Tebufenpyrad_CONF106_gas

Title:	Tebufenpyrad_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345531
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_CONF106_gas
Cl	-1.549891	-1.566189	1.005589
O	-1.749035	2.558184	-1.173280
N	-0.564588	1.424872	0.385362
N	-3.997854	0.885693	-0.683073
N	-4.814622	-0.131928	-0.475763
C	5.493999	-0.971049	-0.299285
C	4.236630	-0.131967	-0.100693
C	6.615537	-0.575043	0.661272
C	6.001162	-0.779350	-1.735017
C	5.165861	-2.451103	-0.064679
C	3.102521	-0.384477	-0.876908
C	4.150837	0.901407	0.823709
C	1.872502	1.395938	0.185595
C	1.945712	0.358372	-0.739859
C	2.988099	1.649647	0.966204
C	0.628061	2.235009	0.313385
C	-2.742489	0.643280	-0.233181
C	-4.115276	-1.080581	0.116243
C	-1.648679	1.632653	-0.390089
C	-2.800430	-0.635912	0.292820
C	-4.700163	-2.394594	0.512269
C	-4.527497	2.064401	-1.337469
C	-6.126469	-2.599277	0.025110
H	6.325579	-0.703761	1.705488
H	7.489228	-1.205017	0.488168
H	6.931363	0.459963	0.520308
H	6.904258	-1.369246	-1.904892
H	5.263105	-1.090648	-2.474967
H	6.241255	0.266687	-1.930005
H	4.397496	-2.816545	-0.746436
H	6.054298	-3.067745	-0.215302
H	4.809633	-2.618524	0.952728
H	3.117805	-1.180163	-1.611721
H	4.993183	1.140946	1.457697
H	1.089242	0.128859	-1.362129
H	2.958663	2.444742	1.702554
H	0.703496	2.876349	1.197064
H	0.524418	2.899874	-0.544389
H	-0.557739	0.657805	1.037012
H	-4.058028	-3.194640	0.133653
H	-4.662546	-2.484839	1.602127
H	-5.598113	1.908620	-1.425566
H	-4.336202	2.958723	-0.750767
H	-4.090993	2.197139	-2.323541
H	-6.499826	-3.569453	0.350059
H	-6.184160	-2.562353	-1.061732
H	-6.795003	-1.832756	0.413507

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	1.713856
O2	C19	1.216580
N3	H39	1.006522
N3	C19	1.348981
N3	C16	1.443577
N4	C17	1.355400
N4	C22	1.448485
N4	N5	1.321227
N5	C18	1.318900
C6	C8	1.528836
C6	C10	1.534039
C6	C9	1.534695
C6	C7	1.524623
C7	C11	1.397310
C7	C12	1.389151
C8	H26	1.091263
C8	H24	1.091344
C8	H25	1.090948
C9	H28	1.090486
C9	H27	1.091979
C9	H29	1.090806
C10	H31	1.091904
C10	H32	1.090892
C10	H30	1.090287
C11	C14	1.381598
C11	H33	1.083190
C12	H34	1.081141
C12	C15	1.390010
C13	C15	1.385018
C13	C14	1.392253
C13	C16	1.506321
C14	H35	1.083253
C15	H36	1.084091
C16	H37	1.094484
C16	H38	1.090213
C17	C19	1.483206
C17	C20	1.384329
C18	C20	1.399189
C18	C21	1.491831
C21	H41	1.094235
C21	H40	1.093509
C21	C23	1.521042
C22	H43	1.086566
C22	H42	1.085471
C22	H44	1.086505
C23	H46	1.088998
C23	H47	1.088735
C23	H45	1.089141

Total SCF energy

	Value	Units
Total Energy	-1400.16273306	Eh
Nuclear Repulsion	2016.45261379	Eh
Electronic Energy	-3416.61534686	Eh
One Electron Energy	-5917.11585706	Eh
Two Electron Energy	2500.50051020	Eh
Potential Energy	-2795.43900899	Eh
Kinetic Energy	1395.27627593	Eh
Virial Ratio	2.00350214
Dispersion correction	-0.021623160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.62909	-25.02798	0.60111
y	-6.53086	6.21395	-0.31691
z	-4.50881	5.03660	0.52779
μ [Debye]			2.18701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16273306	Eh
Final Single Point Energy	-1400.18435622
Nuclear Repulsion	2016.45261379	Eh
Dispersion correction	-0.021623160	Eh

Report data

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