Tebufenpyrad_CONF145_water

Title:	Tebufenpyrad_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345487
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_CONF145_water
Cl	-1.941267	-1.620180	1.381390
O	-0.894565	1.967077	-1.135400
N	-0.710385	1.445056	1.052601
N	-3.637541	0.956491	-0.918265
N	-4.609084	0.057192	-0.861354
C	5.321435	-0.819449	-0.588282
C	4.059620	-0.098536	-0.126574
C	5.645887	-0.395175	-2.025549
C	5.164841	-2.338876	-0.558892
C	6.491721	-0.440439	0.327208
C	2.892961	-0.765165	0.236975
C	4.037532	1.297600	-0.064364
C	1.750217	1.309807	0.717073
C	1.758328	-0.075687	0.651965
C	2.908661	1.987241	0.344860
C	0.568652	2.090760	1.238693
C	-2.563757	0.596874	-0.182899
C	-4.182307	-0.929089	-0.091286
C	-1.317157	1.395156	-0.136491
C	-2.894930	-0.625998	0.367174
C	-4.990228	-2.150758	0.175539
C	-3.836761	2.170578	-1.682485
C	-4.536897	-3.346662	-0.657805
H	6.549692	-0.898532	-2.375419
H	4.834668	-0.656033	-2.707757
H	5.817005	0.679227	-2.106564
H	4.369263	-2.684870	-1.221160
H	6.091518	-2.808808	-0.892262
H	4.954080	-2.711641	0.445151
H	7.403319	-0.949123	0.006283
H	6.694851	0.631176	0.314050
H	6.296212	-0.730751	1.361162
H	2.845993	-1.845194	0.205548
H	4.915316	1.866626	-0.346396
H	0.876508	-0.641657	0.926275
H	2.929698	3.070672	0.375418
H	0.683563	2.248700	2.311314
H	0.549022	3.082716	0.785017
H	-1.118313	0.970178	1.841817
H	-4.928372	-2.400306	1.236905
H	-6.038026	-1.931631	-0.033354
H	-3.504838	3.037620	-1.118290
H	-3.308188	2.131623	-2.631987
H	-4.900395	2.267321	-1.873176
H	-4.624074	-3.138772	-1.724328
H	-5.148918	-4.220943	-0.436045
H	-3.499104	-3.609833	-0.451626

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	1.710703
O2	C19	1.226172
N3	C16	1.444818
N3	C19	1.335890
N3	H39	1.007361
N4	C17	1.350222
N4	C22	1.448354
N4	N5	1.325094
N5	C18	1.322079
C6	C9	1.527758
C6	C8	1.533302
C6	C7	1.524817
C6	C10	1.533408
C7	C12	1.397696
C7	C11	1.391997
C8	H26	1.090956
C8	H24	1.092081
C8	H25	1.091573
C9	H29	1.091548
C9	H27	1.091446
C9	H28	1.091193
C10	H31	1.090777
C10	H32	1.091589
C10	H30	1.092137
C11	H33	1.081506
C11	C14	1.391039
C12	H34	1.083438
C12	C15	1.384709
C13	C15	1.392642
C13	C14	1.387047
C13	C16	1.509328
C14	H35	1.083132
C15	H36	1.084066
C16	H37	1.090259
C16	H38	1.090956
C17	C19	1.481020
C17	C20	1.381185
C18	C20	1.399782
C18	C21	1.488760
C21	H40	1.092061
C21	H41	1.090657
C21	C23	1.526485
C22	H42	1.086393
C22	H44	1.084915
C22	H43	1.087410
C23	H47	1.090313
C23	H45	1.090087
C23	H46	1.090007

Solvation input


CPCM Dielectric	-0.03415656Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.17484911	Eh
Nuclear Repulsion	2041.65615631	Eh
Electronic Energy	-3441.83100542	Eh
One Electron Energy	-5968.38245192	Eh
Two Electron Energy	2526.55144650	Eh
Potential Energy	-2795.41545798	Eh
Kinetic Energy	1395.24060886	Eh
Virial Ratio	2.00353648
Dispersion correction	-0.022629686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.49763	-28.26515	0.23248
y	-5.53187	5.67955	0.14768
z	-8.70601	10.28923	1.58322
μ [Debye]			4.08466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17484911	Eh
Final Single Point Energy	-1400.1974788
CPCM Dielectric	-0.03415656	Eh
Nuclear Repulsion	2041.65615631	Eh
Dispersion correction	-0.022629686	Eh

Report data

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