tebuconazole_CONF117_water

Title:	tebuconazole_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206423
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_CONF117_water
Cl	4.983044	3.762724	-0.055180
O	-1.815765	-1.040237	1.525627
N	-1.520832	-2.774949	-0.575733
N	-1.971029	-3.591654	0.382684
N	-0.198179	-4.500231	-0.641423
C	-2.052609	-0.445365	0.266559
C	-3.379750	0.392327	0.311075
C	-0.838567	0.458230	0.017028
C	-2.184716	-1.520946	-0.853907
C	-3.226920	1.600232	1.240467
C	-3.769752	0.906020	-1.079235
C	-4.529881	-0.462180	0.859344
C	0.501430	-0.258289	-0.174618
C	1.637286	0.725301	-0.151038
C	-0.470441	-3.331933	-1.173900
C	2.137561	1.202179	1.058836
C	2.191493	1.215114	-1.329560
C	-1.144636	-4.603496	0.307624
C	3.162192	2.134731	1.098977
C	3.218586	2.148669	-1.311884
C	3.695445	2.600835	-0.092952
H	-0.740524	1.133535	0.869735
H	-1.021126	1.090354	-0.854792
H	-3.227993	-1.765614	-1.043182
H	-1.786474	-1.143429	-1.794599
H	-2.863783	1.313373	2.228283
H	-4.196204	2.082938	1.379170
H	-2.552460	2.356735	0.837927
H	-2.988095	1.516895	-1.533360
H	-4.659072	1.534194	-1.001219
H	-4.014203	0.105311	-1.778771
H	-4.704927	-1.378141	0.291490
H	-4.375158	-0.741404	1.902548
H	-5.459402	0.108381	0.821214
H	0.522083	-0.784430	-1.129671
H	0.649421	-1.003953	0.609095
H	-2.371489	-1.821606	1.632585
H	0.051151	-2.872579	-1.998137
H	1.726058	0.837108	1.992334
H	1.821994	0.862277	-2.284802
H	-1.233711	-5.454599	0.964118
H	3.540787	2.487837	2.048527
H	3.638660	2.513549	-2.239237

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	1.734740
O2	C6	1.412523
O2	H37	0.964783
N3	C9	1.445907
N3	N4	1.337254
N3	C15	1.330923
N4	C18	1.308581
N5	C18	1.344297
N5	C15	1.312470
C6	C7	1.570036
C6	C9	1.558772
C6	C8	1.533834
C7	C12	1.534139
C7	C11	1.532626
C7	C10	1.531718
C8	C13	1.531574
C8	H23	1.092236
C8	H22	1.092135
C9	H25	1.089044
C9	H24	1.088170
C10	H27	1.091675
C10	H26	1.090842
C10	H28	1.090519
C11	H30	1.091595
C11	H29	1.091048
C11	H31	1.090982
C12	H32	1.091826
C12	H34	1.091331
C12	H33	1.090954
C13	C14	1.502722
C13	H36	1.091843
C13	H35	1.090586
C14	C16	1.393371
C14	C17	1.391394
C15	H38	1.078161
C16	C19	1.386050
C16	H39	1.083527
C17	C20	1.388077
C17	H40	1.083287
C18	H41	1.078562
C19	C21	1.386473
C19	H42	1.081510
C20	C21	1.384790
C20	H43	1.081473

Solvation input


CPCM Dielectric	-0.03129331Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.72850431	Eh
Nuclear Repulsion	1816.45140123	Eh
Electronic Energy	-3139.17990553	Eh
One Electron Energy	-5414.35614384	Eh
Two Electron Energy	2275.17623831	Eh
Potential Energy	-2640.92827123	Eh
Kinetic Energy	1318.19976692	Eh
Virial Ratio	2.00343555
Dispersion correction	-0.022980992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.90762	37.11620	-1.79142
y	-4.12744	4.68296	0.55553
z	0.10512	-1.40898	-1.30386
μ [Debye]			5.80612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72850431	Eh
Final Single Point Energy	-1322.7514853
CPCM Dielectric	-0.03129331	Eh
Nuclear Repulsion	1816.45140123	Eh
Dispersion correction	-0.022980992	Eh

Report data

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