Allethrin_CONF57_gas

Title:	Allethrin_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453289
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_CONF57_gas
O	0.393162	0.562565	-0.122919
O	-0.779452	0.389653	1.781917
O	4.717454	2.008143	-0.797094
C	-2.562401	-1.446706	-0.051325
C	-3.225890	-0.120626	0.169092
C	-1.793545	-0.162742	-0.312487
C	-2.243584	-2.298491	1.152803
C	-2.921068	-2.261959	-1.270394
C	-4.273069	0.406597	-0.728061
C	-0.709080	0.286735	0.585056
C	-5.485570	0.834049	-0.370085
C	1.566012	1.008342	0.559968
C	-6.443776	1.368462	-1.392369
C	-6.006781	0.834745	1.035017
C	2.335279	1.987887	-0.316290
C	2.521981	-0.138362	0.793821
C	3.746354	0.129706	0.320830
C	3.754901	1.451801	-0.336309
C	2.073144	-1.362174	1.507182
C	4.979028	-0.713566	0.352583
C	5.095073	-1.520522	-0.908949
C	5.975828	-1.286631	-1.870952
H	-3.318358	0.153860	1.214244
H	-1.626618	0.061922	-1.360427
H	-3.084089	-2.962274	1.363284
H	-1.370519	-2.928325	0.966172
H	-2.050060	-1.713699	2.048481
H	-3.834149	-2.832476	-1.092104
H	-3.085168	-1.651532	-2.157093
H	-2.124804	-2.971030	-1.503350
H	-4.017677	0.456247	-1.782689
H	1.281522	1.453637	1.517099
H	-7.370202	0.788881	-1.405520
H	-6.725555	2.399600	-1.164496
H	-6.024166	1.352525	-2.397546
H	-5.321542	0.393282	1.755807
H	-6.228163	1.853385	1.365485
H	-6.946565	0.279264	1.093985
H	2.307725	3.015046	0.047512
H	1.941284	1.993366	-1.334666
H	2.900980	-2.033531	1.728012
H	1.350873	-1.918418	0.905024
H	1.570569	-1.109413	2.441608
H	5.851509	-0.065769	0.457146
H	4.965114	-1.376986	1.221037
H	4.374935	-2.324891	-1.026525
H	6.003063	-1.886021	-2.770618
H	6.692768	-0.478554	-1.799953

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	1.428506
O1	C10	1.338749
O2	C10	1.203337
O3	C18	1.203473
C4	C7	1.509008
C4	C5	1.499096
C4	C8	1.509771
C4	C6	1.519180
C5	H23	1.084544
C5	C6	1.511722
C5	C9	1.476290
C6	H24	1.084674
C6	C10	1.477727
C7	H27	1.087048
C7	H26	1.092595
C7	H25	1.091494
C8	H30	1.091369
C8	H29	1.088938
C8	H28	1.091327
C9	C11	1.334549
C9	H31	1.086246
C11	C14	1.498657
C11	C13	1.499607
C12	C16	1.511123
C12	H32	1.093308
C12	C15	1.522862
C13	H35	1.089361
C13	H34	1.092964
C13	H33	1.092864
C14	H36	1.088109
C14	H37	1.093548
C14	H38	1.093266
C15	H39	1.090031
C15	C18	1.517602
C15	H40	1.091949
C16	C17	1.339653
C16	C19	1.485952
C17	C18	1.476428
C17	C20	1.493854
C19	H41	1.088485
C19	H43	1.090698
C19	H42	1.092555
C20	H45	1.092946
C20	C21	1.502034
C20	H44	1.091695
C21	C22	1.325098
C21	H46	1.086017
C22	H48	1.082604
C22	H47	1.081392

Total SCF energy

	Value	Units
Total Energy	-965.40640242	Eh
Nuclear Repulsion	1775.83021604	Eh
Electronic Energy	-2741.23661846	Eh
One Electron Energy	-4837.66924498	Eh
Two Electron Energy	2096.43262652	Eh
Potential Energy	-1926.45133753	Eh
Kinetic Energy	961.04493512	Eh
Virial Ratio	2.00453826
Dispersion correction	-0.022322083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.48948	21.20537	-1.28410
y	-11.19354	10.31058	-0.88296
z	-1.48330	1.55638	0.07308
μ [Debye]			3.96544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40640242	Eh
Final Single Point Energy	-965.4287245
Nuclear Repulsion	1775.83021604	Eh
Dispersion correction	-0.022322083	Eh

Report data

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