tebuconazole_CONF147_water

Title:	tebuconazole_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206411
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_CONF147_water
Cl	4.893252	3.771581	-0.613063
O	-2.089491	-0.853938	1.666093
N	-1.449012	-2.843781	-0.153474
N	-0.343759	-3.294683	-0.755915
N	-0.878372	-4.616593	0.974096
C	-2.103139	-0.439235	0.314750
C	-3.414960	0.398375	0.127575
C	-0.861757	0.417174	0.014572
C	-2.176109	-1.681162	-0.621252
C	-4.627240	-0.350881	0.697094
C	-3.323553	1.738630	0.865821
C	-3.677927	0.688087	-1.354151
C	0.499488	-0.283419	0.100153
C	1.611041	0.713072	-0.071219
C	-1.754550	-3.645357	0.867663
C	2.117318	1.418584	1.017293
C	2.136347	0.981897	-1.331915
C	-0.040257	-4.348142	-0.043200
C	3.123610	2.360149	0.861614
C	3.142343	1.920468	-1.509626
C	3.628860	2.602116	-0.406020
H	-0.846935	1.254839	0.714715
H	-0.954291	0.851885	-0.983089
H	-3.209004	-1.996813	-0.754378
H	-1.790460	-1.445102	-1.610720
H	-5.530626	0.231859	0.506983
H	-4.556799	-0.493403	1.774870
H	-4.788333	-1.329554	0.242003
H	-2.605949	2.422420	0.411931
H	-3.056421	1.613784	1.915806
H	-4.294242	2.237010	0.834943
H	-2.855986	1.226067	-1.828730
H	-3.868294	-0.213471	-1.938480
H	-4.565568	1.316074	-1.449511
H	0.588454	-1.052412	-0.665776
H	0.628930	-0.785253	1.064001
H	-1.189734	-1.071679	1.929667
H	-2.624414	-3.507642	1.488411
H	1.727828	1.229189	2.010392
H	1.760876	0.447175	-2.196010
H	0.822932	-4.952963	-0.273003
H	3.508998	2.892587	1.720458
H	3.541061	2.110653	-2.496714

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	1.734705
O2	C6	1.413610
O2	H37	0.962520
N3	C9	1.448851
N3	N4	1.337098
N3	C15	1.333641
N4	C18	1.307613
N5	C18	1.345137
N5	C15	1.312370
C6	C7	1.567641
C6	C9	1.556858
C6	C8	1.537717
C7	C10	1.534718
C7	C11	1.532855
C7	C12	1.532513
C8	C13	1.533344
C8	H23	1.092183
C8	H22	1.091834
C9	H24	1.088223
C9	H25	1.087886
C10	H26	1.091712
C10	H28	1.091265
C10	H27	1.089438
C11	H31	1.091592
C11	H30	1.090603
C11	H29	1.090202
C12	H34	1.091498
C12	H33	1.091094
C12	H32	1.090979
C13	C14	1.502635
C13	H36	1.094347
C13	H35	1.088996
C14	C16	1.392452
C14	C17	1.391965
C15	H38	1.077477
C16	C19	1.386868
C16	H39	1.083429
C17	C20	1.387272
C17	H40	1.083313
C18	H41	1.078755
C19	C21	1.385901
C19	H42	1.081493
C20	C21	1.385384
C20	H43	1.081429

Solvation input


CPCM Dielectric	-0.02923849Eh
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	-1322.72619812	Eh
Nuclear Repulsion	1817.16819048	Eh
Electronic Energy	-3139.89438860	Eh
One Electron Energy	-5415.46084642	Eh
Two Electron Energy	2275.56645782	Eh
Potential Energy	-2640.92182931	Eh
Kinetic Energy	1318.19563120	Eh
Virial Ratio	2.00343695
Dispersion correction	-0.023224366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.62793	37.16755	-1.46038
y	-4.22925	4.96957	0.74032
z	1.20256	-1.65180	-0.44924
μ [Debye]			4.31553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72619812	Eh
Final Single Point Energy	-1322.74942248
CPCM Dielectric	-0.02923849	Eh
Nuclear Repulsion	1817.16819048	Eh
Dispersion correction	-0.023224366	Eh

Report data

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