Allethrin_CONF222_water

Title:	Allethrin_CONF222_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453423
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_CONF222_water
O	0.355501	-0.464395	0.571299
O	-0.954769	0.437994	2.137793
O	3.576492	2.732091	-0.089983
C	-3.042936	-1.622058	0.929541
C	-3.330501	-0.230151	0.488152
C	-1.927245	-0.780888	0.320866
C	-3.042333	-1.943837	2.403147
C	-3.511495	-2.771175	0.070532
C	-4.153805	0.080818	-0.709291
C	-0.834233	-0.209293	1.121027
C	-3.906572	1.079094	-1.560937
C	1.508366	0.110853	1.196111
C	-4.797805	1.345122	-2.734725
C	-2.731785	1.999382	-1.432946
C	1.675260	1.596994	0.901569
C	2.715602	-0.549037	0.588025
C	3.582730	0.347945	0.093081
C	3.031818	1.697848	0.245586
C	2.849218	-2.024133	0.603858
C	4.888912	0.082631	-0.571758
C	4.780967	-0.286124	-2.023593
C	3.662366	-0.482251	-2.710454
H	-3.415883	0.485868	1.302604
H	-1.641131	-1.069053	-0.684209
H	-4.034664	-2.287039	2.700878
H	-2.338220	-2.746192	2.629406
H	-2.794051	-1.089553	3.029111
H	-3.464601	-2.543347	-0.994069
H	-2.899146	-3.656861	0.247504
H	-4.543956	-3.031515	0.311200
H	-5.030495	-0.539050	-0.876283
H	1.481743	-0.093486	2.270069
H	-4.235388	1.298226	-3.670675
H	-5.620491	0.633375	-2.797937
H	-5.223275	2.350360	-2.681666
H	-3.050001	3.041417	-1.509168
H	-2.190922	1.885316	-0.495560
H	-2.024008	1.834151	-2.249478
H	1.634037	2.217746	1.796777
H	0.910956	1.966179	0.213585
H	2.627905	-2.420819	1.595841
H	3.844943	-2.350472	0.312776
H	2.134934	-2.482279	-0.082857
H	5.534607	0.960492	-0.482258
H	5.422170	-0.718785	-0.051781
H	5.734131	-0.405246	-2.529161
H	3.697167	-0.751844	-3.758046
H	2.678161	-0.378394	-2.269764

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	1.431921
O1	C10	1.335195
O2	C10	1.211331
O3	C18	1.216115
C4	C5	1.488262
C4	C6	1.524080
C4	C7	1.508329
C4	C8	1.509276
C5	H23	1.087798
C5	C9	1.486069
C5	C6	1.516715
C6	H24	1.084009
C6	C10	1.470256
C7	H27	1.087785
C7	H26	1.091211
C7	H25	1.091399
C8	H28	1.089716
C8	H30	1.091638
C8	H29	1.091206
C9	C11	1.335283
C9	H31	1.086604
C11	C14	1.497810
C11	C13	1.497613
C12	C15	1.524212
C12	H32	1.093549
C12	C16	1.504208
C13	H33	1.092938
C13	H35	1.092860
C13	H34	1.089675
C14	H36	1.092203
C14	H37	1.088226
C14	H38	1.093149
C15	C18	1.510210
C15	H39	1.090151
C15	H40	1.092602
C16	C19	1.481220
C16	C17	1.342184
C17	C18	1.465947
C17	C20	1.489468
C19	H42	1.087517
C19	H41	1.091041
C19	H43	1.091640
C20	C21	1.501818
C20	H44	1.093422
C20	H45	1.094079
C21	C22	1.327220
C21	H46	1.085500
C22	H47	1.082285
C22	H48	1.083353

Solvation input


CPCM Dielectric	-0.03601591Eh
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	-965.41818883	Eh
Nuclear Repulsion	1818.54458453	Eh
Electronic Energy	-2783.96277336	Eh
One Electron Energy	-4923.30210649	Eh
Two Electron Energy	2139.33933313	Eh
Potential Energy	-1926.42680301	Eh
Kinetic Energy	961.00861418	Eh
Virial Ratio	2.00458849
Dispersion correction	-0.023473980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.69521	15.09936	-0.59585
y	-9.44868	6.97050	-2.47818
z	-8.12033	7.79327	-0.32706
μ [Debye]			6.53166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41818883	Eh
Final Single Point Energy	-965.44166281
CPCM Dielectric	-0.03601591	Eh
Nuclear Repulsion	1818.54458453	Eh
Dispersion correction	-0.023473980	Eh

Report data

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