Tebufenpyrad_CONF42_gas

Title:	Tebufenpyrad_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345520
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_CONF42_gas
Cl	-2.046487	-1.732864	-1.203855
O	-1.254687	2.585780	0.400462
N	-0.651676	1.172989	-1.256964
N	-3.675224	1.152617	0.764773
N	-4.610820	0.231728	0.913896
C	5.231704	-0.844964	0.740555
C	4.037922	-0.145974	0.099753
C	6.127607	0.198904	1.419649
C	6.076383	-1.604586	-0.281574
C	4.729183	-1.848597	1.786990
C	3.159596	0.597264	0.893780
C	3.765624	-0.204106	-1.261054
C	1.796550	1.174427	-1.008432
C	2.063444	1.244599	0.357281
C	2.662458	0.444207	-1.804917
C	0.583709	1.851430	-1.591398
C	-2.626160	0.713083	0.027438
C	-4.198177	-0.850060	0.280925
C	-1.449895	1.573583	-0.247937
C	-2.951269	-0.593017	-0.297956
C	-4.980880	-2.117724	0.268919
C	-3.893845	2.448341	1.375043
C	-4.454435	-3.137361	1.277056
H	6.500041	0.927226	0.698029
H	5.599726	0.749208	2.199063
H	6.989526	-0.282209	1.886477
H	6.914105	-2.091299	0.220036
H	5.504996	-2.384792	-0.787443
H	6.494908	-0.942591	-1.041639
H	5.569122	-2.360979	2.260594
H	4.154243	-1.364648	2.576985
H	4.088697	-2.604505	1.330606
H	3.333844	0.677454	1.959907
H	4.411477	-0.759887	-1.926607
H	1.406917	1.815690	1.002640
H	2.484045	0.376639	-2.872392
H	0.506670	2.878727	-1.238803
H	0.665551	1.892807	-2.679553
H	-0.820590	0.284043	-1.696998
H	-6.022739	-1.881319	0.488417
H	-4.959617	-2.548266	-0.734812
H	-3.793008	3.248287	0.647068
H	-4.907310	2.433640	1.763151
H	-3.191141	2.626129	2.184179
H	-5.043278	-4.054043	1.245918
H	-4.501941	-2.741183	2.290901
H	-3.417595	-3.401854	1.070101

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	1.714215
O2	C19	1.217814
N3	H39	1.006174
N3	C16	1.448553
N3	C19	1.347503
N4	C22	1.448836
N4	C17	1.355503
N4	N5	1.321217
N5	C18	1.319542
C6	C10	1.534546
C6	C9	1.528154
C6	C8	1.534103
C6	C7	1.524575
C7	C12	1.389000
C7	C11	1.397976
C8	H24	1.090823
C8	H25	1.090403
C8	H26	1.091926
C9	H29	1.091375
C9	H27	1.091000
C9	H28	1.091379
C10	H30	1.091940
C10	H31	1.090346
C10	H32	1.090828
C11	H33	1.083245
C11	C14	1.381457
C12	C15	1.390350
C12	H34	1.081194
C13	C14	1.393316
C13	C15	1.384704
C13	C16	1.506375
C14	H35	1.083356
C15	H36	1.084389
C16	H38	1.092013
C16	H37	1.088851
C17	C19	1.483203
C17	C20	1.384729
C18	C20	1.398554
C18	C21	1.489879
C21	H40	1.090659
C21	H41	1.092380
C21	C23	1.527463
C22	H42	1.086292
C22	H43	1.085336
C22	H44	1.086325
C23	H46	1.089539
C23	H47	1.089873
C23	H45	1.089959

Total SCF energy

	Value	Units
Total Energy	-1400.16316606	Eh
Nuclear Repulsion	2033.22361186	Eh
Electronic Energy	-3433.38677792	Eh
One Electron Energy	-5950.74076833	Eh
Two Electron Energy	2517.35399040	Eh
Potential Energy	-2795.44646051	Eh
Kinetic Energy	1395.28329445	Eh
Virial Ratio	2.00349741
Dispersion correction	-0.021919406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.99934	-28.56391	0.43544
y	-6.09413	5.66987	-0.42426
z	11.48192	-11.91981	-0.43789
μ [Debye]			1.90439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16316606	Eh
Final Single Point Energy	-1400.18508547
Nuclear Repulsion	2033.22361186	Eh
Dispersion correction	-0.021919406	Eh

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