Allethrin_CONF6_water

Title:	Allethrin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453453
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_CONF6_water
O	0.305009	0.656361	-0.261390
O	-0.674491	-0.116246	1.601051
O	4.525695	2.464669	-0.769368
C	-2.608479	-1.411242	-0.506150
C	-3.268146	-0.223161	0.125927
C	-1.878283	-0.077745	-0.466602
C	-2.168042	-2.552484	0.378346
C	-3.057741	-1.873418	-1.870995
C	-4.393201	0.493644	-0.504334
C	-0.721875	0.136072	0.418247
C	-5.500649	0.890346	0.129944
C	1.546127	0.894959	0.409143
C	-6.595754	1.604523	-0.601154
C	-5.739051	0.646011	1.596774
C	2.207000	2.155571	-0.126722
C	2.523232	-0.214663	0.110785
C	3.689124	0.262546	-0.354846
C	3.613290	1.722606	-0.460092
C	2.172651	-1.628948	0.378822
C	4.927094	-0.513961	-0.680391
C	5.658765	-0.929971	0.561310
C	5.945198	-2.187096	0.876323
H	-3.288392	-0.254877	1.210681
H	-1.815043	0.431428	-1.421808
H	-1.993182	-2.258859	1.410595
H	-2.942839	-3.321322	0.388147
H	-1.254952	-3.014763	-0.003358
H	-2.279844	-2.475674	-2.343570
H	-3.949674	-2.497027	-1.783320
H	-3.291396	-1.051202	-2.545680
H	-4.302038	0.708894	-1.564667
H	1.380823	0.962959	1.486286
H	-7.538415	1.055918	-0.526931
H	-6.780258	2.589624	-0.164626
H	-6.366540	1.740643	-1.657962
H	-4.918191	1.011675	2.215861
H	-6.646169	1.145235	1.936131
H	-5.855318	-0.416808	1.817957
H	2.205098	2.980044	0.586236
H	1.717420	2.507533	-1.037923
H	2.983593	-2.309089	0.128480
H	1.291744	-1.930344	-0.193296
H	1.923908	-1.766413	1.433265
H	4.676859	-1.394170	-1.276277
H	5.582677	0.107043	-1.296904
H	5.957268	-0.128361	1.230463
H	6.479351	-2.435009	1.784538
H	5.665060	-3.013799	0.233577

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	1.336824
O1	C12	1.430705
O2	C10	1.210345
O3	C18	1.216056
C4	C6	1.520843
C4	C5	1.498739
C4	C8	1.509386
C4	C7	1.509553
C5	C6	1.517879
C5	H23	1.085406
C5	C9	1.475394
C6	C10	1.471718
C6	H24	1.084285
C7	H26	1.091567
C7	H25	1.087350
C7	H27	1.092306
C8	H30	1.088960
C8	H29	1.091842
C8	H28	1.091404
C9	C11	1.336459
C9	H31	1.085794
C11	C14	1.506030
C11	C13	1.497935
C12	C15	1.520870
C12	H32	1.091873
C12	C16	1.508315
C13	H35	1.089913
C13	H33	1.093200
C13	H34	1.093171
C14	H36	1.091233
C14	H37	1.089610
C14	H38	1.091799
C15	H39	1.089986
C15	H40	1.092636
C15	C18	1.508723
C16	C19	1.481537
C16	C17	1.343073
C17	C18	1.465811
C17	C20	1.497168
C19	H43	1.092071
C19	H41	1.087607
C19	H42	1.092774
C20	H44	1.092001
C20	C21	1.500076
C20	H45	1.093400
C21	H46	1.086024
C21	C22	1.327268
C22	H48	1.083991
C22	H47	1.082421

Solvation input


CPCM Dielectric	-0.03482900Eh
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	-965.41738129	Eh
Nuclear Repulsion	1773.51207462	Eh
Electronic Energy	-2738.92945591	Eh
One Electron Energy	-4833.05037879	Eh
Two Electron Energy	2094.12092288	Eh
Potential Energy	-1926.40820080	Eh
Kinetic Energy	960.99081952	Eh
Virial Ratio	2.00460625
Dispersion correction	-0.022377197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.78216	19.97343	-1.80873
y	-12.27670	10.83321	-1.44349
z	-0.12111	-0.26015	-0.38125
μ [Debye]			5.96134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41738129	Eh
Final Single Point Energy	-965.43975848
CPCM Dielectric	-0.034829	Eh
Nuclear Repulsion	1773.51207462	Eh
Dispersion correction	-0.022377197	Eh

Report data

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