Tebufenpyrad_CONF21_gas

Title:	Tebufenpyrad_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345524
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_CONF21_gas
Cl	-1.836421	-1.254846	1.660418
O	-1.286994	2.328349	-1.247595
N	-0.637760	1.619604	0.800511
N	-3.704954	0.848688	-0.971883
N	-4.597564	-0.108327	-0.789402
C	5.145226	-1.073644	-0.517980
C	3.988359	-0.157780	-0.134591
C	6.036118	-1.414885	0.676196
C	6.008557	-0.382157	-1.581094
C	4.582682	-2.383610	-1.084627
C	3.062003	0.233278	-1.105662
C	3.794048	0.320548	1.154773
C	1.798450	1.514595	0.497139
C	1.990536	1.049982	-0.802597
C	2.715852	1.142084	1.464784
C	0.603217	2.366217	0.836790
C	-2.603077	0.684883	-0.201747
C	-4.099564	-0.938879	0.107123
C	-1.451079	1.615163	-0.274360
C	-2.843544	-0.475461	0.512959
C	-4.809905	-2.177278	0.530666
C	-4.013889	1.903785	-1.914484
C	-4.242752	-3.428944	-0.136125
H	6.841533	-2.078515	0.358225
H	6.500419	-0.527378	1.109532
H	5.484322	-1.930014	1.464305
H	5.440629	-0.147777	-2.481930
H	6.424075	0.552535	-1.202033
H	6.840863	-1.024175	-1.877091
H	3.977160	-2.218382	-1.976056
H	5.393090	-3.061086	-1.361278
H	3.955619	-2.891905	-0.350775
H	3.176334	-0.106402	-2.127908
H	4.481341	0.057275	1.946716
H	1.294584	1.334073	-1.582439
H	2.596463	1.493423	2.483679
H	0.716041	2.791841	1.835932
H	0.510780	3.200936	0.143576
H	-0.783885	0.940723	1.528801
H	-4.748850	-2.279243	1.616699
H	-5.866586	-2.069376	0.282898
H	-5.050140	1.761611	-2.204086
H	-3.894351	2.883252	-1.459567
H	-3.374138	1.848117	-2.790756
H	-4.324783	-3.362525	-1.220512
H	-4.782077	-4.318828	0.188463
H	-3.190845	-3.569415	0.111342

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	1.714176
O2	C19	1.217680
N3	C16	1.448714
N3	C19	1.347908
N3	H39	1.006299
N4	C17	1.354280
N4	C22	1.448160
N4	N5	1.321336
N5	C18	1.319688
C6	C7	1.524511
C6	C8	1.528460
C6	C10	1.534130
C6	C9	1.534179
C7	C12	1.388889
C7	C11	1.397870
C8	H25	1.091341
C8	H24	1.090965
C8	H26	1.091308
C9	H29	1.092032
C9	H28	1.090867
C9	H27	1.090404
C10	H31	1.091911
C10	H30	1.090231
C10	H32	1.090922
C11	C14	1.380904
C11	H33	1.083255
C12	C15	1.390516
C12	H34	1.081137
C13	C14	1.393584
C13	C15	1.384459
C13	C16	1.506388
C14	H35	1.083148
C15	H36	1.084361
C16	H37	1.091865
C16	H38	1.088966
C17	C19	1.482496
C17	C20	1.383845
C18	C20	1.398944
C18	C21	1.489163
C21	H40	1.092516
C21	H41	1.090691
C21	C23	1.527397
C22	H43	1.086552
C22	H42	1.085311
C22	H44	1.086385
C23	H46	1.090010
C23	H47	1.089716
C23	H45	1.089512

Total SCF energy

	Value	Units
Total Energy	-1400.16285895	Eh
Nuclear Repulsion	2041.12769910	Eh
Electronic Energy	-3441.29055804	Eh
One Electron Energy	-5966.55587162	Eh
Two Electron Energy	2525.26531357	Eh
Potential Energy	-2795.45400303	Eh
Kinetic Energy	1395.29114409	Eh
Virial Ratio	2.00349154
Dispersion correction	-0.022089764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.98781	-27.55848	0.42933
y	-9.80631	9.59055	-0.21577
z	-8.97605	9.55707	0.58102
μ [Debye]			1.91643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16285895	Eh
Final Single Point Energy	-1400.18494871
Nuclear Repulsion	2041.1276991	Eh
Dispersion correction	-0.022089764	Eh

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