tebuconazole_CONF49_water

Title:	tebuconazole_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206379
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_CONF49_water
Cl	5.338729	2.377346	0.103759
O	-2.624524	-0.829872	1.778368
N	-1.247791	-2.563286	-0.161953
N	-1.086264	-3.082600	1.060513
N	0.607838	-3.693931	-0.268924
C	-2.360140	-0.421296	0.445849
C	-3.551157	0.512035	0.039006
C	-0.977108	0.263401	0.462995
C	-2.336356	-1.659743	-0.474116
C	-3.394332	1.891508	0.685964
C	-3.667172	0.694895	-1.479970
C	-4.885222	-0.079119	0.517761
C	-0.396487	0.808247	-0.844995
C	1.037975	1.211285	-0.647756
C	-0.227233	-2.928491	-0.934618
C	1.374261	2.516922	-0.302852
C	2.062885	0.274100	-0.753024
C	0.037203	-3.747355	0.945235
C	2.691568	2.885367	-0.069648
C	3.385471	0.621035	-0.524863
C	3.687904	1.929717	-0.182741
H	-0.259369	-0.456157	0.871861
H	-1.006085	1.073045	1.195241
H	-3.276009	-2.208220	-0.404367
H	-2.201946	-1.380812	-1.516408
H	-2.565564	2.461656	0.262854
H	-3.243448	1.826994	1.764472
H	-4.299618	2.478767	0.519666
H	-4.416730	1.459105	-1.693513
H	-3.998422	-0.215316	-1.982746
H	-2.742907	1.017865	-1.955947
H	-5.706199	0.523182	0.123229
H	-5.046665	-1.099744	0.165932
H	-4.979640	-0.079793	1.602238
H	-0.966426	1.673224	-1.186314
H	-0.455822	0.064047	-1.643168
H	-2.022697	-1.556519	1.998974
H	-0.143985	-2.640270	-1.970681
H	0.598309	3.267820	-0.215316
H	1.833029	-0.750145	-1.022336
H	0.456145	-4.294813	1.774616
H	2.932871	3.905872	0.194660
H	4.166734	-0.121179	-0.615694

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	1.734266
O2	C6	1.418605
O2	H37	0.968957
N3	C9	1.448727
N3	N4	1.337984
N3	C15	1.331137
N4	C18	1.310483
N5	C18	1.342632
N5	C15	1.313922
C6	C7	1.566892
C6	C8	1.543335
C6	C9	1.542936
C7	C12	1.535708
C7	C11	1.534335
C7	C10	1.531697
C8	C13	1.531279
C8	H22	1.095484
C8	H23	1.092038
C9	H24	1.090248
C9	H25	1.087309
C10	H28	1.091820
C10	H26	1.091305
C10	H27	1.090921
C11	H29	1.091538
C11	H30	1.091327
C11	H31	1.088637
C12	H32	1.091982
C12	H33	1.091569
C12	H34	1.088580
C13	C14	1.503005
C13	H36	1.092902
C13	H35	1.090649
C14	C17	1.392781
C14	C16	1.391666
C15	H38	1.078623
C16	C19	1.387600
C16	H39	1.083334
C17	C20	1.386238
C17	H40	1.083716
C18	H41	1.078469
C19	C21	1.385187
C19	H42	1.081442
C20	C21	1.386060
C20	H43	1.081436

Solvation input


CPCM Dielectric	-0.03057141Eh
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	-1322.73037997	Eh
Nuclear Repulsion	1847.40533390	Eh
Electronic Energy	-3170.13571387	Eh
One Electron Energy	-5476.04198120	Eh
Two Electron Energy	2305.90626732	Eh
Potential Energy	-2640.92654676	Eh
Kinetic Energy	1318.19616679	Eh
Virial Ratio	2.00343971
Dispersion correction	-0.024392051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.94601	40.44522	-1.50079
y	1.23141	-0.82135	0.41006
z	-3.59513	1.97444	-1.62069
μ [Debye]			5.71037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73037997	Eh
Final Single Point Energy	-1322.75477203
CPCM Dielectric	-0.03057141	Eh
Nuclear Repulsion	1847.4053339	Eh
Dispersion correction	-0.024392051	Eh

Report data

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