Allethrin_RR_CONF149_water

Title:	Allethrin_RR_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453567
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_CONF149_water
O	0.029332	-0.031547	-1.005091
O	0.676072	-1.226029	-2.776011
O	-4.008285	-1.930859	0.143162
C	2.787950	-1.381818	-0.066703
C	2.697073	0.112923	0.076773
C	2.325109	-0.525665	-1.232572
C	4.143796	-2.025764	-0.205472
C	1.793474	-2.231693	0.683435
C	3.908720	0.966589	0.153707
C	0.946546	-0.633817	-1.753539
C	4.421229	1.461999	1.283496
C	-1.340523	-0.139544	-1.407435
C	5.638556	2.335026	1.270408
C	3.844334	1.200414	2.641012
C	-1.971629	-1.479840	-1.067444
C	-2.122321	0.875862	-0.621808
C	-3.184110	0.327673	0.009865
C	-3.183396	-1.126114	-0.239854
C	-1.706995	2.297484	-0.668408
C	-4.167230	1.058022	0.795532
C	-5.243381	0.564204	1.416858
C	-6.194632	1.403607	2.196938
H	1.863227	0.443681	0.687871
H	3.050803	-0.443263	-2.036047
H	4.056348	-3.007692	-0.674521
H	4.830115	-1.431083	-0.807624
H	4.601083	-2.168634	0.775897
H	0.850839	-1.719093	0.872316
H	1.574750	-3.154259	0.141428
H	2.207045	-2.512516	1.654056
H	4.408302	1.196267	-0.783400
H	-1.422250	0.089914	-2.473985
H	5.423459	3.312680	1.709789
H	6.440524	1.898351	1.871118
H	6.019862	2.495584	0.262133
H	2.995452	0.518851	2.626658
H	4.602920	0.770205	3.299764
H	3.521834	2.131625	3.114057
H	-1.302856	-2.108580	-0.473771
H	-2.263718	-2.054092	-1.946834
H	-1.612880	2.624849	-1.706952
H	-0.723782	2.430149	-0.210485
H	-2.402026	2.963500	-0.163068
H	-3.995158	2.127243	0.875519
H	-5.469591	-0.493154	1.373685
H	-6.256336	1.062867	3.232904
H	-5.908837	2.455266	2.200580
H	-7.205631	1.326094	1.789943

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	1.328226
O1	C12	1.431798
O2	C10	1.212155
O3	C18	1.214396
C4	C5	1.504359
C4	C8	1.507971
C4	C6	1.518707
C4	C7	1.507396
C5	H23	1.085422
C5	C6	1.503508
C5	C9	1.484167
C6	C10	1.477680
C6	H24	1.085815
C7	H25	1.091713
C7	H26	1.089617
C7	H27	1.092066
C8	H30	1.091791
C8	H29	1.092126
C8	H28	1.089493
C9	C11	1.335859
C9	H31	1.086510
C11	C13	1.498076
C11	C14	1.498027
C12	C15	1.519961
C12	H32	1.094011
C12	C16	1.503152
C13	H33	1.093220
C13	H35	1.089859
C13	H34	1.093019
C14	H37	1.092926
C14	H38	1.093129
C14	H36	1.088731
C15	H39	1.093169
C15	H40	1.090141
C15	C18	1.509439
C16	C19	1.481781
C16	C17	1.351635
C17	C18	1.475079
C17	C20	1.455063
C19	H41	1.092977
C19	H42	1.092704
C19	H43	1.087205
C20	C21	1.337162
C20	H44	1.085928
C21	C22	1.489295
C21	H45	1.082146
C22	H47	1.089807
C22	H48	1.092599
C22	H46	1.092308

Solvation input


CPCM Dielectric	-0.03544350Eh
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	-965.42309931	Eh
Nuclear Repulsion	1792.86952661	Eh
Electronic Energy	-2758.29262592	Eh
One Electron Energy	-4871.83525669	Eh
Two Electron Energy	2113.54263077	Eh
Potential Energy	-1926.42020860	Eh
Kinetic Energy	960.99710929	Eh
Virial Ratio	2.00460562
Dispersion correction	-0.022429677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.24969	-14.87740	1.37229
y	8.60584	-6.53109	2.07475
z	14.51236	-13.57762	0.93474
μ [Debye]			6.75444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42309931	Eh
Final Single Point Energy	-965.44552899
CPCM Dielectric	-0.0354435	Eh
Nuclear Repulsion	1792.86952661	Eh
Dispersion correction	-0.022429677	Eh

Report data

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