tebuconazole_CONF60_water

Title:	tebuconazole_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466802
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_CONF60_water
Cl	-4.331107	2.978185	-1.524174
O	0.839338	-0.214347	-0.974531
N	1.528900	-2.651675	0.328928
N	0.550610	-3.029116	-0.499793
N	0.467876	-4.336453	1.238964
C	1.747747	-0.176185	0.110929
C	2.825527	0.941514	-0.120723
C	1.033781	0.013681	1.473095
C	2.435650	-1.545695	0.052060
C	3.699454	0.631841	-1.342517
C	2.130248	2.283403	-0.379306
C	3.742008	1.093712	1.096830
C	-0.434683	-0.414375	1.584243
C	-1.407563	0.433013	0.806543
C	1.455018	-3.461390	1.371519
C	-1.496237	1.806691	1.025414
C	-2.251392	-0.133087	-0.145964
C	-0.080576	-4.037413	0.073013
C	-2.388710	2.595360	0.315105
C	-3.153672	0.637448	-0.864878
C	-3.212053	2.000845	-0.628058
H	1.083192	1.062069	1.768711
H	1.603843	-0.516081	2.240705
H	2.867061	-1.735397	-0.929750
H	3.228857	-1.629328	0.791650
H	4.311786	1.503283	-1.580363
H	3.107819	0.401644	-2.229556
H	4.388855	-0.195987	-1.168807
H	1.423605	2.559839	0.404818
H	1.598134	2.300480	-1.332042
H	2.879701	3.074646	-0.425289
H	3.212337	1.447979	1.981080
H	4.248500	0.163561	1.360252
H	4.519858	1.826289	0.874619
H	-0.692129	-0.344537	2.644446
H	-0.590512	-1.460128	1.321055
H	0.272483	0.564561	-0.959494
H	2.141226	-3.391933	2.200638
H	-0.860621	2.279811	1.764532
H	-2.201759	-1.198573	-0.338395
H	-0.923323	-4.526091	-0.388091
H	-2.440160	3.659725	0.500893
H	-3.796625	0.176525	-1.602566
H	0.349654	-2.512246	-1.351964

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	1.735079
O2	H37	0.963456
O2	C6	1.415940
N3	C9	1.456723
N3	C15	1.322155
N3	N4	1.336522
N4	H44	1.016727
N4	C18	1.320290
N5	C18	1.322750
N5	C15	1.325804
C6	C9	1.533699
C6	C7	1.569880
C6	C8	1.549611
C7	C12	1.531515
C7	C11	1.533279
C7	C10	1.533762
C8	H22	1.090389
C8	C13	1.533614
C8	H23	1.093089
C9	H25	1.087734
C9	H24	1.089061
C10	H27	1.090807
C10	H26	1.091298
C10	H28	1.091214
C11	H31	1.090807
C11	H30	1.091395
C11	H29	1.091152
C12	H34	1.091374
C12	H32	1.089933
C12	H33	1.091378
C13	H35	1.093246
C13	H36	1.089564
C13	C14	1.506446
C14	C16	1.393829
C14	C17	1.392762
C15	H38	1.078492
C16	C19	1.386739
C16	H39	1.083580
C17	H40	1.083860
C17	C20	1.387325
C18	H41	1.077797
C19	H42	1.081683
C19	C21	1.385965
C20	C21	1.385043
C20	H43	1.081676

Solvation input


CPCM Dielectric	-0.11938263Eh
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	-1323.17521146	Eh
Nuclear Repulsion	1914.37143361	Eh
Electronic Energy	-3237.54664507	Eh
One Electron Energy	-5587.43701144	Eh
Two Electron Energy	2349.89036637	Eh
Potential Energy	-2641.65283527	Eh
Kinetic Energy	1318.47762382	Eh
Virial Ratio	2.00356289

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	34.95959	-31.58800	3.37158
y	-0.59487	-3.39855	-3.99342
z	6.97227	-6.47747	0.49480
μ [Debye]			13.34379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17521146	Eh
Dispersion correction	-0.02678464	Eh
Final Single Point Energy	-1323.2019961	Eh
CPCM Dielectric	-0.11938263	Eh
Nuclear Repulsion	1914.37143361	Eh

Report data

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