Allethrin_CONF28_gas

Title:	Allethrin_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453273
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_CONF28_gas
O	0.082972	1.461550	-0.655992
O	0.239668	-0.767864	-0.522550
O	4.662324	0.272158	-1.290664
C	-2.564901	-0.535707	-1.970229
C	-2.712666	-0.966469	-0.551143
C	-1.888588	0.263731	-0.864980
C	-1.744502	-1.383638	-2.910933
C	-3.722413	0.158764	-2.646925
C	-3.997029	-0.842363	0.184907
C	-0.426005	0.225756	-0.666534
C	-4.114397	-0.550565	1.480977
C	1.483486	1.646215	-0.465527
C	-5.454698	-0.470038	2.146402
C	-2.940256	-0.282310	2.372020
C	2.400816	1.118514	-1.565073
C	2.038103	1.066756	0.812367
C	3.256110	0.542409	0.625893
C	3.605965	0.587355	-0.806147
C	1.295543	1.188051	2.092743
C	4.183999	-0.020953	1.646554
C	3.871736	-1.424931	2.079855
C	2.845344	-2.164327	1.683365
H	-2.108198	-1.830228	-0.283474
H	-2.347110	1.222588	-0.651177
H	-1.313665	-0.776745	-3.709744
H	-0.933761	-1.908347	-2.410906
H	-2.383688	-2.134316	-3.379136
H	-4.409578	-0.571806	-3.079044
H	-4.292421	0.784697	-1.960463
H	-3.366511	0.795382	-3.458553
H	-4.902452	-1.038475	-0.382372
H	1.565800	2.735554	-0.405186
H	-5.612443	0.515050	2.592794
H	-6.270326	-0.657326	1.449268
H	-5.534120	-1.195609	2.959531
H	-2.961736	-0.938970	3.244945
H	-1.984820	-0.428653	1.872495
H	-2.968663	0.741339	2.754747
H	2.692708	1.876582	-2.291652
H	1.948581	0.292150	-2.115005
H	0.849552	2.177718	2.206626
H	1.937027	0.993041	2.950190
H	0.480259	0.461986	2.134108
H	5.201569	0.002267	1.245329
H	4.205094	0.622279	2.533453
H	4.580402	-1.845450	2.786976
H	2.716617	-3.170918	2.057852
H	2.108345	-1.810671	0.974259

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	1.336546
O1	C12	1.425418
O2	C10	1.204630
O3	C18	1.204160
C4	C6	1.522523
C4	C8	1.509981
C4	C7	1.508962
C4	C5	1.490368
C5	C9	1.485517
C5	H23	1.087708
C5	C6	1.513602
C6	C10	1.476473
C6	H24	1.084141
C7	H25	1.091805
C7	H26	1.087496
C7	H27	1.091462
C8	H30	1.091187
C8	H29	1.089923
C8	H28	1.092087
C9	C11	1.333686
C9	H31	1.086304
C11	C13	1.498560
C11	C14	1.498174
C12	H32	1.094110
C12	C15	1.526094
C12	C16	1.508770
C13	H33	1.092954
C13	H34	1.089184
C13	H35	1.092676
C14	H38	1.093227
C14	H37	1.088025
C14	H36	1.092548
C15	H39	1.089856
C15	C18	1.520027
C15	H40	1.090788
C16	C17	1.339124
C16	C19	1.485083
C17	C18	1.474841
C17	C20	1.490001
C19	H42	1.088460
C19	H41	1.091475
C19	H43	1.092506
C20	C21	1.502136
C20	H44	1.094061
C20	H45	1.095802
C21	C22	1.325666
C21	H46	1.085847
C22	H47	1.081682
C22	H48	1.082161

Total SCF energy

	Value	Units
Total Energy	-965.40265501	Eh
Nuclear Repulsion	1857.61214636	Eh
Electronic Energy	-2823.01480136	Eh
One Electron Energy	-5001.44207155	Eh
Two Electron Energy	2178.42727018	Eh
Potential Energy	-1926.44332026	Eh
Kinetic Energy	961.04066525	Eh
Virial Ratio	2.00453882
Dispersion correction	-0.025154647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.71488	20.01534	-1.69954
y	-3.80295	4.66592	0.86297
z	7.09877	-6.36993	0.72884
μ [Debye]			5.18699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40265501	Eh
Final Single Point Energy	-965.42780965
Nuclear Repulsion	1857.61214636	Eh
Dispersion correction	-0.025154647	Eh

Report data

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