Allethrin_RR_CONF71_water

Title:	Allethrin_RR_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453604
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_RR_CONF71_water
O	-0.106363	0.780905	-0.282687
O	1.064377	0.512868	-2.165261
O	-3.498981	-2.296285	-1.011156
C	3.429878	1.720514	-0.474889
C	3.507290	0.235911	-0.432604
C	2.193160	0.920423	-0.089966
C	4.042919	2.514828	0.653383
C	3.512626	2.424181	-1.806346
C	4.240504	-0.502434	0.627784
C	1.035592	0.727877	-0.973158
C	3.816561	-1.639736	1.184852
C	-1.323026	0.524995	-0.989342
C	4.603812	-2.329562	2.255565
C	2.521391	-2.299523	0.817595
C	-1.530580	-0.939554	-1.340628
C	-2.460184	0.871264	-0.067941
C	-3.360882	-0.131442	0.031225
C	-2.897015	-1.265043	-0.789384
C	-2.504270	2.213575	0.557836
C	-4.604355	-0.086819	0.786047
C	-5.419341	-1.110901	1.058382
C	-6.674620	-0.974781	1.847863
H	3.502800	-0.239796	-1.411073
H	1.944796	0.953229	0.964461
H	5.107391	2.676817	0.472515
H	3.569158	3.494825	0.732560
H	3.939907	2.019377	1.618793
H	3.172757	1.812153	-2.638151
H	2.928288	3.345936	-1.800990
H	4.550429	2.696516	-2.006686
H	5.188939	-0.084330	0.953608
H	-1.370483	1.164148	-1.876546
H	5.506370	-1.780409	2.523237
H	4.003016	-2.455565	3.160023
H	4.897958	-3.333723	1.940030
H	2.645624	-3.381870	0.745856
H	1.769014	-2.125788	1.591824
H	2.109820	-1.948830	-0.127525
H	-0.793193	-1.579942	-0.847945
H	-1.481013	-1.145303	-2.409393
H	-1.650367	2.360235	1.221821
H	-3.408970	2.383331	1.136717
H	-2.438117	2.987063	-0.210852
H	-4.880924	0.889735	1.172599
H	-5.186473	-2.108581	0.708065
H	-7.540547	-1.287805	1.259588
H	-6.653812	-1.623075	2.727119
H	-6.842316	0.048973	2.182438

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	1.335524
O1	C12	1.430077
O2	C10	1.211679
O3	C18	1.214498
C4	C5	1.487221
C4	C6	1.522427
C4	C8	1.508235
C4	C7	1.509885
C5	C6	1.520821
C5	H23	1.087988
C5	C9	1.485658
C6	H24	1.083779
C6	C10	1.468695
C7	H27	1.090000
C7	H25	1.091812
C7	H26	1.091381
C8	H30	1.091484
C8	H29	1.091381
C8	H28	1.087193
C9	H31	1.086509
C9	C11	1.335481
C11	C13	1.497348
C11	C14	1.499220
C12	H32	1.094486
C12	C16	1.503998
C12	C15	1.520324
C13	H33	1.089875
C13	H35	1.092897
C13	H34	1.093104
C14	H37	1.093474
C14	H36	1.091813
C14	H38	1.088866
C15	H40	1.089517
C15	H39	1.093880
C15	C18	1.508959
C16	C19	1.481668
C16	C17	1.351484
C17	C18	1.474321
C17	C20	1.455326
C19	H43	1.092493
C19	H41	1.091575
C19	H42	1.087383
C20	C21	1.336829
C20	H44	1.086080
C21	H45	1.082735
C21	C22	1.489139
C22	H48	1.090016
C22	H47	1.092616
C22	H46	1.092649

Solvation input


CPCM Dielectric	-0.03353817Eh
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	-965.42445192	Eh
Nuclear Repulsion	1789.31809282	Eh
Electronic Energy	-2754.74254474	Eh
One Electron Energy	-4865.11308373	Eh
Two Electron Energy	2110.37053900	Eh
Potential Energy	-1926.42830202	Eh
Kinetic Energy	961.00385010	Eh
Virial Ratio	2.00459998
Dispersion correction	-0.022052284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.96685	-11.22586	0.74099
y	3.63504	-1.79546	1.83958
z	11.74264	-10.03773	1.70491
μ [Debye]			6.64759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42445192	Eh
Final Single Point Energy	-965.44650421
CPCM Dielectric	-0.03353817	Eh
Nuclear Repulsion	1789.31809282	Eh
Dispersion correction	-0.022052284	Eh

Report data

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