mepronil_CONF18_gas

Title:	mepronil_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422291
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_CONF18_gas
O	-3.981387	0.036031	-0.871945
O	0.564943	1.489635	0.341013
N	0.694483	-0.783629	0.204943
C	-3.867285	1.454301	-0.859204
C	-2.930712	-0.750521	-0.582443
C	-0.622335	-1.180494	-0.053680
C	2.687302	0.477986	0.644017
C	-1.647065	-0.275096	-0.326795
C	3.629692	-0.163689	-0.167630
C	-5.037140	1.976874	-1.670975
C	-3.878489	1.993522	0.562784
C	1.213650	0.466975	0.366030
C	-3.192019	-2.120794	-0.562894
C	-0.881299	-2.548481	-0.038177
C	3.101403	1.219039	1.748026
C	-2.164543	-3.002339	-0.293503
C	4.973548	-0.064276	0.187392
C	3.263812	-0.917496	-1.418794
C	4.438550	1.290084	2.092555
C	5.378950	0.640033	1.307838
H	-2.939160	1.755790	-1.359580
H	-1.426929	0.778485	-0.329035
H	1.336890	-1.543097	0.358496
H	-5.000629	3.064836	-1.722707
H	-5.015377	1.590101	-2.689373
H	-5.987406	1.693096	-1.217010
H	-3.786458	3.079894	0.551077
H	-3.056773	1.602934	1.162195
H	-4.814614	1.738898	1.061626
H	-4.194831	-2.473720	-0.761226
H	-0.088920	-3.255742	0.176772
H	2.360642	1.739411	2.340645
H	-2.364636	-4.065562	-0.278455
H	5.717673	-0.541298	-0.439078
H	3.008149	-1.960482	-1.216331
H	2.420441	-0.473915	-1.944833
H	4.106960	-0.934289	-2.108116
H	4.745726	1.856760	2.961123
H	6.430227	0.694328	1.558348

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	C4	1.422909
O1	C5	1.344021
O2	C12	1.211313
N3	C6	1.399428
N3	H23	1.006507
N3	C12	1.363633
C4	C11	1.520834
C4	H21	1.096671
C4	C10	1.516778
C5	C13	1.395103
C5	C8	1.392528
C6	C8	1.394421
C6	C14	1.392369
C7	C12	1.499683
C7	C15	1.392650
C7	C9	1.399506
C8	H22	1.076335
C9	C17	1.393511
C9	C18	1.505824
C10	H26	1.090697
C10	H24	1.089803
C10	H25	1.089588
C11	H27	1.090326
C11	H29	1.090874
C11	H28	1.089527
C13	H30	1.081445
C13	C16	1.380362
C14	C16	1.384880
C14	H31	1.083645
C15	C19	1.382646
C15	H32	1.081994
C16	H33	1.081992
C17	C20	1.384125
C17	H34	1.083391
C18	H37	1.089195
C18	H36	1.088465
C18	H35	1.092783
C19	H38	1.081614
C19	C20	1.386614
C20	H39	1.082075

Total SCF energy

	Value	Units
Total Energy	-864.54310350	Eh
Nuclear Repulsion	1465.88839247	Eh
Electronic Energy	-2330.43149597	Eh
One Electron Energy	-4083.28902510	Eh
Two Electron Energy	1752.85752912	Eh
Potential Energy	-1725.27615271	Eh
Kinetic Energy	860.73304921	Eh
Virial Ratio	2.00442652
Dispersion correction	-0.016359951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.07329	8.91742	0.84413
y	4.11287	-4.66231	-0.54944
z	-3.77239	3.77466	0.00227
μ [Debye]			2.56009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.5431035	Eh
Final Single Point Energy	-864.55946345
Nuclear Repulsion	1465.88839247	Eh
Dispersion correction	-0.016359951	Eh

Report data

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