Allethrin_CONF214_water

Title:	Allethrin_CONF214_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453419
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_CONF214_water
O	-0.014909	1.534885	-0.625624
O	0.228252	-0.687132	-0.517233
O	4.431486	0.113987	-1.189767
C	-2.562414	-0.686878	-1.954135
C	-2.748454	-0.923318	-0.497717
C	-1.921458	0.268234	-0.954421
C	-1.714347	-1.643190	-2.755572
C	-3.699443	-0.098606	-2.754589
C	-4.041871	-0.697506	0.197214
C	-0.477534	0.282126	-0.685154
C	-4.161865	-0.329867	1.475789
C	1.371196	1.766103	-0.367007
C	-5.503878	-0.143901	2.114306
C	-2.990288	-0.066222	2.369992
C	2.332869	1.301166	-1.454686
C	1.878218	1.138501	0.907676
C	3.066193	0.540573	0.722228
C	3.420031	0.578862	-0.698325
C	1.112080	1.277100	2.168098
C	3.921994	-0.172203	1.718422
C	3.651617	-1.647733	1.665342
C	4.517478	-2.559548	1.240283
H	-2.144132	-1.732925	-0.095340
H	-2.403765	1.235924	-0.881392
H	-1.201156	-1.126334	-3.568506
H	-0.967464	-2.160769	-2.158632
H	-2.354736	-2.404616	-3.204875
H	-4.389307	-0.883105	-3.071490
H	-4.270283	0.642099	-2.195149
H	-3.319554	0.388079	-3.654295
H	-4.946571	-0.869438	-0.379169
H	1.417762	2.851172	-0.254863
H	-5.621656	-0.802436	2.978425
H	-5.619387	0.876820	2.487829
H	-6.320996	-0.345101	1.422022
H	-2.029037	-0.219768	1.882271
H	-3.016103	0.960208	2.744801
H	-3.024728	-0.713602	3.249820
H	2.753192	2.134624	-2.018906
H	1.872488	0.629268	-2.180634
H	1.714118	1.042396	3.043522
H	0.252409	0.603248	2.174713
H	0.718512	2.287626	2.277566
H	4.976560	0.022151	1.510731
H	3.718311	0.204494	2.723121
H	2.659198	-1.956843	1.980410
H	4.259262	-3.610145	1.206562
H	5.513112	-2.290755	0.906693

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	1.336776
O1	C12	1.428857
O2	C10	1.210699
O3	C18	1.216826
C4	C5	1.487168
C4	C7	1.508659
C4	C6	1.523972
C4	C8	1.509843
C5	C9	1.485546
C5	H23	1.087463
C5	C6	1.520624
C6	C10	1.468882
C6	H24	1.083687
C7	H25	1.091498
C7	H26	1.087226
C7	H27	1.091669
C8	H30	1.091169
C8	H29	1.089713
C8	H28	1.091686
C9	H31	1.086398
C9	C11	1.335781
C11	C13	1.497760
C11	C14	1.497231
C12	H32	1.091842
C12	C15	1.524476
C12	C16	1.508566
C13	H35	1.089688
C13	H34	1.093038
C13	H33	1.092814
C14	H37	1.093026
C14	H36	1.088784
C14	H38	1.092879
C15	C18	1.508551
C15	H40	1.091054
C15	H39	1.090719
C16	C19	1.481499
C16	C17	1.342830
C17	C18	1.464458
C17	C20	1.494272
C19	H41	1.088073
C19	H43	1.089973
C19	H42	1.092316
C20	H45	1.092157
C20	H44	1.092254
C20	C21	1.501036
C21	C22	1.327327
C21	H46	1.086146
C22	H47	1.082389
C22	H48	1.083891

Solvation input


CPCM Dielectric	-0.03982421Eh
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	-965.41466111	Eh
Nuclear Repulsion	1848.75130781	Eh
Electronic Energy	-2814.16596893	Eh
One Electron Energy	-4984.38217846	Eh
Two Electron Energy	2170.21620953	Eh
Potential Energy	-1926.43084711	Eh
Kinetic Energy	961.01618599	Eh
Virial Ratio	2.00457690
Dispersion correction	-0.024408371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.17454	17.56101	-2.61353
y	-3.95357	5.71311	1.75953
z	6.52877	-5.32634	1.20244
μ [Debye]			8.57169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41466111	Eh
Final Single Point Energy	-965.43906948
CPCM Dielectric	-0.03982421	Eh
Nuclear Repulsion	1848.75130781	Eh
Dispersion correction	-0.024408371	Eh

Report data

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