tebuconazole_CONF27_water

Title:	tebuconazole_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433591
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF27_water
Cl	3.678584	4.103482	0.718951
O	-0.727992	-0.430971	1.172485
N	-1.440539	-3.045022	0.036548
N	-0.447220	-3.278791	0.902694
N	-0.341342	-4.722254	-0.805555
C	-1.617661	-0.568805	0.084442
C	-2.649042	0.597323	0.219973
C	-0.879453	-0.515560	-1.284113
C	-2.342750	-1.927211	0.210979
C	-3.445394	0.488739	1.526418
C	-1.913688	1.942870	0.238228
C	-3.644396	0.601532	-0.943789
C	0.640709	-0.715685	-1.257986
C	1.409382	0.475771	-0.751413
C	-1.356287	-3.905282	-0.975304
C	1.374645	1.679166	-1.452492
C	2.178660	0.419662	0.405705
C	0.181485	-4.289338	0.353355
C	2.065293	2.797370	-1.012125
C	2.881943	1.524560	0.863796
C	2.812627	2.710170	0.151353
H	-1.071171	0.434746	-1.783096
H	-1.305826	-1.262305	-1.958902
H	-2.811305	-2.030336	1.188456
H	-3.120076	-2.033893	-0.542558
H	-4.090113	1.363031	1.633728
H	-2.797159	0.452812	2.401596
H	-4.099825	-0.383788	1.554476
H	-2.637970	2.752092	0.351102
H	-1.360745	2.137376	-0.680836
H	-1.208193	2.015526	1.064902
H	-3.161733	0.713247	-1.915258
H	-4.256293	-0.301449	-0.979864
H	-4.332778	1.441540	-0.833845
H	0.949368	-0.906674	-2.289098
H	0.928645	-1.609825	-0.701381
H	-0.263575	-1.267821	1.311193
H	-2.055427	-3.914459	-1.796303
H	0.797258	1.754458	-2.366660
H	2.239168	-0.502982	0.969659
H	1.049011	-4.733562	0.814943
H	2.020564	3.721783	-1.571978
H	3.471093	1.458618	1.768548

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	1.735905
O2	H37	0.967079
O2	C6	1.412213
N3	C9	1.447036
N3	C15	1.330786
N3	N4	1.338484
N4	C18	1.310820
N5	C18	1.343070
N5	C15	1.313915
C6	C9	1.545002
C6	C7	1.562680
C6	C8	1.555869
C7	C11	1.533485
C7	C12	1.531368
C7	C10	1.533873
C8	H22	1.090331
C8	C13	1.533501
C8	H23	1.093052
C9	H24	1.088871
C9	H25	1.087858
C10	H27	1.089695
C10	H26	1.091588
C10	H28	1.091041
C11	H29	1.091863
C11	H31	1.089216
C11	H30	1.090072
C12	H32	1.090503
C12	H34	1.091591
C12	H33	1.091373
C13	H35	1.093133
C13	H36	1.091880
C13	C14	1.505670
C14	C16	1.393154
C14	C17	1.390633
C15	H38	1.078388
C16	H39	1.083858
C16	C19	1.386109
C17	C20	1.387535
C17	H40	1.083041
C18	H41	1.078425
C19	C21	1.385566
C19	H42	1.081654
C20	C21	1.384937
C20	H43	1.081676

Solvation input


CPCM Dielectric	-0.02983038Eh
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	-1322.72656179	Eh
Nuclear Repulsion	1885.94072909	Eh
Electronic Energy	-3208.66729088	Eh
One Electron Energy	-5553.73138545	Eh
Two Electron Energy	2345.06409457	Eh
Potential Energy	-2640.92546552	Eh
Kinetic Energy	1318.19890374	Eh
Virial Ratio	2.00343473
Dispersion correction	-0.025663567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.93595	28.81842	-2.11753
y	-6.16770	5.56860	-0.59911
z	-4.92597	3.72099	-1.20497
μ [Debye]			6.37723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72656179	Eh
Final Single Point Energy	-1322.75222536
CPCM Dielectric	-0.02983038	Eh
Nuclear Repulsion	1885.94072909	Eh
Dispersion correction	-0.025663567	Eh

Report data

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