Tebufenpyrad_CONF39_gas

Title:	Tebufenpyrad_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345522
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Tebufenpyrad_CONF39_gas
Cl	-2.059192	-1.820050	-1.100077
O	-1.437527	2.641425	0.282473
N	-0.619546	1.042595	-1.087922
N	-3.663516	1.036169	0.934622
N	-4.554809	0.085146	1.144713
C	5.440721	-0.659817	0.707568
C	4.167124	-0.018046	0.168135
C	5.437204	-0.763385	2.232657
C	6.650368	0.184944	0.285810
C	5.579228	-2.076547	0.134773
C	3.988359	0.121182	-1.206841
C	3.145688	0.451477	0.990986
C	1.827062	1.151093	-0.906116
C	2.841162	0.690160	-1.734932
C	1.998531	1.026215	0.466218
C	0.572835	1.763593	-1.473987
C	-2.641324	0.626650	0.141817
C	-4.143262	-0.987272	0.494975
C	-1.516471	1.529182	-0.206564
C	-2.941241	-0.693829	-0.154364
C	-4.918542	-2.259096	0.482320
C	-3.895259	2.325993	1.553684
C	-5.713728	-2.449864	-0.807497
H	6.360070	-1.236299	2.571679
H	5.381831	0.215523	2.712056
H	4.608037	-1.369864	2.601199
H	7.575862	-0.257090	0.660908
H	6.740052	0.260111	-0.798432
H	6.578595	1.199090	0.681119
H	5.640643	-2.076675	-0.953791
H	6.485523	-2.554051	0.512691
H	4.729148	-2.699415	0.416500
H	4.754118	-0.224666	-1.890518
H	3.232289	0.375861	2.066035
H	2.736828	0.773438	-2.810830
H	1.230043	1.387817	1.139346
H	0.460827	2.793462	-1.137995
H	0.633717	1.790624	-2.564868
H	-0.700982	0.091363	-1.405675
H	-4.237255	-3.101676	0.621693
H	-5.594086	-2.256289	1.338494
H	-3.106416	2.573116	2.258112
H	-3.954200	3.115278	0.809758
H	-4.843044	2.242689	2.075974
H	-6.427553	-1.638587	-0.947962
H	-6.270712	-3.386520	-0.783875
H	-5.059937	-2.474755	-1.679013

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.714864
O2	C19	1.217569
N3	H39	1.006201
N3	C16	1.445910
N3	C19	1.348345
N4	C22	1.449341
N4	C17	1.356880
N4	N5	1.320222
N5	C18	1.319701
C6	C8	1.528606
C6	C10	1.534406
C6	C7	1.524765
C6	C9	1.534518
C7	C11	1.393521
C7	C12	1.393150
C8	H26	1.091402
C8	H24	1.090993
C8	H25	1.091398
C9	H28	1.090538
C9	H29	1.090831
C9	H27	1.092077
C10	H31	1.091880
C10	H30	1.090295
C10	H32	1.090858
C11	C14	1.385163
C11	H33	1.083241
C12	C15	1.386245
C12	H34	1.081179
C13	C15	1.388631
C13	C14	1.388450
C13	C16	1.506891
C14	H35	1.084148
C15	H36	1.083712
C16	H38	1.092913
C16	H37	1.089067
C17	C19	1.483653
C17	C20	1.386123
C18	C20	1.397356
C18	C21	1.489549
C21	H41	1.090597
C21	H40	1.092482
C21	C23	1.527200
C22	H42	1.086076
C22	H43	1.086219
C22	H44	1.085368
C23	H47	1.089772
C23	H45	1.089700
C23	H46	1.090006

Total SCF energy

	Value	Units
Total Energy	-1400.16309768	Eh
Nuclear Repulsion	2021.65278320	Eh
Electronic Energy	-3421.81588088	Eh
One Electron Energy	-5927.50399465	Eh
Two Electron Energy	2505.68811377	Eh
Potential Energy	-2795.44767132	Eh
Kinetic Energy	1395.28457365	Eh
Virial Ratio	2.00349644
Dispersion correction	-0.021734411	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.10232	-27.58375	0.51857
y	-3.63339	3.12681	-0.50658
z	6.70411	-7.05177	-0.34766
μ [Debye]			2.04360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16309768	Eh
Final Single Point Energy	-1400.18483209
Nuclear Repulsion	2021.6527832	Eh
Dispersion correction	-0.021734411	Eh

Report data

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