Tebufenpyrad_CONF131_gas

Title:	Tebufenpyrad_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345529
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_CONF131_gas
Cl	-1.371763	-1.730950	-0.527896
O	-1.651469	2.820773	0.277454
N	-0.619623	1.348660	-1.100658
N	-3.883023	1.028962	0.427477
N	-4.642176	-0.033348	0.632405
C	5.210370	-0.954411	0.580835
C	4.010775	-0.135141	0.117518
C	6.503682	-0.213848	0.216878
C	5.186633	-2.321072	-0.116585
C	5.202868	-1.188189	2.091399
C	3.025739	0.325650	0.988124
C	3.862491	0.177384	-1.232470
C	1.798934	1.355750	-0.817380
C	1.939587	1.054650	0.530952
C	2.778254	0.906731	-1.692728
C	0.591842	2.110218	-1.309692
C	-2.643283	0.703986	-0.008219
C	-3.914774	-1.094075	0.340662
C	-1.598093	1.727442	-0.253486
C	-2.644408	-0.677692	-0.074550
C	-4.428683	-2.489534	0.458091
C	-4.443408	2.337674	0.689374
C	-5.829620	-2.579013	1.043862
H	6.543787	0.764655	0.697154
H	7.375830	-0.784254	0.542950
H	6.599590	-0.057406	-0.857976
H	4.274395	-2.869117	0.123203
H	5.238614	-2.228422	-1.201776
H	6.036492	-2.929009	0.200448
H	5.247343	-0.252493	2.651257
H	4.318406	-1.737977	2.417720
H	6.074124	-1.778620	2.378679
H	3.091533	0.117775	2.046930
H	4.601888	-0.156396	-1.950130
H	1.192211	1.394622	1.238585
H	2.695450	1.125328	-2.751312
H	0.481036	3.059939	-0.787846
H	0.700787	2.342106	-2.372380
H	-0.630716	0.413196	-1.472055
H	-4.406031	-2.960449	-0.529004
H	-3.732247	-3.069229	1.070459
H	-5.508950	2.193565	0.832996
H	-4.007672	2.780277	1.580855
H	-4.275609	3.008735	-0.147396
H	-5.869011	-2.156300	2.046717
H	-6.146122	-3.619704	1.103701
H	-6.553333	-2.040634	0.434214

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	1.713038
O2	C19	1.216601
N3	H39	1.006554
N3	C16	1.446137
N3	C19	1.348547
N4	C17	1.353660
N4	C22	1.447532
N4	N5	1.321670
N5	C18	1.318852
C6	C10	1.528565
C6	C9	1.534510
C6	C8	1.534130
C6	C7	1.524760
C7	C11	1.393047
C7	C12	1.393602
C8	H25	1.091938
C8	H24	1.090753
C8	H26	1.090405
C9	H28	1.090379
C9	H27	1.090885
C9	H29	1.091951
C10	H31	1.091341
C10	H30	1.091305
C10	H32	1.090975
C11	H33	1.081023
C11	C14	1.385703
C12	H34	1.083122
C12	C15	1.385408
C13	C15	1.388135
C13	C14	1.388684
C13	C16	1.506209
C14	H35	1.083926
C15	H36	1.084085
C16	H38	1.093136
C16	H37	1.089298
C17	C19	1.483253
C17	C20	1.383270
C18	C21	1.491710
C18	C20	1.399859
C21	C23	1.521104
C21	H41	1.093647
C21	H40	1.093906
C22	H43	1.086509
C22	H42	1.084792
C22	H44	1.085663
C23	H45	1.089016
C23	H46	1.089400
C23	H47	1.088707

Total SCF energy

	Value	Units
Total Energy	-1400.16209661	Eh
Nuclear Repulsion	2035.28134077	Eh
Electronic Energy	-3435.44343738	Eh
One Electron Energy	-5954.84619282	Eh
Two Electron Energy	2519.40275544	Eh
Potential Energy	-2795.45563813	Eh
Kinetic Energy	1395.29354152	Eh
Virial Ratio	2.00348927
Dispersion correction	-0.021961415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.92874	-23.36615	0.56260
y	-6.20077	5.71832	-0.48245
z	6.84886	-7.31299	-0.46413
μ [Debye]			2.22272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16209661	Eh
Final Single Point Energy	-1400.18405802
Nuclear Repulsion	2035.28134077	Eh
Dispersion correction	-0.021961415	Eh

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