Allethrin_RS_CONF175_water

Title:	Allethrin_RS_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453806
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_CONF175_water
O	-0.059046	0.794289	0.425651
O	1.279457	1.037853	-1.342079
O	-3.593481	-1.604388	-1.233116
C	3.595486	1.250270	0.736122
C	3.439732	-0.200204	0.449094
C	2.210769	0.632830	0.833452
C	3.946424	2.225483	-0.359831
C	4.204954	1.624621	2.067103
C	3.616244	-0.769848	-0.910235
C	1.146506	0.853602	-0.153488
C	3.001590	-1.864737	-1.363823
C	-1.202367	0.931703	-0.422854
C	2.000970	-2.637667	-0.563085
C	3.267900	-2.396437	-2.738215
C	-1.526655	-0.330067	-1.214617
C	-2.394508	1.158717	0.467518
C	-3.377698	0.279287	0.219950
C	-2.934695	-0.680267	-0.796838
C	-2.389508	2.270904	1.446183
C	-4.720445	0.171686	0.866064
C	-4.678542	-0.811862	1.998816
C	-5.313162	-1.977180	2.011888
H	3.735745	-0.863178	1.257890
H	1.846242	0.475396	1.841509
H	3.545136	3.214658	-0.133077
H	5.031953	2.320854	-0.422810
H	3.588459	1.939587	-1.344264
H	3.885232	2.620116	2.380245
H	3.929002	0.921740	2.853832
H	5.294284	1.632815	1.996279
H	4.320730	-0.265272	-1.565281
H	-1.069190	1.798902	-1.075709
H	1.796981	-2.199791	0.412130
H	2.343147	-3.663430	-0.403649
H	1.053108	-2.712507	-1.102537
H	3.999596	-1.794881	-3.276980
H	2.349306	-2.422361	-3.329966
H	3.637530	-3.424186	-2.698273
H	-0.853077	-1.155861	-0.971150
H	-1.477021	-0.179229	-2.293428
H	-2.029903	3.190922	0.981722
H	-3.376081	2.456278	1.866099
H	-1.712307	2.051779	2.274581
H	-5.462629	-0.139531	0.127767
H	-5.031233	1.149551	1.240503
H	-4.058782	-0.527291	2.844145
H	-5.232526	-2.653829	2.852909
H	-5.931926	-2.299890	1.182646

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	C10	1.338759
O1	C12	1.430394
O2	C10	1.210113
O3	C18	1.215869
C4	C5	1.486781
C4	C6	1.519259
C4	C7	1.508413
C4	C8	1.510993
C5	C6	1.533632
C5	C9	1.484394
C5	H23	1.086880
C6	H24	1.083441
C6	C10	1.468144
C7	H26	1.091529
C7	H25	1.091291
C7	H27	1.085810
C8	H29	1.090474
C8	H30	1.091661
C8	H28	1.091462
C9	C11	1.335037
C9	H31	1.086270
C11	C13	1.496610
C11	C14	1.497524
C12	C16	1.505157
C12	H32	1.093613
C12	C15	1.524505
C13	H34	1.093021
C13	H33	1.088297
C13	H35	1.093184
C14	H38	1.092927
C14	H37	1.093003
C14	H36	1.089732
C15	H40	1.090435
C15	C18	1.509886
C15	H39	1.093124
C16	C19	1.481476
C16	C17	1.342144
C17	C20	1.493992
C17	C18	1.466579
C19	H41	1.091546
C19	H43	1.092181
C19	H42	1.088126
C20	H45	1.092252
C20	H44	1.092143
C20	C21	1.500750
C21	H46	1.086123
C21	C22	1.326981
C22	H47	1.082438
C22	H48	1.083814

Solvation input


CPCM Dielectric	-0.03894878Eh
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	-965.41590975	Eh
Nuclear Repulsion	1832.04693419	Eh
Electronic Energy	-2797.46284394	Eh
One Electron Energy	-4950.87377868	Eh
Two Electron Energy	2153.41093474	Eh
Potential Energy	-1926.42723567	Eh
Kinetic Energy	961.01132592	Eh
Virial Ratio	2.00458328
Dispersion correction	-0.023771385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.29404	-12.29111	1.00293
y	-0.48273	2.01572	1.53299
z	4.95753	-3.09504	1.86249
μ [Debye]			6.64027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41590975	Eh
Final Single Point Energy	-965.43968113
CPCM Dielectric	-0.03894878	Eh
Nuclear Repulsion	1832.04693419	Eh
Dispersion correction	-0.023771385	Eh

Report data

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