Allethrin_CONF7_water

Title:	Allethrin_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453460
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_CONF7_water
O	0.436531	0.755129	-0.075856
O	-0.690698	0.411682	1.831999
O	4.696110	2.360619	-0.761992
C	-2.491573	-1.281820	-0.127958
C	-3.170133	0.007289	0.223461
C	-1.748624	0.036980	-0.283048
C	-2.130165	-2.241202	0.978192
C	-2.868324	-1.972214	-1.414868
C	-4.240352	0.592954	-0.621218
C	-0.649639	0.410431	0.622537
C	-5.547012	0.545476	-0.348482
C	1.629098	1.148560	0.611820
C	-6.553411	1.181882	-1.258048
C	-6.121363	-0.133807	0.856373
C	2.345855	2.241637	-0.167065
C	2.607567	0.002023	0.668484
C	3.811771	0.353937	0.189550
C	3.759347	1.731231	-0.309248
C	2.210296	-1.309444	1.233486
C	5.047925	-0.485207	0.106465
C	5.012024	-1.395758	-1.085311
C	5.123021	-2.716824	-1.022265
H	-3.268583	0.178473	1.291424
H	-1.609419	0.359122	-1.309451
H	-2.928740	-2.976352	1.096624
H	-1.214790	-2.788586	0.742576
H	-1.994138	-1.755680	1.942011
H	-2.072306	-2.645016	-1.738271
H	-3.770449	-2.570865	-1.273230
H	-3.060366	-1.271262	-2.226205
H	-3.922344	1.095029	-1.530580
H	1.383745	1.477718	1.623587
H	-6.084986	1.668501	-2.113256
H	-7.262634	0.441285	-1.636163
H	-7.145006	1.931122	-0.725626
H	-5.372838	-0.629563	1.472280
H	-6.657364	0.580420	1.486869
H	-6.854386	-0.886152	0.554533
H	2.324886	3.210406	0.332052
H	1.912685	2.375292	-1.160900
H	3.053522	-1.991126	1.322820
H	1.459940	-1.790693	0.600194
H	1.757699	-1.185856	2.218944
H	5.917162	0.174417	0.032977
H	5.173250	-1.071434	1.018769
H	4.882532	-0.912974	-2.049656
H	5.087592	-3.331012	-1.912928
H	5.247136	-3.234097	-0.077613

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	1.431748
O1	C10	1.336538
O2	C10	1.210159
O3	C18	1.215990
C4	C5	1.498580
C4	C8	1.508218
C4	C7	1.508177
C4	C6	1.521598
C5	C9	1.483865
C5	H23	1.086067
C5	C6	1.509344
C6	H24	1.084738
C6	C10	1.472181
C7	H26	1.092271
C7	H25	1.091876
C7	H27	1.087742
C8	H28	1.091282
C8	H30	1.089257
C8	H29	1.091913
C9	C11	1.335664
C9	H31	1.086346
C11	C13	1.498386
C11	C14	1.497658
C12	C16	1.508363
C12	H32	1.091886
C12	C15	1.521585
C13	H35	1.093077
C13	H33	1.089771
C13	H34	1.092910
C14	H36	1.088763
C14	H38	1.092910
C14	H37	1.093134
C15	C18	1.509533
C15	H40	1.092341
C15	H39	1.089987
C16	C17	1.342881
C16	C19	1.482227
C17	C18	1.465772
C17	C20	1.496376
C19	H41	1.087980
C19	H43	1.091442
C19	H42	1.093478
C20	H45	1.091635
C20	C21	1.500241
C20	H44	1.093653
C21	H46	1.086191
C21	C22	1.327219
C22	H47	1.082480
C22	H48	1.084133

Solvation input


CPCM Dielectric	-0.03440458Eh
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	-965.41790870	Eh
Nuclear Repulsion	1779.02702871	Eh
Electronic Energy	-2744.44493741	Eh
One Electron Energy	-4844.10738174	Eh
Two Electron Energy	2099.66244433	Eh
Potential Energy	-1926.41265464	Eh
Kinetic Energy	960.99474593	Eh
Virial Ratio	2.00460269
Dispersion correction	-0.022821319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.25390	21.43404	-1.81986
y	-14.64205	13.17366	-1.46838
z	-1.88624	1.87766	-0.00858
μ [Debye]			5.94373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4179087	Eh
Final Single Point Energy	-965.44073002
CPCM Dielectric	-0.03440458	Eh
Nuclear Repulsion	1779.02702871	Eh
Dispersion correction	-0.022821319	Eh

Report data

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