Allethrin_CONF149_water

Title:	Allethrin_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453397
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_CONF149_water
O	0.437225	0.344526	0.015455
O	-0.757830	0.188467	1.906773
O	4.477902	2.442004	-0.697196
C	-2.590388	-1.663778	0.180094
C	-3.174493	-0.285879	0.191691
C	-1.711639	-0.478627	-0.184291
C	-2.412963	-2.384017	1.494649
C	-2.915616	-2.606516	-0.954028
C	-4.112023	0.197204	-0.839292
C	-0.663749	0.037838	0.709769
C	-5.175842	0.985111	-0.648839
C	1.583006	0.875204	0.688880
C	-6.035090	1.396810	-1.807041
C	-5.623023	1.525786	0.674765
C	2.163567	2.051881	-0.081374
C	2.681405	-0.155556	0.713556
C	3.834260	0.334185	0.230677
C	3.623238	1.704721	-0.244620
C	2.424464	-1.514061	1.244693
C	5.146902	-0.357181	0.105851
C	5.311267	-1.133219	-1.169414
C	4.382712	-1.331777	-2.097191
H	-3.317186	0.120434	1.187088
H	-1.480035	-0.394794	-1.240053
H	-2.332945	-1.715403	2.347914
H	-3.275351	-3.029790	1.669785
H	-1.526655	-3.021343	1.476321
H	-3.884908	-3.080375	-0.787705
H	-2.946591	-2.115129	-1.925244
H	-2.167350	-3.398999	-1.012164
H	-3.902708	-0.120334	-1.856456
H	1.318671	1.157031	1.709760
H	-6.048427	2.484253	-1.917086
H	-5.692587	0.967100	-2.748063
H	-7.073037	1.090380	-1.653896
H	-4.969139	1.266078	1.504131
H	-5.695743	2.615133	0.637335
H	-6.624054	1.160989	0.916777
H	2.040279	3.006418	0.430415
H	1.706093	2.147552	-1.068795
H	1.935784	-1.463327	2.219590
H	3.337055	-2.098628	1.343498
H	1.748735	-2.061176	0.582896
H	5.956736	0.375042	0.173688
H	5.303560	-1.036400	0.948957
H	6.296598	-1.566229	-1.310969
H	4.600654	-1.914374	-2.982877
H	3.380336	-0.927891	-2.018299

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	1.431061
O1	C10	1.337263
O2	C10	1.210107
O3	C18	1.216085
C4	C7	1.509397
C4	C5	1.496636
C4	C8	1.510219
C4	C6	1.519723
C5	C6	1.522648
C5	H23	1.084558
C5	C9	1.474875
C6	H24	1.084113
C6	C10	1.471106
C7	H25	1.086972
C7	H27	1.091816
C7	H26	1.091517
C8	H30	1.091472
C8	H29	1.088890
C8	H28	1.091665
C9	H31	1.085940
C9	C11	1.337453
C11	C14	1.498075
C11	C13	1.499745
C12	C16	1.506504
C12	H32	1.091556
C12	C15	1.521483
C13	H34	1.089716
C13	H33	1.093078
C13	H35	1.093017
C14	H36	1.087594
C14	H37	1.092413
C14	H38	1.092570
C15	C18	1.509241
C15	H40	1.092445
C15	H39	1.090077
C16	C17	1.342421
C16	C19	1.481101
C17	C18	1.465881
C17	C20	1.488824
C19	H42	1.088257
C19	H41	1.091699
C19	H43	1.092666
C20	H45	1.093941
C20	C21	1.501849
C20	H44	1.093885
C21	H46	1.085547
C21	C22	1.327558
C22	H47	1.082293
C22	H48	1.083561

Solvation input


CPCM Dielectric	-0.03639703Eh
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	-965.41886566	Eh
Nuclear Repulsion	1785.26888705	Eh
Electronic Energy	-2750.68775270	Eh
One Electron Energy	-4856.67285512	Eh
Two Electron Energy	2105.98510242	Eh
Potential Energy	-1926.41619978	Eh
Kinetic Energy	960.99733412	Eh
Virial Ratio	2.00460098
Dispersion correction	-0.022376126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.11735	20.63473	-1.48262
y	-10.98114	9.30927	-1.67187
z	-2.71701	2.82492	0.10790
μ [Debye]			5.68645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41886566	Eh
Final Single Point Energy	-965.44124178
CPCM Dielectric	-0.03639703	Eh
Nuclear Repulsion	1785.26888705	Eh
Dispersion correction	-0.022376126	Eh

Report data

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