tebuconazole_CONF86_water

Title:	tebuconazole_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466806
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_CONF86_water
Cl	-5.301588	2.503133	0.763422
O	2.603991	-0.545145	-1.553402
N	1.503181	-2.413101	0.304682
N	1.465327	-3.143507	-0.813566
N	-0.287209	-3.671381	0.362405
C	2.401433	-0.142284	-0.211030
C	3.524867	0.859333	0.231881
C	0.993975	0.468657	0.004009
C	2.547489	-1.441282	0.593843
C	3.583862	2.032805	-0.753924
C	3.259083	1.415239	1.634277
C	4.904815	0.190299	0.231978
C	-0.080403	0.101259	-1.027586
C	-1.400535	0.686707	-0.613569
C	0.425621	-2.749704	0.994397
C	-2.317370	-0.062000	0.118300
C	-1.716207	2.010216	-0.909450
C	0.378565	-3.890438	-0.759213
C	-3.519193	0.485289	0.543571
C	-2.910809	2.577232	-0.491882
C	-3.803521	1.805622	0.235197
H	1.061823	1.557527	0.004291
H	0.639781	0.208525	1.005848
H	3.497803	-1.934124	0.394152
H	2.485536	-1.257027	1.663352
H	2.623830	2.534870	-0.883851
H	3.943116	1.732059	-1.739762
H	4.285556	2.780670	-0.381685
H	3.180954	0.632638	2.390706
H	2.352935	2.019090	1.684341
H	4.088886	2.059356	1.930566
H	5.029023	-0.523201	1.048381
H	5.115504	-0.325586	-0.705841
H	5.676621	0.950805	0.361795
H	-0.194890	-0.975325	-1.153856
H	0.194702	0.499230	-2.006335
H	2.424406	0.196984	-2.141528
H	0.200317	-2.316104	1.955863
H	-2.095927	-1.094290	0.361884
H	-1.019338	2.613284	-1.479319
H	0.108785	-4.579382	-1.542861
H	-4.222067	-0.113990	1.106459
H	-3.140081	3.606315	-0.733595
H	2.171204	-3.051851	-1.538235

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	1.734863
O2	H37	0.963794
O2	C6	1.416082
N3	N4	1.336190
N3	C9	1.455550
N3	C15	1.322930
N4	H44	1.015780
N4	C18	1.319815
N5	C15	1.325530
N5	C18	1.322599
C6	C9	1.535105
C6	C7	1.568920
C6	C8	1.549332
C7	C10	1.533730
C7	C11	1.531792
C7	C12	1.533578
C8	H22	1.090982
C8	C13	1.534098
C8	H23	1.093985
C9	H24	1.088975
C9	H25	1.087032
C10	H28	1.090980
C10	H27	1.091507
C10	H26	1.091152
C11	H31	1.091443
C11	H30	1.090067
C11	H29	1.091216
C12	H33	1.090886
C12	H32	1.091340
C12	H34	1.091287
C13	H35	1.089993
C13	C14	1.502301
C13	H36	1.091794
C14	C17	1.392433
C14	C16	1.391683
C15	H38	1.078512
C16	H39	1.083509
C16	C19	1.387357
C17	C20	1.386703
C17	H40	1.083544
C18	H41	1.077743
C19	C21	1.385358
C19	H42	1.081670
C20	C21	1.385987
C20	H43	1.081667

Solvation input


CPCM Dielectric	-0.12312179Eh
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	-1323.17722623	Eh
Nuclear Repulsion	1866.39278703	Eh
Electronic Energy	-3189.57001326	Eh
One Electron Energy	-5492.02737010	Eh
Two Electron Energy	2302.45735684	Eh
Potential Energy	-2641.65143097	Eh
Kinetic Energy	1318.47420475	Eh
Virial Ratio	2.00356702

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	42.85484	-38.19011	4.66473
y	0.93845	-4.86075	-3.92230
z	-1.26591	0.49339	-0.77252
μ [Debye]			15.61520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.17722623	Eh
Dispersion correction	-0.02503797	Eh
Final Single Point Energy	-1323.2022642	Eh
CPCM Dielectric	-0.12312179	Eh
Nuclear Repulsion	1866.39278703	Eh

Report data

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