Tebufenpyrad_CONF60_gas

Title:	Tebufenpyrad_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345518
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_CONF60_gas
Cl	-2.032309	-1.792427	1.218526
O	-1.195554	2.501384	-0.468936
N	-0.661040	1.109738	1.228276
N	-3.476411	0.944018	-1.080854
N	-4.367100	-0.009142	-1.288131
C	5.274556	-0.668908	-0.754052
C	4.060571	-0.021611	-0.097609
C	4.815199	-1.516183	-1.947792
C	6.036823	-1.577355	0.209697
C	6.229810	0.428695	-1.241593
C	3.725687	-0.215753	1.236577
C	3.230662	0.815633	-0.848119
C	1.784913	1.210662	1.039069
C	2.606681	0.391235	1.794998
C	2.117680	1.420782	-0.297455
C	0.538213	1.819987	1.624753
C	-2.514134	0.573682	-0.200468
C	-4.011523	-1.043480	-0.550008
C	-1.398394	1.479916	0.162743
C	-2.849055	-0.721720	0.157104
C	-4.805979	-2.302497	-0.500795
C	-3.648485	2.196986	-1.788529
C	-5.675929	-2.392127	0.751547
H	4.115916	-2.292279	-1.633870
H	4.319769	-0.915953	-2.711448
H	5.669637	-2.004501	-2.420841
H	5.415000	-2.393795	0.581285
H	6.889969	-2.026341	-0.301026
H	6.426843	-1.028854	1.068720
H	6.575419	1.045810	-0.411083
H	7.106502	-0.009794	-1.722742
H	5.754712	1.089770	-1.966934
H	4.334222	-0.847734	1.868469
H	3.456875	1.004370	-1.890489
H	2.378460	0.216471	2.840680
H	1.495663	2.062057	-0.909594
H	0.590253	1.811428	2.715268
H	0.431818	2.859311	1.318502
H	-0.815479	0.207217	1.644993
H	-5.431077	-2.350690	-1.393235
H	-4.131113	-3.160575	-0.541865
H	-4.584984	2.110851	-2.330265
H	-3.700447	3.034495	-1.098547
H	-2.833505	2.371587	-2.484858
H	-6.378292	-1.560284	0.796057
H	-5.071453	-2.368123	1.658030
H	-6.250556	-3.318359	0.759809

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	1.714673
O2	C19	1.218014
N3	H39	1.006006
N3	C16	1.449088
N3	C19	1.347621
N4	C22	1.449256
N4	C17	1.355804
N4	N5	1.320911
N5	C18	1.319513
C6	C7	1.524359
C6	C8	1.534242
C6	C9	1.528116
C6	C10	1.534581
C7	C12	1.397495
C7	C11	1.389205
C8	H26	1.091922
C8	H25	1.090366
C8	H24	1.090811
C9	H28	1.091002
C9	H27	1.091474
C9	H29	1.091279
C10	H32	1.090348
C10	H31	1.091955
C10	H30	1.090882
C11	H33	1.081204
C11	C14	1.390123
C12	C15	1.381363
C12	H34	1.083203
C13	C15	1.393263
C13	C14	1.384988
C13	C16	1.506175
C14	H35	1.084471
C15	H36	1.082983
C16	H37	1.091790
C16	H38	1.088717
C17	C19	1.482585
C17	C20	1.384953
C18	C20	1.398166
C18	C21	1.489532
C21	H40	1.090651
C21	H41	1.092442
C21	C23	1.527484
C22	H44	1.086072
C22	H43	1.086369
C22	H42	1.085324
C23	H46	1.089807
C23	H45	1.089614
C23	H47	1.090032

Total SCF energy

	Value	Units
Total Energy	-1400.16309695	Eh
Nuclear Repulsion	2034.97693693	Eh
Electronic Energy	-3435.14003388	Eh
One Electron Energy	-5954.25654686	Eh
Two Electron Energy	2519.11651297	Eh
Potential Energy	-2795.45576079	Eh
Kinetic Energy	1395.29266384	Eh
Virial Ratio	2.00349062
Dispersion correction	-0.021968165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.70463	-26.31175	0.39288
y	-3.42794	3.00970	-0.41824
z	-7.68650	8.12484	0.43834
μ [Debye]			1.83543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16309695	Eh
Final Single Point Energy	-1400.18506512
Nuclear Repulsion	2034.97693693	Eh
Dispersion correction	-0.021968165	Eh

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