Allethrin_RS_CONF189_gas

Title:	Allethrin_RS_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453641
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_RS_CONF189_gas
O	0.257434	0.667062	0.547602
O	0.866844	2.358395	1.866441
O	-3.978289	1.940900	-0.764272
C	2.875423	1.226192	-0.966394
C	3.138552	0.093393	-0.030958
C	2.518339	1.384029	0.499810
C	1.810512	1.119114	-2.030512
C	4.067503	2.036648	-1.422151
C	2.439527	-1.210680	-0.116572
C	1.151299	1.528217	1.043465
C	2.523560	-2.180234	0.796179
C	-1.085569	0.803799	1.012511
C	3.245894	-2.027548	2.100172
C	1.891856	-3.521091	0.571876
C	-1.838188	1.977699	0.392500
C	-1.845529	-0.422871	0.580045
C	-2.972055	-0.110674	-0.073210
C	-3.072390	1.352422	-0.231140
C	-1.337859	-1.773422	0.924584
C	-4.010337	-1.029524	-0.632967
C	-3.667438	-1.442342	-2.033347
C	-3.480053	-2.694262	-2.426971
H	4.177282	0.001920	0.274873
H	3.198887	2.016039	1.058610
H	1.443964	2.111168	-2.300337
H	2.238141	0.675212	-2.931417
H	0.952392	0.520326	-1.741779
H	4.836730	2.101360	-0.651800
H	4.523129	1.585412	-2.305549
H	3.773061	3.054834	-1.681908
H	1.874687	-1.408380	-1.021811
H	-1.078210	0.871072	2.105227
H	4.090839	-2.717863	2.165894
H	2.582619	-2.271322	2.933634
H	3.619573	-1.019394	2.266382
H	1.375061	-3.578060	-0.385843
H	1.172567	-3.760180	1.359641
H	2.644023	-4.313923	0.589928
H	-1.250216	2.470411	-0.384665
H	-2.109522	2.744923	1.117010
H	-2.024178	-2.561411	0.622689
H	-0.377650	-1.952492	0.439850
H	-1.161535	-1.858905	1.999415
H	-4.970171	-0.505250	-0.635810
H	-4.129040	-1.911763	-0.000647
H	-3.569513	-0.634572	-2.751842
H	-3.233924	-2.934915	-3.451997
H	-3.574517	-3.528914	-1.742500

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	1.336586
O1	C12	1.427759
O2	C10	1.203079
O3	C18	1.204653
C4	C8	1.511823
C4	C5	1.492485
C4	C6	1.517292
C4	C7	1.509254
C5	H23	1.086674
C5	C6	1.527128
C5	C9	1.482084
C6	C10	1.478225
C6	H24	1.083900
C7	H26	1.091579
C7	H25	1.091483
C7	H27	1.085488
C8	H28	1.090568
C8	H30	1.091271
C8	H29	1.091605
C9	C11	1.334245
C9	H31	1.085167
C11	C13	1.498492
C11	C14	1.499086
C12	C16	1.506415
C12	C15	1.526070
C12	H32	1.094810
C13	H35	1.087950
C13	H33	1.093063
C13	H34	1.092711
C14	H38	1.093007
C14	H36	1.089747
C14	H37	1.093213
C15	H40	1.089573
C15	H39	1.091999
C15	C18	1.517614
C16	C17	1.339130
C16	C19	1.483383
C17	C18	1.475011
C17	C20	1.495207
C19	H43	1.092547
C19	H42	1.090429
C19	H41	1.087704
C20	H45	1.091909
C20	C21	1.499687
C20	H44	1.093688
C21	H46	1.085503
C21	C22	1.325653
C22	H47	1.081282
C22	H48	1.083544

Total SCF energy

	Value	Units
Total Energy	-965.40013933	Eh
Nuclear Repulsion	1875.54487510	Eh
Electronic Energy	-2840.94501443	Eh
One Electron Energy	-5036.90022563	Eh
Two Electron Energy	2195.95521120	Eh
Potential Energy	-1926.45225266	Eh
Kinetic Energy	961.05211333	Eh
Virial Ratio	2.00452424
Dispersion correction	-0.025627499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.23556	-12.97067	1.26488
y	-15.99695	14.52004	-1.47691
z	-4.45604	4.50854	0.05250
μ [Debye]			4.94440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40013933	Eh
Final Single Point Energy	-965.42576683
Nuclear Repulsion	1875.5448751	Eh
Dispersion correction	-0.025627499	Eh

Report data

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