Tebufenpyrad_CONF44_gas

Title:	Tebufenpyrad_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345519
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_CONF44_gas
Cl	-2.136967	-1.750213	-1.239072
O	-1.238918	2.539985	0.408627
N	-0.653943	1.108792	-1.238618
N	-3.674239	1.143032	0.791621
N	-4.634631	0.246486	0.927363
C	5.281574	-0.814459	0.737914
C	4.069573	-0.145299	0.099196
C	6.172080	0.255525	1.382938
C	6.122612	-1.583659	-0.280057
C	4.806925	-1.803200	1.811084
C	3.189764	0.600073	0.889475
C	3.782651	-0.232793	-1.257084
C	1.799753	1.126213	-1.007990
C	2.079624	1.223720	0.353359
C	2.666027	0.391983	-1.800495
C	0.577336	1.784207	-1.592337
C	-2.641175	0.688783	0.040394
C	-4.255430	-0.834593	0.272261
C	-1.449157	1.527436	-0.234875
C	-3.004426	-0.601690	-0.307357
C	-5.078171	-2.076356	0.238077
C	-3.856939	2.434181	1.423111
C	-4.588677	-3.130074	1.229512
H	5.646489	0.815494	2.157020
H	7.046572	-0.203501	1.848671
H	6.525089	0.972865	0.640777
H	6.522578	-0.931754	-1.058613
H	6.973076	-2.049702	0.219759
H	5.554482	-2.380738	-0.762678
H	4.238576	-1.310574	2.600438
H	4.168356	-2.574945	1.379160
H	5.659677	-2.297041	2.281509
H	3.375087	0.703228	1.951775
H	4.428935	-0.791764	-1.919486
H	1.422827	1.798304	0.995294
H	2.477189	0.303123	-2.864593
H	0.499292	2.817656	-1.258175
H	0.650950	1.806317	-2.681645
H	-0.833480	0.220236	-1.674996
H	-6.112122	-1.809221	0.459841
H	-5.069306	-2.490404	-0.772751
H	-3.133245	2.590026	2.218034
H	-3.759604	3.241796	0.703104
H	-4.861432	2.430514	1.834172
H	-3.562465	-3.429516	1.017295
H	-5.211051	-4.023737	1.184118
H	-4.621518	-2.748714	2.249564

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	1.714550
O2	C19	1.218011
N3	C16	1.448223
N3	C19	1.347267
N3	H39	1.006077
N4	N5	1.320823
N4	C22	1.448870
N4	C17	1.355694
N5	C18	1.319729
C6	C10	1.534469
C6	C9	1.528162
C6	C8	1.534250
C6	C7	1.524691
C7	C11	1.397921
C7	C12	1.389055
C8	H25	1.091947
C8	H26	1.090869
C8	H24	1.090419
C9	H28	1.091009
C9	H29	1.091343
C9	H27	1.091376
C10	H32	1.091954
C10	H30	1.090312
C10	H31	1.090834
C11	H33	1.083267
C11	C14	1.381581
C12	H34	1.081160
C12	C15	1.390140
C13	C14	1.393236
C13	C15	1.384770
C13	C16	1.506227
C14	H35	1.083333
C15	H36	1.084371
C16	H38	1.092016
C16	H37	1.088932
C17	C19	1.483246
C17	C20	1.384992
C18	C20	1.398289
C18	C21	1.489982
C21	H41	1.092377
C21	H40	1.090686
C21	C23	1.527373
C22	H43	1.086336
C22	H44	1.085353
C22	H42	1.086243
C23	H47	1.089505
C23	H45	1.089868
C23	H46	1.089974

Total SCF energy

	Value	Units
Total Energy	-1400.16321428	Eh
Nuclear Repulsion	2029.19782304	Eh
Electronic Energy	-3429.36103732	Eh
One Electron Energy	-5942.68822259	Eh
Two Electron Energy	2513.32718528	Eh
Potential Energy	-2795.44654819	Eh
Kinetic Energy	1395.28333391	Eh
Virial Ratio	2.00349741
Dispersion correction	-0.021850866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.38615	-28.95789	0.42826
y	-5.72067	5.29789	-0.42278
z	11.49080	-11.92269	-0.43189
μ [Debye]			1.88278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16321428	Eh
Final Single Point Energy	-1400.18506514
Nuclear Repulsion	2029.19782304	Eh
Dispersion correction	-0.021850866	Eh

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