Allethrin_CONF69_water

Title:	Allethrin_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453459
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_CONF69_water
O	0.492788	0.746640	-0.065670
O	-0.675991	0.591036	1.842592
O	4.816282	2.160813	-0.796314
C	-2.459323	-1.220413	-0.037326
C	-3.137025	0.088504	0.226884
C	-1.710505	0.087452	-0.257912
C	-2.126450	-2.109461	1.134144
C	-2.814540	-1.984193	-1.287853
C	-4.206564	0.620533	-0.655966
C	-0.615178	0.495186	0.637962
C	-5.512206	0.425677	-0.452921
C	1.692508	1.143011	0.605654
C	-6.545183	1.016661	-1.362976
C	-6.054020	-0.382334	0.686033
C	2.455186	2.152386	-0.239269
C	2.630627	-0.028693	0.753355
C	3.855265	0.253131	0.279865
C	3.854822	1.592113	-0.315946
C	2.180965	-1.294014	1.380800
C	5.061872	-0.621439	0.292083
C	5.113243	-1.634947	-0.814773
C	4.184433	-1.844707	-1.739370
H	-3.250528	0.317220	1.283051
H	-1.553523	0.345094	-1.299854
H	-1.992544	-1.560552	2.063506
H	-2.940462	-2.819493	1.292761
H	-1.219297	-2.688522	0.948368
H	-2.025070	-2.694773	-1.539100
H	-3.735827	-2.551333	-1.139745
H	-2.960498	-1.332589	-2.148579
H	-3.894020	1.206784	-1.515362
H	1.452721	1.549205	1.590682
H	-6.099289	1.591192	-2.174614
H	-7.172650	0.237379	-1.802501
H	-7.217955	1.678747	-0.811644
H	-6.723435	-1.162649	0.315784
H	-5.278414	-0.863780	1.279467
H	-6.651351	0.241850	1.355882
H	2.452840	3.158155	0.180617
H	2.042618	2.216208	-1.248784
H	3.003542	-1.989745	1.534361
H	1.439459	-1.791497	0.749778
H	1.700354	-1.104347	2.341952
H	5.963493	-0.004292	0.240882
H	5.133286	-1.151046	1.246730
H	6.012345	-2.243364	-0.824922
H	4.316901	-2.609993	-2.493231
H	3.265060	-1.273127	-1.785163

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	1.430774
O1	C10	1.336382
O2	C10	1.209966
O3	C18	1.215968
C4	C6	1.523121
C4	C8	1.507765
C4	C7	1.507830
C4	C5	1.497448
C5	C6	1.506648
C5	C9	1.485393
C5	H23	1.086592
C6	H24	1.084742
C6	C10	1.472609
C7	H25	1.087633
C7	H27	1.092131
C7	H26	1.091751
C8	H28	1.091472
C8	H30	1.089376
C8	H29	1.091949
C9	C11	1.335626
C9	H31	1.086248
C11	C13	1.498167
C11	C14	1.497885
C12	C16	1.508235
C12	H32	1.092141
C12	C15	1.521319
C13	H35	1.093136
C13	H33	1.089800
C13	H34	1.092784
C14	H37	1.088815
C14	H36	1.092745
C14	H38	1.093210
C15	H39	1.089900
C15	C18	1.509558
C15	H40	1.092431
C16	C17	1.342891
C16	C19	1.482201
C17	C18	1.465559
C17	C20	1.490276
C19	H41	1.088235
C19	H43	1.091226
C19	H42	1.093393
C20	H45	1.094045
C20	C21	1.501655
C20	H44	1.093806
C21	H46	1.085660
C21	C22	1.327240
C22	H47	1.082366
C22	H48	1.083535

Solvation input


CPCM Dielectric	-0.03554150Eh
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	-965.41783650	Eh
Nuclear Repulsion	1794.40496088	Eh
Electronic Energy	-2759.82279738	Eh
One Electron Energy	-4874.86510434	Eh
Two Electron Energy	2115.04230696	Eh
Potential Energy	-1926.41543178	Eh
Kinetic Energy	960.99759528	Eh
Virial Ratio	2.00459964
Dispersion correction	-0.023697825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.10813	22.35250	-1.75564
y	-14.42841	12.84461	-1.58380
z	-2.14168	2.30896	0.16729
μ [Debye]			6.02501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4178365	Eh
Final Single Point Energy	-965.44153432
CPCM Dielectric	-0.0355415	Eh
Nuclear Repulsion	1794.40496088	Eh
Dispersion correction	-0.023697825	Eh

Report data

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