mepronil_CONF73_gas

Title:	mepronil_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422282
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_CONF73_gas
O	-4.140230	0.154844	-0.474411
O	1.963940	-2.208097	0.501071
N	0.568613	-0.425921	0.217172
C	-4.054724	1.571330	-0.428520
C	-3.038097	-0.612850	-0.385567
C	-0.675284	-1.015304	-0.031685
C	2.893297	-0.031214	0.653981
C	-1.759045	-0.135905	-0.132232
C	3.203864	0.989475	-0.251151
C	-3.554181	2.134076	-1.750922
C	-5.447203	2.070788	-0.093748
C	1.780661	-1.014355	0.437273
C	-3.235161	-1.984573	-0.547499
C	-0.869871	-2.382155	-0.189086
C	3.663395	-0.210696	1.800233
C	-2.156763	-2.838499	-0.446085
C	4.273574	1.829343	0.052340
C	2.462603	1.193812	-1.545811
C	4.709720	0.645084	2.091505
C	5.012788	1.673688	1.212212
H	-3.379875	1.876761	0.381754
H	-1.579971	0.924122	-0.000211
H	0.554796	0.577241	0.297458
H	-2.570354	1.749978	-2.020496
H	-4.243292	1.882971	-2.558091
H	-3.483067	3.220888	-1.695156
H	-5.448294	3.158050	-0.018500
H	-5.792579	1.666400	0.857092
H	-6.161477	1.785901	-0.866996
H	-4.230439	-2.359274	-0.744506
H	-0.050987	-3.076462	-0.111277
H	3.430835	-1.029754	2.468105
H	-2.315076	-3.901851	-0.569730
H	4.538046	2.614414	-0.645886
H	1.582059	1.829461	-1.424038
H	3.104034	1.688952	-2.273623
H	2.126975	0.258134	-1.989671
H	5.291248	0.504129	2.992574
H	5.835046	2.345540	1.420603

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	1.419806
O1	C5	1.346085
O2	C12	1.209414
N3	C6	1.398779
N3	H23	1.006464
N3	C12	1.365196
C4	C11	1.516749
C4	H21	1.097840
C4	C10	1.521832
C5	C8	1.388391
C5	C13	1.395235
C6	C14	1.389576
C6	C8	1.399282
C7	C15	1.392537
C7	C12	1.500496
C7	C9	1.399115
C8	H22	1.083122
C9	C17	1.393472
C9	C18	1.505778
C10	H26	1.090563
C10	H25	1.090619
C10	H24	1.090008
C11	H29	1.090532
C11	H27	1.089863
C11	H28	1.089454
C13	C16	1.379281
C13	H30	1.081569
C14	C16	1.389385
C14	H31	1.076423
C15	H32	1.082124
C15	C19	1.382749
C16	H33	1.082159
C17	C20	1.384185
C17	H34	1.083421
C18	H36	1.089178
C18	H35	1.092811
C18	H37	1.088646
C19	C20	1.386735
C19	H38	1.081651
C20	H39	1.082091

Total SCF energy

	Value	Units
Total Energy	-864.54090895	Eh
Nuclear Repulsion	1457.03886629	Eh
Electronic Energy	-2321.57977525	Eh
One Electron Energy	-4065.30327541	Eh
Two Electron Energy	1743.72350017	Eh
Potential Energy	-1725.27146696	Eh
Kinetic Energy	860.73055801	Eh
Virial Ratio	2.00442688
Dispersion correction	-0.016222536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.95109	11.77555	-0.17553
y	14.73579	-12.83271	1.90308
z	-6.24722	6.09635	-0.15087
μ [Debye]			4.87289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.54090895	Eh
Final Single Point Energy	-864.55713149
Nuclear Repulsion	1457.03886629	Eh
Dispersion correction	-0.016222536	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License