Fenpropathrin_CONF93_gas

Title:	Fenpropathrin_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412891
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF93_gas
O	0.134677	2.569517	0.630107
O	0.660013	2.159697	-1.500453
O	-1.862998	-1.999810	1.233622
N	-2.439157	3.891413	2.226091
C	3.075373	0.641965	-0.085578
C	3.626033	1.958678	-0.539814
C	2.319446	1.933602	0.234532
C	2.507984	-0.344250	-1.081672
C	3.687618	-0.078697	1.096032
C	4.800342	2.575536	0.192321
C	3.663972	2.317826	-2.008805
C	1.001013	2.221739	-0.351642
C	-1.217519	2.713029	0.238798
C	-1.870497	1.383128	-0.065558
C	-1.886809	3.371795	1.363628
C	-1.571645	0.274943	0.716101
C	-2.756094	1.271811	-1.124125
C	-2.160934	-0.943309	0.425742
C	-3.355716	0.050062	-1.393548
C	-3.061761	-1.063408	-0.626455
C	-1.427944	-3.169029	0.681648
C	-1.702417	-4.332476	1.388034
C	-0.702297	-3.219279	-0.502755
C	-1.248722	-5.548944	0.905466
C	-0.261823	-4.446545	-0.976429
C	-0.531527	-5.614780	-0.280608
H	2.393221	2.246380	1.270535
H	1.789499	-1.001395	-0.587046
H	2.003183	0.109238	-1.928597
H	3.310519	-0.974583	-1.469198
H	2.959983	-0.760882	1.538831
H	4.544356	-0.675477	0.776940
H	4.026353	0.587580	1.886488
H	4.754715	2.452769	1.272576
H	5.740374	2.140188	-0.151647
H	4.842559	3.647655	-0.006002
H	3.619515	3.400955	-2.132520
H	4.610011	1.979715	-2.436116
H	2.859638	1.894709	-2.599581
H	-1.305112	3.368472	-0.634770
H	-0.881933	0.343414	1.547934
H	-2.973780	2.131324	-1.744913
H	-4.052295	-0.037735	-2.216271
H	-3.524957	-2.017576	-0.841856
H	-2.266475	-4.275147	2.309657
H	-0.478591	-2.315112	-1.054441
H	-1.465640	-6.452894	1.459094
H	0.302579	-4.482820	-1.898933
H	-0.184634	-6.567226	-0.657307

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	1.354739
O1	C13	1.414974
O2	C12	1.199957
O3	C18	1.362949
O3	C21	1.364192
N4	C15	1.148448
C5	C6	1.497762
C5	C9	1.513407
C5	C7	1.530432
C5	C8	1.512202
C6	C11	1.512733
C6	C10	1.515103
C6	C7	1.519016
C7	H27	1.084700
C7	C12	1.471356
C8	H30	1.091585
C8	H28	1.092115
C8	H29	1.085245
C9	H33	1.087882
C9	H32	1.091772
C9	H31	1.091284
C10	H35	1.091559
C10	H34	1.088166
C10	H36	1.091125
C11	H37	1.091078
C11	H38	1.091743
C11	H39	1.083973
C13	C14	1.512498
C13	C15	1.465321
C13	H40	1.095627
C14	C16	1.388660
C14	C17	1.384643
C16	C18	1.384091
C16	H41	1.082745
C17	H42	1.082371
C17	C19	1.387374
C18	C20	1.390335
C19	H43	1.081575
C19	C20	1.383711
C20	H44	1.082305
C21	C22	1.388498
C21	C23	1.389928
C22	C24	1.385101
C22	H45	1.082052
C23	H46	1.082552
C23	C25	1.387287
C24	H47	1.081981
C24	C26	1.387615
C25	C26	1.386247
C25	H48	1.082072
C26	H49	1.081383

Total SCF energy

	Value	Units
Total Energy	-1132.67371292	Eh
Nuclear Repulsion	2274.09955351	Eh
Electronic Energy	-3406.77326643	Eh
One Electron Energy	-6056.56052285	Eh
Two Electron Energy	2649.78725642	Eh
Potential Energy	-2260.40110792	Eh
Kinetic Energy	1127.72739500	Eh
Virial Ratio	2.00438609
Dispersion correction	-0.025289702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.27415	-28.18714	1.08700
y	-4.63800	3.50234	-1.13566
z	-8.20436	7.18207	-1.02229
μ [Debye]			4.76638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67371292	Eh
Final Single Point Energy	-1132.69900263
Nuclear Repulsion	2274.09955351	Eh
Dispersion correction	-0.025289702	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License