tebuconazole_CONF60_octanol

Title:	tebuconazole_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206449
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_octanol
Cl	5.076194	2.490093	-1.651234
O	-2.412035	-0.356900	1.780730
N	-1.378567	-2.646548	0.260669
N	-0.968500	-2.708279	1.530834
N	0.333004	-3.982291	0.241002
C	-2.367562	-0.360684	0.370724
C	-3.609248	0.468339	-0.099711
C	-1.028412	0.226046	-0.162548
C	-2.497814	-1.815079	-0.137839
C	-3.822563	0.364652	-1.613412
C	-4.891846	-0.014152	0.590658
C	-3.421863	1.946475	0.259522
C	-0.238466	1.096866	0.819642
C	1.090733	1.474004	0.227798
C	-0.591423	-3.409564	-0.496450
C	2.215185	0.685695	0.458964
C	1.228688	2.584256	-0.601275
C	0.060701	-3.517921	1.471692
C	3.442187	0.988120	-0.111744
C	2.446519	2.904403	-1.183388
C	3.546159	2.099472	-0.932238
H	-1.212070	0.795812	-1.076229
H	-0.363183	-0.582493	-0.478365
H	-3.413805	-2.275880	0.232462
H	-2.522784	-1.846799	-1.225194
H	-4.159092	-0.625692	-1.925674
H	-2.928325	0.608413	-2.189744
H	-4.598808	1.067324	-1.922913
H	-4.862471	0.127674	1.670233
H	-5.112829	-1.065605	0.398178
H	-5.743795	0.556078	0.213702
H	-4.335427	2.499104	0.029152
H	-3.217742	2.091568	1.320744
H	-2.619277	2.418474	-0.309870
H	-0.067558	0.553706	1.749818
H	-0.797554	1.995838	1.082885
H	-1.810866	-1.041690	2.113564
H	-0.725794	-3.515538	-1.561479
H	2.139274	-0.183233	1.102332
H	0.373587	3.219940	-0.798837
H	0.630657	-3.780292	2.349309
H	4.303478	0.364238	0.085719
H	2.533323	3.772864	-1.822487

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	1.735093
O2	C6	1.410712
O2	H37	0.970113
N3	C9	1.450125
N3	N4	1.336145
N3	C15	1.332298
N4	C18	1.310829
N5	C18	1.343274
N5	C15	1.313932
C6	C7	1.565367
C6	C8	1.556263
C6	C9	1.546243
C7	C11	1.534426
C7	C12	1.532660
C7	C10	1.532170
C8	C13	1.532005
C8	H23	1.093620
C8	H22	1.092326
C9	H24	1.090183
C9	H25	1.088104
C10	H28	1.091831
C10	H26	1.091577
C10	H27	1.091439
C11	H31	1.092280
C11	H30	1.091529
C11	H29	1.089247
C12	H32	1.092277
C12	H34	1.091391
C12	H33	1.090371
C13	C14	1.503091
C13	H36	1.090884
C13	H35	1.090624
C14	C16	1.392574
C14	C17	1.392499
C15	H38	1.078690
C16	C19	1.386615
C16	H39	1.083845
C17	C20	1.387250
C17	H40	1.083662
C18	H41	1.078842
C19	C21	1.385324
C19	H42	1.081685
C20	C21	1.385712
C20	H43	1.081761

Solvation input


CPCM Dielectric	-0.02500715Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.73947048	Eh
Nuclear Repulsion	1833.23318339	Eh
Electronic Energy	-3155.97265386	Eh
One Electron Energy	-5448.01315175	Eh
Two Electron Energy	2292.04049788	Eh
Potential Energy	-2640.91093187	Eh
Kinetic Energy	1318.17146139	Eh
Virial Ratio	2.00346541
Dispersion correction	-0.023384512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.29390	39.60256	-1.69134
y	-0.17719	0.07477	-0.10242
z	2.37041	-3.34833	-0.97793
μ [Debye]			4.97276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73947048	Eh
Final Single Point Energy	-1322.76285499
CPCM Dielectric	-0.02500715	Eh
Nuclear Repulsion	1833.23318339	Eh
Dispersion correction	-0.023384512	Eh

Report data

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