tebuconazole_CONF60_gas

Title:	tebuconazole_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206538
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_CONF60_gas
Cl	4.920486	2.748133	-1.827522
O	-2.447630	-0.278758	1.782491
N	-1.429003	-2.667330	0.396051
N	-1.021661	-2.661325	1.668862
N	0.259645	-4.038236	0.462038
C	-2.369079	-0.361654	0.382831
C	-3.572532	0.482962	-0.155286
C	-1.005603	0.165321	-0.156982
C	-2.530999	-1.837949	-0.047605
C	-3.729476	0.361398	-1.674785
C	-4.891187	0.040543	0.492811
C	-3.356547	1.959905	0.197179
C	-0.155328	0.937417	0.855475
C	1.120313	1.405723	0.214990
C	-0.649447	-3.493780	-0.309618
C	2.236435	0.576271	0.160733
C	1.208982	2.659374	-0.380725
C	-0.007142	-3.495662	1.662147
C	3.406052	0.978274	-0.463695
C	2.369761	3.080366	-1.010566
C	3.464748	2.232999	-1.048412
H	-1.166330	0.801347	-1.029402
H	-0.392155	-0.658096	-0.533996
H	-3.457450	-2.253230	0.350577
H	-2.560072	-1.924685	-1.133096
H	-4.062927	-0.630576	-1.985143
H	-2.814337	0.592129	-2.221688
H	-4.489698	1.063223	-2.020934
H	-4.863215	0.131433	1.576313
H	-5.159313	-0.988853	0.247815
H	-5.705811	0.667621	0.125743
H	-4.229611	2.542162	-0.103163
H	-3.220203	2.101990	1.268321
H	-2.496484	2.391191	-0.317872
H	0.081310	0.300667	1.709379
H	-0.710389	1.788468	1.252431
H	-1.890842	-0.969822	2.170606
H	-0.778764	-3.666276	-1.367152
H	2.196301	-0.405278	0.619284
H	0.356458	3.327942	-0.348419
H	0.553561	-3.717791	2.556348
H	4.265956	0.323305	-0.492117
H	2.423954	4.060431	-1.464220

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	1.729609
O2	C6	1.404311
O2	H37	0.968615
N3	C9	1.448827
N3	C15	1.337421
N3	N4	1.336417
N4	C18	1.313549
N5	C18	1.343809
N5	C15	1.310852
C6	C7	1.565645
C6	C8	1.558258
C6	C9	1.546267
C7	C11	1.534476
C7	C12	1.533702
C7	C10	1.532412
C8	C13	1.531068
C8	H23	1.093834
C8	H22	1.091549
C9	H24	1.090559
C9	H25	1.089339
C10	H26	1.091570
C10	H28	1.091016
C10	H27	1.090788
C11	H31	1.091594
C11	H30	1.091591
C11	H29	1.087667
C12	H32	1.091544
C12	H34	1.091326
C12	H33	1.089093
C13	C14	1.502262
C13	H35	1.091146
C13	H36	1.090850
C14	C16	1.391640
C14	C17	1.390820
C15	H38	1.079285
C16	C19	1.385468
C16	H39	1.084121
C17	C20	1.386125
C17	H40	1.083893
C18	H41	1.078575
C19	C21	1.385523
C19	H42	1.081308
C20	C21	1.385085
C20	H43	1.081326

Total SCF energy

	Value	Units
Total Energy	-1322.71343713	Eh
Nuclear Repulsion	1833.46497349	Eh
Electronic Energy	-3156.17841062	Eh
One Electron Energy	-5448.32437471	Eh
Two Electron Energy	2292.14596409	Eh
Potential Energy	-2640.89906551	Eh
Kinetic Energy	1318.18562838	Eh
Virial Ratio	2.00343488
Dispersion correction	-0.023514197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.18969	38.92841	-1.26128
y	-1.36903	1.18644	-0.18259
z	2.51713	-3.02365	-0.50652
μ [Debye]			3.48582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71343713	Eh
Final Single Point Energy	-1322.73695133
Nuclear Repulsion	1833.46497349	Eh
Dispersion correction	-0.023514197	Eh

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