	C22	1.327595
C22	H47	1.082250
C22	H48	1.083755

Solvation input


CPCM Dielectric	-0.03709987Eh
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	-965.41153693	Eh
Nuclear Repulsion	1902.45243670	Eh
Electronic Energy	-2867.86397363	Eh
One Electron Energy	-5090.84842871	Eh
Two Electron Energy	2222.98445507	Eh
Potential Energy	-1926.41696069	Eh
Kinetic Energy	961.00542376	Eh
Virial Ratio	2.00458490
Dispersion correction	-0.027473754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.68741	-14.32758	1.35982
y	-10.62433	10.03133	-0.59299
z	-4.05420	4.72218	0.66798
μ [Debye]			4.13537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41153693	Eh
Final Single Point Energy	-965.43901069
CPCM Dielectric	-0.03709987	Eh
Nuclear Repulsion	1902.4524367	Eh
Dispersion correction	-0.027473754	Eh

Report data

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