Tebufenpyrad_CONF132_gas

Title:	Tebufenpyrad_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345528
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_CONF132_gas
Cl	-1.361581	-1.408623	1.228504
O	-1.691613	2.555148	-1.155522
N	-0.614061	1.663599	0.624994
N	-3.889545	0.794667	-0.665710
N	-4.632903	-0.283487	-0.486977
C	5.166825	-1.113063	-0.352586
C	3.983899	-0.168446	-0.167067
C	5.084998	-1.895909	-1.663551
C	5.192112	-2.121272	0.803570
C	6.470902	-0.304831	-0.354661
C	3.890053	0.610550	0.984721
C	2.959129	-0.043557	-1.102483
C	1.794491	1.567661	0.267222
C	2.816390	1.459102	1.200711
C	1.884421	0.805506	-0.890260
C	0.596540	2.447487	0.513686
C	-2.651797	0.665884	-0.131595
C	-3.896778	-1.159674	0.168468
C	-1.615730	1.717362	-0.276471
C	-2.638047	-0.602528	0.420313
C	-4.389667	-2.515872	0.545745
C	-4.464336	1.919235	-1.373024
C	-5.774289	-2.834637	0.003120
H	5.944410	-2.562429	-1.749257
H	4.188368	-2.515802	-1.716153
H	5.096670	-1.240255	-2.535763
H	6.028287	-2.814285	0.690004
H	5.303033	-1.632617	1.771997
H	4.272599	-2.707468	0.833982
H	6.483461	0.418503	-1.170998
H	6.613325	0.245579	0.575776
H	7.331047	-0.965960	-0.478111
H	4.663286	0.553711	1.741153
H	2.982633	-0.617301	-2.018510
H	2.774016	2.041421	2.114159
H	1.104845	0.872228	-1.640397
H	0.740442	3.030179	1.427275
H	0.457189	3.160416	-0.297934
H	-0.604367	0.917135	1.300083
H	-3.670770	-3.260855	0.193489
H	-4.386661	-2.604667	1.636084
H	-5.516364	1.690658	-1.510572
H	-4.363432	2.835857	-0.797853
H	-3.987415	2.062159	-2.338643
H	-6.072720	-3.839754	0.298582
H	-5.796616	-2.782112	-1.084538
H	-6.520606	-2.136493	0.378691

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	1.712404
O2	C19	1.216706
N3	H39	1.006503
N3	C19	1.348655
N3	C16	1.446522
N4	C17	1.354210
N4	C22	1.447526
N4	N5	1.321720
N5	C18	1.318784
C6	C10	1.534229
C6	C9	1.534217
C6	C8	1.529108
C6	C7	1.525134
C7	C12	1.393109
C7	C11	1.393649
C8	H26	1.091225
C8	H24	1.090955
C8	H25	1.091320
C9	H28	1.090384
C9	H27	1.091949
C9	H29	1.090896
C10	H30	1.090768
C10	H31	1.090389
C10	H32	1.091870
C11	H33	1.083194
C11	C14	1.385440
C12	C15	1.385981
C12	H34	1.081129
C13	C14	1.388331
C13	C15	1.388788
C13	C16	1.506627
C14	H35	1.084102
C15	H36	1.083926
C16	H37	1.093107
C16	H38	1.089226
C17	C19	1.483250
C17	C20	1.383351
C18	C20	1.399372
C18	C21	1.491493
C21	H41	1.093953
C21	H40	1.093571
C21	C23	1.520931
C22	H43	1.086830
C22	H42	1.085325
C22	H44	1.086417
C23	H45	1.089320
C23	H46	1.089154
C23	H47	1.088783

Total SCF energy

	Value	Units
Total Energy	-1400.16209926	Eh
Nuclear Repulsion	2036.56505674	Eh
Electronic Energy	-3436.72715600	Eh
One Electron Energy	-5957.41334263	Eh
Two Electron Energy	2520.68618663	Eh
Potential Energy	-2795.45117824	Eh
Kinetic Energy	1395.28907898	Eh
Virial Ratio	2.00349248
Dispersion correction	-0.021964177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.83516	-23.26358	0.57158
y	-8.58408	8.28004	-0.30404
z	-5.54694	6.12170	0.57476
μ [Debye]			2.20051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16209926	Eh
Final Single Point Energy	-1400.18406344
Nuclear Repulsion	2036.56505674	Eh
Dispersion correction	-0.021964177	Eh

Report data

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