tebuconazole_CONF136_water

Title:	tebuconazole_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206415
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_CONF136_water
Cl	4.971955	4.003780	-1.301438
O	-1.707611	-0.833605	1.664919
N	-1.646128	-3.046394	0.088763
N	-0.829902	-3.439339	1.072953
N	-2.410149	-4.984743	0.711420
C	-1.718310	-0.517673	0.289493
C	-3.131441	0.080246	0.000129
C	-0.602267	0.493514	-0.041049
C	-1.437463	-1.785030	-0.582121
C	-4.218404	-0.993775	0.115479
C	-3.467997	1.187145	1.007515
C	-3.194802	0.681069	-1.406650
C	0.748010	0.156471	0.598425
C	1.817162	1.104128	0.135459
C	-2.577800	-3.974916	-0.110822
C	2.582887	0.825821	-0.993507
C	2.043352	2.304291	0.804115
C	-1.329414	-4.600806	1.411996
C	3.552987	1.709327	-1.443416
C	3.007261	3.202274	0.370163
C	3.756723	2.893686	-0.753621
H	-0.888286	1.496822	0.281645
H	-0.479340	0.547181	-1.126577
H	-2.049826	-1.789920	-1.481231
H	-0.404237	-1.785063	-0.928719
H	-5.203019	-0.524452	0.067859
H	-4.165971	-1.542001	1.056438
H	-4.186771	-1.713051	-0.703979
H	-4.423047	1.642106	0.737698
H	-2.729044	1.989316	1.020699
H	-3.570324	0.807858	2.023702
H	-2.550120	1.553517	-1.516938
H	-2.922768	-0.033454	-2.186284
H	-4.214261	1.006976	-1.620696
H	1.050163	-0.867006	0.358404
H	0.666628	0.213385	1.685287
H	-0.977282	-1.434226	1.860252
H	-3.341784	-3.891441	-0.866755
H	2.428491	-0.100398	-1.533985
H	1.463201	2.545791	1.686547
H	-0.891871	-5.194599	2.198913
H	4.142512	1.471770	-2.318393
H	3.171548	4.126448	0.907287

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	1.411285
O2	H37	0.965547
N3	C9	1.443837
N3	N4	1.337632
N3	C15	1.330413
N4	C18	1.308995
N5	C18	1.343950
N5	C15	1.312989
C6	C9	1.563579
C6	C7	1.561467
C6	C8	1.541853
C7	C11	1.534054
C7	C10	1.532421
C7	C12	1.531023
C8	C13	1.531592
C8	H23	1.093783
C8	H22	1.092046
C9	H25	1.089810
C9	H24	1.087847
C10	H26	1.091787
C10	H28	1.090812
C10	H27	1.090277
C11	H29	1.091747
C11	H30	1.090735
C11	H31	1.089479
C12	H33	1.091959
C12	H34	1.091480
C12	H32	1.090387
C13	C14	1.501825
C13	H35	1.093806
C13	H36	1.091390
C14	C17	1.392356
C14	C16	1.392248
C15	H38	1.077996
C16	C19	1.387118
C16	H39	1.083437
C17	C20	1.387014
C17	H40	1.083321
C18	H41	1.078551
C19	C21	1.385652
C19	H42	1.081461
C20	C21	1.385572
C20	H43	1.081476

Solvation input


CPCM Dielectric	-0.03067769Eh
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	-1322.72807869	Eh
Nuclear Repulsion	1803.03440219	Eh
Electronic Energy	-3125.76248088	Eh
One Electron Energy	-5387.40612302	Eh
Two Electron Energy	2261.64364214	Eh
Potential Energy	-2640.92671867	Eh
Kinetic Energy	1318.19863998	Eh
Virial Ratio	2.00343608
Dispersion correction	-0.022880268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.94874	34.30510	-0.64364
y	-6.81232	7.14509	0.33277
z	1.46128	-2.75556	-1.29428
μ [Debye]			3.77024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72807869	Eh
Final Single Point Energy	-1322.75095896
CPCM Dielectric	-0.03067769	Eh
Nuclear Repulsion	1803.03440219	Eh
Dispersion correction	-0.022880268	Eh

Report data

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