tebuconazole_CONF13_gas

Title:	tebuconazole_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433689
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_CONF13_gas
Cl	4.619123	0.857460	-1.578180
O	-2.926352	-1.305667	1.246988
N	-0.310834	-1.712794	-0.047330
N	-0.510120	-2.605920	0.929388
N	1.602504	-2.715330	0.208706
C	-2.274121	-0.270538	0.548416
C	-3.430246	0.557100	-0.125824
C	-1.449740	0.509015	1.603449
C	-1.377594	-0.872575	-0.552623
C	-4.130692	1.436303	0.915341
C	-2.950439	1.451598	-1.276603
C	-4.489572	-0.389137	-0.713489
C	-0.629497	1.755638	1.244437
C	0.666571	1.517485	0.516255
C	0.955199	-1.797017	-0.467232
C	1.717577	0.858031	1.150314
C	0.877303	1.972582	-0.781093
C	0.664680	-3.178527	1.052716
C	2.932273	0.652119	0.519606
C	2.085778	1.772002	-1.433734
C	3.110415	1.111879	-0.776309
H	-0.776041	-0.206479	2.085307
H	-2.153081	0.791610	2.387764
H	-1.989765	-1.466943	-1.234132
H	-0.893714	-0.091764	-1.135577
H	-4.447261	0.857290	1.783040
H	-5.025170	1.883682	0.478031
H	-3.503768	2.258376	1.264756
H	-2.156532	2.139570	-0.991979
H	-3.782866	2.062492	-1.629534
H	-2.602320	0.877112	-2.136495
H	-4.075120	-1.092689	-1.437551
H	-4.997378	-0.967546	0.053838
H	-5.242138	0.200112	-1.241618
H	-0.387557	2.245405	2.192081
H	-1.232050	2.482522	0.700531
H	-2.262805	-1.963186	1.505548
H	1.357912	-1.173748	-1.251244
H	1.589834	0.493545	2.162777
H	0.089324	2.506241	-1.298798
H	0.844761	-3.957441	1.776875
H	3.730352	0.128450	1.026582
H	2.230915	2.136913	-2.441363

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	1.727404
O2	H37	0.969267
O2	C6	1.408865
N3	C15	1.336507
N3	N4	1.338420
N3	C9	1.448884
N4	C18	1.312724
N5	C15	1.311181
N5	C18	1.344031
C6	C7	1.573598
C6	C8	1.549323
C6	C9	1.542237
C7	C11	1.534482
C7	C10	1.532203
C7	C12	1.537168
C8	H23	1.090733
C8	H22	1.094527
C8	C13	1.534848
C9	H25	1.087953
C9	H24	1.092008
C10	H28	1.091297
C10	H26	1.090125
C10	H27	1.091549
C11	H29	1.088395
C11	H31	1.091162
C11	H30	1.091186
C12	H33	1.086837
C12	H32	1.091339
C12	H34	1.092012
C13	C14	1.505576
C13	H35	1.093817
C13	H36	1.089617
C14	C16	1.393386
C14	C17	1.390911
C15	H38	1.079498
C16	C19	1.384080
C16	H39	1.083628
C17	C20	1.388015
C17	H40	1.083384
C18	H41	1.078676
C19	C21	1.386546
C19	H42	1.080826
C20	C21	1.384865
C20	H43	1.081453

Total SCF energy

	Value	Units
Total Energy	-1322.70988291	Eh
Nuclear Repulsion	1932.80972454	Eh
Electronic Energy	-3255.51960746	Eh
One Electron Energy	-5646.93125013	Eh
Two Electron Energy	2391.41164267	Eh
Potential Energy	-2640.89885969	Eh
Kinetic Energy	1318.18897678	Eh
Virial Ratio	2.00342963
Dispersion correction	-0.027639037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.66501	39.07529	-0.58972
y	7.91074	-6.98188	0.92886
z	4.66137	-4.83893	-0.17756
μ [Debye]			2.83280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.70988291	Eh
Final Single Point Energy	-1322.73752195
Nuclear Repulsion	1932.80972454	Eh
Dispersion correction	-0.027639037	Eh

Report data

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