Tebufenpyrad_CONF14_gas

Title:	Tebufenpyrad_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345527
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_CONF14_gas
Cl	-1.824276	-1.448336	1.459282
O	-1.429157	2.569957	-0.881707
N	-0.629075	1.491795	0.939528
N	-3.788149	0.989553	-0.787489
N	-4.668912	0.007996	-0.711083
C	5.198607	-1.004604	-0.638205
C	4.022708	-0.155251	-0.169683
C	4.685615	-2.381111	-1.081118
C	6.237580	-1.215454	0.463027
C	5.887426	-0.309562	-1.820084
C	3.924774	0.363812	1.114678
C	2.977992	0.131782	-1.053528
C	1.803058	1.409839	0.618459
C	2.831510	1.131611	1.502217
C	1.892703	0.896139	-0.673526
C	0.610181	2.232005	1.033891
C	-2.659401	0.731738	-0.083492
C	-4.137010	-0.935009	0.043729
C	-1.520923	1.681381	-0.054523
C	-2.870343	-0.520842	0.467802
C	-4.828987	-2.225109	0.318785
C	-4.137972	2.161604	-1.562967
C	-4.287540	-3.370877	-0.534415
H	4.187319	-2.897189	-0.259413
H	3.974250	-2.308809	-1.904147
H	5.513601	-3.007777	-1.418533
H	7.057709	-1.827078	0.084407
H	6.668601	-0.273308	0.805956
H	5.819260	-1.733797	1.327476
H	5.213763	-0.175437	-2.666841
H	6.257906	0.675875	-1.534619
H	6.736967	-0.900077	-2.168958
H	4.701243	0.175568	1.843120
H	3.009566	-0.247520	-2.067588
H	2.789721	1.516465	2.515024
H	1.108792	1.104971	-1.391718
H	0.735349	2.580017	2.061724
H	0.515077	3.118309	0.408065
H	-0.728428	0.692762	1.543239
H	-4.725469	-2.474929	1.377207
H	-5.894530	-2.091067	0.129184
H	-4.042550	3.067689	-0.970418
H	-3.505967	2.254820	-2.441741
H	-5.172642	2.030027	-1.864005
H	-4.409849	-3.156275	-1.595522
H	-4.814687	-4.299449	-0.315672
H	-3.227217	-3.539060	-0.347265

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	1.713924
O2	C19	1.217465
N3	H39	1.006376
N3	C16	1.446572
N3	C19	1.348878
N4	C17	1.355047
N4	C22	1.448256
N4	N5	1.320998
N5	C18	1.319818
C6	C9	1.528605
C6	C8	1.534309
C6	C10	1.534403
C6	C7	1.524353
C7	C11	1.388741
C7	C12	1.398214
C8	H26	1.091842
C8	H25	1.090250
C8	H24	1.090795
C9	H28	1.091338
C9	H27	1.090893
C9	H29	1.091303
C10	H32	1.091852
C10	H31	1.090794
C10	H30	1.090325
C11	C14	1.391017
C11	H33	1.081188
C12	H34	1.083136
C12	C15	1.380759
C13	C14	1.384252
C13	C15	1.393251
C13	C16	1.507148
C14	H35	1.084268
C15	H36	1.083479
C16	H37	1.092346
C16	H38	1.089145
C17	C19	1.482833
C17	C20	1.384694
C18	C20	1.398505
C18	C21	1.489579
C21	H40	1.092421
C21	H41	1.090549
C21	C23	1.527711
C22	H42	1.086835
C22	H44	1.085577
C22	H43	1.086445
C23	H45	1.089478
C23	H47	1.089769
C23	H46	1.089944

Total SCF energy

	Value	Units
Total Energy	-1400.16302225	Eh
Nuclear Repulsion	2036.66224650	Eh
Electronic Energy	-3436.82526875	Eh
One Electron Energy	-5957.55629613	Eh
Two Electron Energy	2520.73102738	Eh
Potential Energy	-2795.44818851	Eh
Kinetic Energy	1395.28516626	Eh
Virial Ratio	2.00349596
Dispersion correction	-0.022011665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.37061	-27.87886	0.49175
y	-8.75891	8.40734	-0.35157
z	-9.99575	10.50006	0.50432
μ [Debye]			2.00102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16302225	Eh
Final Single Point Energy	-1400.18503392
Nuclear Repulsion	2036.6622465	Eh
Dispersion correction	-0.022011665	Eh

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