mepronil_CONF19_gas

Title:	mepronil_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422290
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
mepronil_CONF19_gas
O	-3.966164	-0.015959	-0.951288
O	0.805798	1.200487	-0.820528
N	0.675751	-0.790214	0.287865
C	-3.744896	1.300679	-1.443753
C	-2.967442	-0.732431	-0.408037
C	-0.675619	-1.142191	0.202232
C	2.783909	0.340103	0.166530
C	-1.638908	-0.316086	-0.375398
C	3.265087	0.238064	1.476293
C	-4.919921	1.613490	-2.349499
C	-3.626673	2.301014	-0.304255
C	1.322388	0.319406	-0.169712
C	-3.333038	-1.967619	0.127622
C	-1.039555	-2.374499	0.738473
C	3.666481	0.521772	-0.894490
C	-2.364745	-2.773725	0.691695
C	4.643639	0.287547	1.671724
C	2.360714	0.117542	2.673895
C	5.032623	0.550638	-0.680441
C	5.522136	0.428808	0.611159
H	-2.829958	1.321589	-2.048161
H	-1.335232	0.627430	-0.795152
H	1.260609	-1.478392	0.732428
H	-4.803411	2.606246	-2.783860
H	-4.991844	0.895455	-3.165928
H	-5.858831	1.596944	-1.794560
H	-3.458158	3.302259	-0.701708
H	-2.798389	2.071915	0.365677
H	-4.544336	2.321378	0.285268
H	-4.368061	-2.278860	0.089952
H	-0.294933	-3.019890	1.189210
H	3.272296	0.635250	-1.895913
H	-2.644886	-3.733182	1.106058
H	5.033341	0.225967	2.680691
H	2.075429	-0.916934	2.879017
H	2.865823	0.483341	3.566789
H	1.441071	0.689574	2.562403
H	5.709951	0.677227	-1.514212
H	6.587938	0.459440	0.795521

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	C5	1.343838
O1	C4	1.423031
O2	C12	1.211086
N3	C6	1.399079
N3	H23	1.006620
N3	C12	1.363368
C4	C11	1.520889
C4	H21	1.096749
C4	C10	1.516216
C5	C8	1.392627
C5	C13	1.395092
C6	C14	1.392331
C6	C8	1.394285
C7	C15	1.392013
C7	C9	1.399079
C7	C12	1.499844
C8	H22	1.076399
C9	C17	1.393215
C9	C18	1.505545
C10	H25	1.089635
C10	H24	1.089866
C10	H26	1.090772
C11	H27	1.090348
C11	H29	1.090898
C11	H28	1.089656
C13	H30	1.081463
C13	C16	1.380426
C14	C16	1.384810
C14	H31	1.083584
C15	C19	1.383110
C15	H32	1.082177
C16	H33	1.082004
C17	H34	1.083362
C17	C20	1.384381
C18	H35	1.092521
C18	H37	1.088758
C18	H36	1.089130
C19	C20	1.386613
C19	H38	1.081652
C20	H39	1.082064

Total SCF energy

	Value	Units
Total Energy	-864.54292395	Eh
Nuclear Repulsion	1466.93878716	Eh
Electronic Energy	-2331.48171111	Eh
One Electron Energy	-4085.37247435	Eh
Two Electron Energy	1753.89076325	Eh
Potential Energy	-1725.27934205	Eh
Kinetic Energy	860.73641811	Eh
Virial Ratio	2.00442238
Dispersion correction	-0.016424318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.16749	9.86742	0.69993
y	6.16803	-6.55427	-0.38624
z	1.56029	-0.93334	0.62695
μ [Debye]			2.58233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.54292395	Eh
Final Single Point Energy	-864.55934827
Nuclear Repulsion	1466.93878716	Eh
Dispersion correction	-0.016424318	Eh

Report data

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