Allethrin_RS_CONF30_octanol

Title:	Allethrin_RS_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453752
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_CONF30_octanol
O	0.362239	1.177848	0.323308
O	0.787882	1.531905	2.489728
O	-3.568774	0.969163	-2.020611
C	3.330070	1.603020	-0.204498
C	3.110464	0.140232	-0.012146
C	2.604035	1.135013	1.043608
C	2.630751	2.370426	-1.299907
C	4.726526	2.122728	0.050732
C	2.207888	-0.655375	-0.876360
C	1.177348	1.311216	1.364766
C	1.891195	-1.940377	-0.691249
C	-1.055312	1.183972	0.512673
C	2.357307	-2.764657	0.469367
C	0.996696	-2.657816	-1.655849
C	-1.739263	1.833895	-0.681435
C	-1.574831	-0.233615	0.537340
C	-2.524215	-0.432876	-0.390552
C	-2.735666	0.802151	-1.155133
C	-1.076605	-1.209177	1.535924
C	-3.326069	-1.674595	-0.626887
C	-4.431841	-1.809805	0.377160
C	-4.585679	-2.845206	1.192784
H	3.977594	-0.404698	0.348894
H	3.201514	1.172572	1.947211
H	3.241429	2.346887	-2.204772
H	1.648055	1.991511	-1.563589
H	2.513403	3.417640	-1.014491
H	4.706582	3.175777	0.338977
H	5.230866	1.570663	0.845030
H	5.336768	2.036371	-0.850699
H	1.800387	-0.160049	-1.751371
H	-1.306185	1.693445	1.445507
H	1.503293	-3.196751	0.998253
H	2.943716	-2.203140	1.194785
H	2.963068	-3.609279	0.128936
H	1.493032	-3.534385	-2.081458
H	0.680052	-2.018116	-2.479911
H	0.097826	-3.027719	-1.153599
H	-1.031726	2.048461	-1.485734
H	-2.237677	2.770842	-0.430283
H	-1.508125	-2.198394	1.398533
H	0.009683	-1.306925	1.490480
H	-1.317851	-0.872173	2.547233
H	-2.682456	-2.556418	-0.594090
H	-3.751885	-1.633582	-1.633566
H	-5.141649	-0.988260	0.417220
H	-5.406742	-2.891109	1.897152
H	-3.903233	-3.687789	1.184807

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	1.430156
O1	C10	1.329219
O2	C10	1.210755
O3	C18	1.212854
C4	C6	1.517869
C4	C8	1.511730
C4	C7	1.509265
C4	C5	1.491635
C5	C6	1.536449
C5	H23	1.085916
C5	C9	1.481384
C6	C10	1.472965
C6	H24	1.083924
C7	H25	1.091908
C7	H27	1.091737
C7	H26	1.085724
C8	H28	1.091968
C8	H29	1.090891
C8	H30	1.091985
C9	H31	1.084919
C9	C11	1.336335
C11	C14	1.498433
C11	C13	1.497908
C12	H32	1.092099
C12	C16	1.509987
C12	C15	1.521868
C13	H34	1.088764
C13	H33	1.093511
C13	H35	1.093721
C14	H36	1.093556
C14	H37	1.090210
C14	H38	1.094098
C15	H40	1.090579
C15	H39	1.092494
C15	C18	1.510531
C16	C17	1.342393
C16	C19	1.482269
C17	C18	1.467851
C17	C20	1.496893
C19	H41	1.087950
C19	H42	1.091623
C19	H43	1.092940
C20	H44	1.092211
C20	H45	1.093803
C20	C21	1.499708
C21	H46	1.086448
C21	C22	1.327013
C22	H48	1.084317
C22	H47	1.082768

Solvation input


CPCM Dielectric	-0.02959026Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42273424	Eh
Nuclear Repulsion	1894.57065724	Eh
Electronic Energy	-2859.99339148	Eh
One Electron Energy	-5074.88649577	Eh
Two Electron Energy	2214.89310429	Eh
Potential Energy	-1926.41398106	Eh
Kinetic Energy	960.99124682	Eh
Virial Ratio	2.00461137
Dispersion correction	-0.026928326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.35527	-10.69605	1.65922
y	-11.42649	10.52368	-0.90281
z	-1.42668	1.65987	0.23319
μ [Debye]			4.83773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42273424	Eh
Final Single Point Energy	-965.44966257
CPCM Dielectric	-0.02959026	Eh
Nuclear Repulsion	1894.57065724	Eh
Dispersion correction	-0.026928326	Eh

Report data

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