tebuconazole_CONF23_gas

Title:	tebuconazole_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206565
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF23_gas
Cl	3.979452	3.711222	1.114482
O	-0.685472	-0.477715	1.107127
N	-1.374106	-2.924341	-0.398922
N	-0.283408	-3.222110	0.314554
N	-0.344246	-4.455949	-1.550354
C	-1.667255	-0.501561	0.105445
C	-2.748548	0.543944	0.539475
C	-1.087517	-0.151744	-1.294042
C	-2.300097	-1.910413	0.055201
C	-3.446127	0.109577	1.835606
C	-2.072981	1.894457	0.811058
C	-3.818631	0.736522	-0.540908
C	0.413805	-0.381671	-1.503798
C	1.300671	0.635615	-0.835268
C	-1.391645	-3.668990	-1.509467
C	2.228539	0.268787	0.131575
C	1.233907	1.978101	-1.194402
C	0.304511	-4.144026	-0.415094
C	3.056772	1.202496	0.732979
C	2.048126	2.929467	-0.601907
C	2.957009	2.533737	0.365408
H	-1.287519	0.895029	-1.524960
H	-1.631889	-0.709943	-2.062240
H	-2.650398	-2.205580	1.043872
H	-3.151447	-1.935874	-0.623795
H	-4.061218	0.927454	2.213821
H	-2.726826	-0.146529	2.613019
H	-4.117217	-0.739959	1.692140
H	-2.832258	2.634478	1.070965
H	-1.530424	2.281740	-0.052195
H	-1.366769	1.834536	1.636624
H	-4.373680	-0.178333	-0.758805
H	-4.551743	1.469731	-0.201228
H	-3.410903	1.109140	-1.480851
H	0.595365	-0.337768	-2.581647
H	0.717558	-1.385187	-1.204106
H	-0.190424	-1.307767	1.100290
H	-2.179276	-3.612648	-2.245194
H	2.310800	-0.770574	0.426134
H	0.534961	2.297733	-1.959307
H	1.230186	-4.606577	-0.111061
H	3.770608	0.898014	1.485815
H	1.980034	3.968597	-0.893111

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	C21	1.730021
O2	C6	1.402795
O2	H37	0.966491
N3	C9	1.446284
N3	C15	1.337206
N3	N4	1.336913
N4	C18	1.314520
N5	C18	1.344246
N5	C15	1.310733
C6	C7	1.565458
C6	C8	1.554681
C6	C9	1.545276
C7	C10	1.534681
C7	C11	1.534286
C7	C12	1.532772
C8	C13	1.533242
C8	H23	1.094557
C8	H22	1.090439
C9	H24	1.089635
C9	H25	1.089257
C10	H28	1.092088
C10	H26	1.091012
C10	H27	1.089658
C11	H29	1.091643
C11	H30	1.090670
C11	H31	1.088065
C12	H32	1.092025
C12	H33	1.091069
C12	H34	1.090220
C13	C14	1.506099
C13	H35	1.093915
C13	H36	1.090470
C14	C17	1.391296
C14	C16	1.389348
C15	H38	1.079273
C16	C19	1.385449
C16	H39	1.083422
C17	C20	1.385316
C17	H40	1.084329
C18	H41	1.078547
C19	C21	1.384653
C19	H42	1.081218
C20	C21	1.385052
C20	H43	1.081308

Total SCF energy

	Value	Units
Total Energy	-1322.71027181	Eh
Nuclear Repulsion	1884.13404554	Eh
Electronic Energy	-3206.84431734	Eh
One Electron Energy	-5549.86259206	Eh
Two Electron Energy	2343.01827471	Eh
Potential Energy	-2640.89668560	Eh
Kinetic Energy	1318.18641380	Eh
Virial Ratio	2.00343188
Dispersion correction	-0.025457322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.31283	31.78381	-1.52901
y	-4.73567	4.43415	-0.30153
z	-3.25500	2.71334	-0.54165
μ [Debye]			4.19372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71027181	Eh
Final Single Point Energy	-1322.73572913
Nuclear Repulsion	1884.13404554	Eh
Dispersion correction	-0.025457322	Eh

Report data

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