tebuconazole_CONF1_water

Title:	tebuconazole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466819
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF1_water
Cl	-4.924425	-0.615543	0.423742
O	1.545698	-0.368164	1.279403
N	0.450316	1.780195	-0.069367
N	-0.140167	2.159758	-1.219246
N	-1.607241	1.975668	0.375216
C	2.221467	0.043934	0.108070
C	3.769941	-0.131938	0.296551
C	1.709956	-0.699731	-1.162259
C	1.885905	1.538233	-0.001962
C	4.111376	-1.625122	0.381164
C	4.556078	0.481216	-0.866157
C	4.255859	0.527404	1.593204
C	0.803112	-1.917046	-0.944661
C	-0.622069	-1.594488	-0.580237
C	-0.431047	1.655602	0.897888
C	-1.460744	-0.991930	-1.516435
C	-1.155390	-1.902512	0.668412
C	-1.397193	2.266523	-0.929841
C	-2.782786	-0.694853	-1.222211
C	-2.474920	-1.611664	0.984986
C	-3.277810	-1.002998	0.034638
H	2.563100	-1.036849	-1.749344
H	1.187377	-0.007065	-1.825743
H	2.262931	2.099474	0.850719
H	2.304089	1.971856	-0.905340
H	5.186825	-1.743518	0.523240
H	3.847217	-2.173681	-0.523667
H	3.630535	-2.120712	1.227442
H	4.443844	1.565123	-0.920477
H	4.277477	0.067226	-1.836017
H	5.620285	0.281199	-0.729049
H	5.319971	0.323064	1.723790
H	4.145780	1.612905	1.585409
H	3.743430	0.143795	2.475186
H	1.232136	-2.609152	-0.216434
H	0.792816	-2.466004	-1.889437
H	1.684958	-1.309491	1.430986
H	-0.247616	1.394553	1.925680
H	-1.080592	-0.751927	-2.502464
H	-0.536502	-2.387522	1.413163
H	-2.175628	2.556102	-1.614804
H	-3.414122	-0.226375	-1.965366
H	-2.866713	-1.859545	1.962282
H	-2.496670	1.955502	0.861338

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.735760
O2	H37	0.963570
O2	C6	1.413686
N3	C15	1.314499
N3	N4	1.347204
N3	C9	1.457397
N4	C18	1.294322
N5	C15	1.326296
N5	H44	1.013807
N5	C18	1.353474
C6	C8	1.558338
C6	C7	1.569786
C6	C9	1.535460
C7	C10	1.534059
C7	C11	1.531620
C7	C12	1.533674
C8	H22	1.089115
C8	C13	1.533483
C8	H23	1.092285
C9	H24	1.088212
C9	H25	1.085817
C10	H28	1.092247
C10	H26	1.091235
C10	H27	1.090604
C11	H30	1.090704
C11	H29	1.091055
C11	H31	1.091486
C12	H32	1.091394
C12	H33	1.091096
C12	H34	1.089785
C13	H35	1.092422
C13	C14	1.505985
C13	H36	1.092732
C14	C17	1.392277
C14	C16	1.393886
C15	H38	1.076174
C16	H39	1.083684
C16	C19	1.386585
C17	C20	1.387794
C17	H40	1.083010
C18	H41	1.076565
C19	C21	1.385522
C19	H42	1.081821
C20	C21	1.385016
C20	H43	1.081690

Solvation input


CPCM Dielectric	-0.10952769Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1323.18290699	Eh
Nuclear Repulsion	1968.66361693	Eh
Electronic Energy	-3291.84652391	Eh
One Electron Energy	-5696.58396857	Eh
Two Electron Energy	2404.73744465	Eh
Potential Energy	-2641.66959075	Eh
Kinetic Energy	1318.48668377	Eh
Virial Ratio	2.00356183

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	44.37650	-43.94449	0.43201
y	-2.42174	4.75134	2.32960
z	-0.87341	1.58802	0.71461
μ [Debye]			6.29028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.18290699	Eh
Dispersion correction	-0.02892305	Eh
Final Single Point Energy	-1323.21183003	Eh
CPCM Dielectric	-0.10952769	Eh
Nuclear Repulsion	1968.66361693	Eh

Report data

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