Allethrin_CONF239_water

Title:	Allethrin_CONF239_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453426
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_CONF239_water
O	0.031248	-0.067348	0.893557
O	-0.210850	-2.109666	1.774674
O	3.966308	2.383600	0.560752
C	-2.961092	0.227480	1.619000
C	-2.751246	0.072384	0.142919
C	-2.145016	-0.942862	1.095808
C	-2.292857	1.382056	2.325415
C	-4.296984	-0.127812	2.225799
C	-3.817745	-0.374201	-0.774509
C	-0.694801	-1.106796	1.296795
C	-4.109717	0.148790	-1.970031
C	1.452603	-0.093528	1.037278
C	-5.213896	-0.424356	-2.806872
C	-3.395262	1.307935	-2.595636
C	1.978598	1.282252	1.417254
C	2.117123	-0.414054	-0.277806
C	3.083907	0.471810	-0.568592
C	3.134290	1.500876	0.472877
C	1.735287	-1.618578	-1.050894
C	4.049038	0.431191	-1.711218
C	5.193728	-0.489865	-1.410590
C	5.505436	-1.559373	-2.132180
H	-2.042428	0.776889	-0.276264
H	-2.658429	-1.896518	1.153114
H	-1.401682	1.744143	1.818588
H	-2.990296	2.219308	2.388327
H	-2.016879	1.110240	3.346133
H	-4.747166	-1.013613	1.780321
H	-4.189782	-0.318040	3.295186
H	-4.999587	0.699257	2.106942
H	-4.409459	-1.221088	-0.438991
H	1.737272	-0.840848	1.780951
H	-4.841642	-0.735208	-3.786478
H	-5.683834	-1.287474	-2.335781
H	-5.990228	0.321541	-2.995551
H	-4.111692	2.059566	-2.933192
H	-2.689205	1.802152	-1.932669
H	-2.847302	0.987296	-3.484758
H	2.288757	1.358422	2.458985
H	1.227113	2.055570	1.237959
H	0.675095	-1.595752	-1.312156
H	1.892791	-2.519630	-0.454124
H	2.306594	-1.715040	-1.971288
H	3.545456	0.113278	-2.625798
H	4.429189	1.440144	-1.893074
H	5.783295	-0.247646	-0.531149
H	6.337766	-2.197202	-1.864311
H	4.939491	-1.838602	-3.013419

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	1.330489
O1	C12	1.428843
O2	C10	1.211745
O3	C18	1.216214
C4	C7	1.509505
C4	C5	1.498968
C4	C6	1.519674
C4	C8	1.509651
C5	C6	1.518630
C5	C9	1.475985
C5	H23	1.083727
C6	C10	1.473226
C6	H24	1.084591
C7	H25	1.087278
C7	H27	1.091748
C7	H26	1.091499
C8	H29	1.091452
C8	H28	1.088925
C8	H30	1.091706
C9	H31	1.086239
C9	C11	1.337176
C11	C13	1.499337
C11	C14	1.498481
C12	C15	1.521126
C12	H32	1.092050
C12	C16	1.507902
C13	H33	1.093083
C13	H34	1.089835
C13	H35	1.093002
C14	H37	1.087333
C14	H38	1.092523
C14	H36	1.091863
C15	H39	1.089589
C15	H40	1.093114
C15	C18	1.508399
C16	C19	1.481331
C16	C17	1.343124
C17	C18	1.464982
C17	C20	1.496236
C19	H41	1.092147
C19	H42	1.092171
C19	H43	1.087576
C20	H44	1.091384
C20	H45	1.093422
C20	C21	1.499679
C21	H46	1.086129
C21	C22	1.327291
C22	H47	1.082291
C22	H48	1.083903

Solvation input


CPCM Dielectric	-0.03652487Eh
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	-965.41650975	Eh
Nuclear Repulsion	1804.97668805	Eh
Electronic Energy	-2770.39319779	Eh
One Electron Energy	-4895.58168184	Eh
Two Electron Energy	2125.18848405	Eh
Potential Energy	-1926.42525814	Eh
Kinetic Energy	961.00874839	Eh
Virial Ratio	2.00458660
Dispersion correction	-0.022846651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.03766	17.12742	-1.91024
y	-0.57998	0.28693	-0.29305
z	-9.55005	8.65196	-0.89809
μ [Debye]			5.41675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41650975	Eh
Final Single Point Energy	-965.4393564
CPCM Dielectric	-0.03652487	Eh
Nuclear Repulsion	1804.97668805	Eh
Dispersion correction	-0.022846651	Eh

Report data

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