Mepronil_0a

Title:	Mepronil_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285266
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H20NO2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

40
Mepronil_0a
C	-5.427149	-1.447410	1.630955
C	-4.170185	-1.323167	0.796805
C	-4.109228	-2.347067	-0.323148
O	-4.188517	0.008462	0.255407
C	-3.073095	0.584552	-0.202545
C	-3.231342	1.854034	-0.770972
C	-2.147542	2.546730	-1.261544
C	-0.867749	2.003901	-1.206420
C	-0.726495	0.757853	-0.635748
N	0.569976	0.131171	-0.584257
C	1.658236	0.617625	-0.060579
O	1.558690	1.759810	0.556627
C	2.935458	-0.092681	-0.184392
C	3.264090	-0.612606	-1.440166
C	4.459110	-1.276653	-1.626303
C	5.320240	-1.433057	-0.550386
C	4.987688	-0.927140	0.695758
C	3.799084	-0.240945	0.913584
C	3.483492	0.268822	2.296847
C	-1.797679	0.028573	-0.135260
H	-5.475384	-2.434816	2.089400
H	-6.310397	-1.313789	1.006258
H	-5.444270	-0.697299	2.419973
H	-3.298699	-1.415586	1.453757
H	-4.996550	-2.264363	-0.950936
H	-4.075725	-3.354237	0.092266
H	-3.233258	-2.213213	-0.958218
H	-4.228228	2.271116	-0.814734
H	-2.293597	3.523247	-1.703237
H	-0.017691	2.537567	-1.607197
H	0.648910	-0.798246	-0.969995
H	2.598217	-0.459210	-2.280918
H	4.719040	-1.663565	-2.601799
H	6.258351	-1.956484	-0.680637
H	5.663970	-1.075524	1.528069
H	4.033172	-0.305504	3.039046
H	2.425099	0.196312	2.545616
H	3.794732	1.309678	2.426029
H	-1.626605	-0.945134	0.300509
H	2.418622	2.067298	0.861658

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.513671
C1	H22	1.090059
C1	H21	1.089711
C1	H23	1.088811
C2	C3	1.518678
C2	O4	1.437596
C2	H24	1.095269
C3	H27	1.090208
C3	H25	1.090091
C3	H26	1.089992
O4	C5	1.336326
C5	C6	1.399906
C5	C20	1.392956
C6	C7	1.376630
C6	H28	1.081506
C7	C8	1.391248
C7	H29	1.081670
C8	C9	1.377772
C8	H30	1.080750
C9	N10	1.440909
C9	C20	1.389163
N10	C11	1.301993
N10	H31	1.009376
C11	C13	1.466683
C11	O12	1.302090
O12	H40	0.962848
C13	C18	1.404772
C13	C14	1.398317
C14	C15	1.379738
C14	H32	1.083412
C15	C16	1.386941
C15	H33	1.081137
C16	C17	1.385431
C16	H34	1.082124
C17	C18	1.389637
C17	H35	1.082643
C18	C19	1.507606
C19	H38	1.094047
C19	H37	1.089651
C19	H36	1.087593
C20	H39	1.080401

Total SCF energy

	Value	Units
Total Energy	-864.90837282	Eh
Nuclear Repulsion	1456.81146174	Eh
Electronic Energy	-2321.71983457	Eh
One Electron Energy	-4045.96169568	Eh
Two Electron Energy	1724.24186111	Eh
Potential Energy	-1725.27775062	Eh
Kinetic Energy	860.36937779	Eh
Virial Ratio	2.00527564
Dispersion correction	-0.016545797	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.63097	11.38121	2.75025
y	-9.00621	8.69795	-0.30827
z	5.90749	-5.76382	0.14367
μ [Debye]			7.04382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.90837282	Eh
Final Single Point Energy	-864.92802939
Nuclear Repulsion	1456.81146174	Eh
Zero point vibrational energy	0.34115919	Eh
Dispersion correction	-0.016545797	Eh


Total enthalpy	-864.56694618	Eh
Final Gibbs free energy	-864.63242786	Eh

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