Allethrin_RS_CONF34_gas

Title:	Allethrin_RS_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453669
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_CONF34_gas
O	0.089148	1.589781	1.370644
O	0.164821	0.904298	-0.756452
O	-3.930473	1.649726	-1.029383
C	3.216645	1.325678	-0.642190
C	3.010224	0.034634	0.081426
C	2.193483	1.279867	0.466898
C	2.822765	1.492787	-2.089856
C	4.477197	2.087986	-0.298422
C	2.361290	-1.144852	-0.529018
C	0.734148	1.239740	0.247749
C	2.170930	-2.321995	0.072848
C	-1.328169	1.425273	1.418837
C	2.564241	-2.627681	1.487027
C	1.508402	-3.457140	-0.648359
C	-2.148194	2.309605	0.481788
C	-1.773700	0.014203	1.118174
C	-2.785010	-0.017349	0.243559
C	-3.084306	1.346643	-0.227723
C	-1.105306	-1.142209	1.766962
C	-3.483185	-1.220432	-0.306710
C	-2.592497	-1.986910	-1.238981
C	-2.315548	-3.279371	-1.131349
H	3.773050	-0.199213	0.816744
H	2.483183	1.747294	1.401016
H	2.670140	2.549439	-2.315110
H	3.630899	1.134184	-2.729911
H	1.912502	0.971416	-2.365482
H	4.761489	1.962874	0.747300
H	5.312229	1.743161	-0.910575
H	4.348721	3.156028	-0.481725
H	2.013270	-1.042595	-1.549668
H	-1.555885	1.654957	2.463294
H	2.980392	-1.774975	2.019212
H	3.299042	-3.435613	1.517850
H	1.699419	-2.976615	2.057045
H	1.256578	-3.197770	-1.675748
H	0.582728	-3.750000	-0.145535
H	2.150612	-4.341731	-0.668852
H	-1.540152	2.840699	-0.249856
H	-2.727329	3.061521	1.020637
H	-0.850959	-0.929916	2.806473
H	-1.722922	-2.037443	1.733524
H	-0.173578	-1.376696	1.244270
H	-4.373532	-0.885485	-0.846149
H	-3.828823	-1.872723	0.499908
H	-2.153244	-1.411554	-2.047564
H	-1.670181	-3.780684	-1.839734
H	-2.729352	-3.889220	-0.336592

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	1.341435
O1	C12	1.427646
O2	C10	1.202112
O3	C18	1.204374
C4	C5	1.494331
C4	C6	1.509647
C4	C8	1.512707
C4	C7	1.509571
C5	C6	1.538265
C5	H23	1.085026
C5	C9	1.478156
C6	C10	1.476244
C6	H24	1.083970
C7	H26	1.091488
C7	H25	1.091122
C7	H27	1.084609
C8	H30	1.091247
C8	H28	1.090876
C8	H29	1.091290
C9	C11	1.335719
C9	H31	1.083190
C11	C13	1.499346
C11	C14	1.499212
C12	C15	1.527267
C12	H32	1.093389
C12	C16	1.509972
C13	H33	1.087892
C13	H35	1.092974
C13	H34	1.092537
C14	H36	1.089136
C14	H38	1.093323
C14	H37	1.093376
C15	H40	1.091391
C15	H39	1.089531
C15	C18	1.518884
C16	C17	1.337421
C16	C19	1.484912
C17	C18	1.473825
C17	C20	1.495879
C19	H41	1.091029
C19	H43	1.093759
C19	H42	1.088123
C20	H44	1.093573
C20	C21	1.499981
C20	H45	1.093427
C21	C22	1.326175
C21	H46	1.085258
C22	H47	1.081491
C22	H48	1.083876

Total SCF energy

	Value	Units
Total Energy	-965.39837229	Eh
Nuclear Repulsion	1914.03489138	Eh
Electronic Energy	-2879.43326366	Eh
One Electron Energy	-5114.46029051	Eh
Two Electron Energy	2235.02702685	Eh
Potential Energy	-1926.45008741	Eh
Kinetic Energy	961.05171513	Eh
Virial Ratio	2.00452281
Dispersion correction	-0.027133742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.13356	-15.71612	1.41744
y	-14.56770	14.06835	-0.49935
z	0.40715	0.94681	1.35396
μ [Debye]			5.14153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39837229	Eh
Final Single Point Energy	-965.42550603
Nuclear Repulsion	1914.03489138	Eh
Dispersion correction	-0.027133742	Eh

Report data

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