tebuconazole_CONF89_water

Title:	tebuconazole_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466809
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_CONF89_water
Cl	-5.129912	3.245269	0.434793
O	2.375508	-0.489088	-1.508484
N	1.604640	-2.653683	0.078382
N	1.505481	-2.999394	-1.207598
N	0.249789	-4.366422	-0.070886
C	2.250071	-0.221954	-0.118210
C	3.407253	0.748218	0.334553
C	0.871894	0.390741	0.184112
C	2.455732	-1.579070	0.577479
C	4.779791	0.212455	-0.095362
C	3.234738	2.124998	-0.320810
C	3.428487	0.939864	1.854093
C	-0.379158	-0.391926	-0.239364
C	-1.593263	0.482057	-0.091491
C	0.841045	-3.504449	0.742909
C	-1.982712	1.346596	-1.111197
C	-2.325505	0.487444	1.092135
C	0.673298	-4.020274	-1.275667
C	-3.068350	2.196158	-0.960615
C	-3.415119	1.329134	1.263359
C	-3.774152	2.181694	0.232295
H	0.827245	1.359399	-0.318993
H	0.799875	0.601870	1.252252
H	3.482873	-1.923891	0.474296
H	2.230090	-1.510493	1.638309
H	4.845373	0.044688	-1.169978
H	5.059249	-0.713255	0.409298
H	5.544729	0.945756	0.164328
H	3.149209	2.065098	-1.407450
H	4.112007	2.736397	-0.104098
H	2.369928	2.669983	0.056677
H	4.224680	1.637676	2.119171
H	2.497837	1.357249	2.239159
H	3.630642	0.013327	2.393903
H	-0.520701	-1.275958	0.381700
H	-0.298224	-0.722350	-1.277127
H	1.927199	0.201082	-2.010689
H	0.740678	-3.466669	1.815842
H	-1.431413	1.359896	-2.043855
H	-2.044441	-0.179076	1.898735
H	0.401795	-4.482034	-2.210973
H	-3.357809	2.859042	-1.764864
H	-3.973467	1.316405	2.189610
H	1.933944	-2.414270	-1.923906

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	1.735017
O2	H37	0.964119
O2	C6	1.421252
N3	N4	1.335325
N3	C9	1.458852
N3	C15	1.322300
N4	H44	1.019337
N4	C18	1.318847
N5	C15	1.324705
N5	C18	1.323131
C6	C9	1.538845
C6	C7	1.576483
C6	C8	1.538235
C7	C12	1.531725
C7	C11	1.534531
C7	C10	1.534839
C8	C13	1.535262
C8	H22	1.092431
C8	H23	1.091185
C9	H24	1.088378
C9	H25	1.086728
C10	H28	1.091008
C10	H27	1.090742
C10	H26	1.089608
C11	H30	1.091042
C11	H31	1.089680
C11	H29	1.091645
C12	H32	1.091390
C12	H33	1.090227
C12	H34	1.091207
C13	H36	1.092100
C13	C14	1.503251
C13	H35	1.089618
C14	C17	1.391825
C14	C16	1.392443
C15	H38	1.078279
C16	H39	1.083494
C16	C19	1.386737
C17	C20	1.387450
C17	H40	1.083443
C18	H41	1.077837
C19	C21	1.386146
C19	H42	1.081674
C20	C21	1.385228
C20	H43	1.081599

Solvation input


CPCM Dielectric	-0.12130917Eh
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	-1323.17564696	Eh
Nuclear Repulsion	1850.56632269	Eh
Electronic Energy	-3173.74196965	Eh
One Electron Energy	-5460.16666070	Eh
Two Electron Energy	2286.42469105	Eh
Potential Energy	-2641.66640836	Eh
Kinetic Energy	1318.49076140	Eh
Virial Ratio	2.00355322

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	40.55702	-36.31504	4.24197
y	-2.22793	-1.64035	-3.86829
z	1.87550	-2.78206	-0.90656
μ [Debye]			14.77304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17564696	Eh
Dispersion correction	-0.02415398	Eh
Final Single Point Energy	-1323.19980094	Eh
CPCM Dielectric	-0.12130917	Eh
Nuclear Repulsion	1850.56632269	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License