tolfenpyrad_CONF370_gas

Title:	tolfenpyrad_CONF370_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/221471
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF370_gas
Cl	1.949911	-1.246029	-1.536798
O	-3.796981	0.970034	1.278482
O	3.003581	2.431212	1.046598
N	4.766040	0.208271	0.650508
N	2.005381	1.932626	-0.923031
N	5.234947	-1.016848	0.489462
C	3.589571	0.402126	0.011319
C	4.364878	-1.670618	-0.257522
C	3.311013	-0.812183	-0.590105
C	1.022492	2.997945	-0.874346
C	4.534484	-3.107518	-0.611755
C	-0.292140	2.521601	-0.314519
C	2.841952	1.678374	0.104239
C	5.539211	1.146944	1.435587
C	-1.338287	2.162209	-1.154808
C	-0.461527	2.364047	1.058095
C	3.665622	-4.026266	0.245121
C	-2.657441	1.461357	0.716682
C	-2.520091	1.639594	-0.653583
C	-1.630711	1.833536	1.573953
C	-4.442830	-0.079313	0.689511
C	-5.872732	-2.224194	-0.404886
C	-5.828116	-0.071199	0.705941
C	-3.762794	-1.155812	0.132630
C	-6.528102	-1.140213	0.167395
C	-4.480380	-2.207890	-0.410346
C	-6.631805	-3.387829	-0.973668
H	0.888923	3.379525	-1.888158
H	1.433251	3.811309	-0.278832
H	4.292642	-3.252485	-1.667205
H	5.586077	-3.369983	-0.490338
H	1.862306	1.218216	-1.617468
H	5.688032	2.077668	0.894626
H	6.500043	0.677079	1.620058
H	5.048181	1.368379	2.379182
H	-1.237340	2.293044	-2.226290
H	0.339155	2.642506	1.731394
H	2.606990	-3.794926	0.129694
H	3.810080	-5.069294	-0.036605
H	3.916422	-3.925546	1.300549
H	-3.324008	1.370711	-1.326523
H	-1.753657	1.703089	2.641028
H	-2.680582	-1.177367	0.121132
H	-7.611084	-1.119987	0.187701
H	-3.938413	-3.040133	-0.843865
H	-6.635288	-4.233984	-0.283779
H	-6.191931	-3.736213	-1.908398
H	-7.670821	-3.129900	-1.175396
H	-6.352850	0.769105	1.141301

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	C9	1.713782
O2	C21	1.365700
O2	C18	1.362193
O3	C13	1.216934
N4	C14	1.447498
N4	C7	1.352857
N4	N6	1.321638
N5	C10	1.450292
N5	C13	1.348992
N5	H32	1.006526
N6	C8	1.320008
C7	C13	1.482018
C7	C9	1.383420
C8	C11	1.489607
C8	C9	1.399340
C10	C12	1.506176
C10	H28	1.091448
C10	H29	1.088541
C11	C17	1.527500
C11	H30	1.092464
C11	H31	1.090632
C12	C16	1.391971
C12	C15	1.389126
C14	H33	1.086754
C14	H35	1.086515
C14	H34	1.085357
C15	C19	1.386006
C15	H36	1.084150
C16	C20	1.383670
C16	H37	1.082572
C17	H39	1.090021
C17	H38	1.089745
C17	H40	1.089483
C18	C19	1.388618
C18	C20	1.388382
C19	H41	1.082326
C20	H42	1.082026
C21	C24	1.389754
C21	C23	1.385407
C22	C27	1.501250
C22	C26	1.392458
C22	C25	1.389975
C23	C25	1.386652
C23	H49	1.082125
C24	C26	1.384421
C24	H43	1.082488
C25	H44	1.083361
C26	H45	1.083649
C27	H46	1.091759
C27	H47	1.090220
C27	H48	1.089392

Total SCF energy

	Value	Units
Total Energy	-1588.49695248	Eh
Nuclear Repulsion	2474.56518300	Eh
Electronic Energy	-4063.06213548	Eh
One Electron Energy	-7086.58103320	Eh
Two Electron Energy	3023.51889772	Eh
Potential Energy	-3171.48101542	Eh
Kinetic Energy	1582.98406293	Eh
Virial Ratio	2.00348259
Dispersion correction	-0.022860544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05530	7.75388	-0.30142
y	-11.46837	11.12357	-0.34480
z	1.03966	-1.99202	-0.95236
μ [Debye]			2.68607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.49695248	Eh
Nuclear Repulsion	2474.565183	Eh
Dispersion correction	-0.022860544	Eh

Report data

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