tebuconazole_CONF106_gas

Title:	tebuconazole_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433691
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_CONF106_gas
Cl	5.357362	2.504993	0.326274
O	-2.559410	-1.067226	1.591455
N	-1.272631	-2.615889	-0.388891
N	-0.004383	-2.568963	-0.810790
N	-0.319093	-4.355488	0.504306
C	-2.293810	-0.466637	0.336791
C	-3.516803	0.464898	0.044071
C	-0.936766	0.253352	0.453457
C	-2.226038	-1.587504	-0.725348
C	-3.416855	1.750768	0.869715
C	-3.627102	0.835755	-1.441179
C	-4.829536	-0.231633	0.435882
C	-0.359397	0.978298	-0.763870
C	1.069047	1.376088	-0.515242
C	-1.440768	-3.687576	0.398289
C	1.394267	2.646037	-0.054209
C	2.098250	0.458312	-0.705778
C	0.527947	-3.630046	-0.251325
C	2.708265	3.002237	0.209024
C	3.416386	0.797447	-0.450084
C	3.713593	2.071843	0.007304
H	-0.195614	-0.497217	0.751224
H	-0.990798	0.955143	1.289330
H	-3.201949	-2.064135	-0.820924
H	-1.953042	-1.206949	-1.706760
H	-2.597819	2.395666	0.547615
H	-3.285794	1.537763	1.930950
H	-4.336257	2.329090	0.763683
H	-2.719823	1.277623	-1.848628
H	-4.423773	1.569763	-1.572114
H	-3.888571	-0.019566	-2.066025
H	-4.900016	-0.409827	1.506512
H	-5.670192	0.402962	0.149308
H	-4.972913	-1.187751	-0.070712
H	-0.943218	1.870846	-0.994415
H	-0.401994	0.337404	-1.646962
H	-1.729608	-1.326586	2.000966
H	-2.385225	-3.940833	0.854163
H	0.610451	3.378435	0.100215
H	1.858941	-0.538384	-1.057715
H	1.563913	-3.892038	-0.398915
H	2.947853	3.995017	0.564035
H	4.208341	0.078246	-0.607540

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	1.729548
O2	H37	0.961009
O2	C6	1.416133
N3	N4	1.337406
N3	C15	1.340312
N3	C9	1.442139
N4	C18	1.312354
N5	C18	1.347116
N5	C15	1.309771
C6	C9	1.545663
C6	C7	1.564977
C6	C8	1.540637
C7	C12	1.536860
C7	C11	1.534819
C7	C10	1.531385
C8	H22	1.096050
C8	H23	1.092755
C8	C13	1.529963
C9	H25	1.087437
C9	H24	1.090282
C10	H27	1.090306
C10	H28	1.091329
C10	H26	1.091083
C11	H29	1.088309
C11	H30	1.091145
C11	H31	1.091042
C12	H33	1.091576
C12	H32	1.087644
C12	H34	1.091493
C13	C14	1.503498
C13	H35	1.091164
C13	H36	1.091976
C14	C16	1.389637
C14	C17	1.392076
C15	H38	1.078869
C16	H39	1.083799
C16	C19	1.386637
C17	C20	1.384873
C17	H40	1.083758
C18	H41	1.078725
C19	H42	1.081225
C19	C21	1.384561
C20	C21	1.386225
C20	H43	1.081312

Total SCF energy

	Value	Units
Total Energy	-1322.71215749	Eh
Nuclear Repulsion	1838.09563733	Eh
Electronic Energy	-3160.80779481	Eh
One Electron Energy	-5457.46136995	Eh
Two Electron Energy	2296.65357513	Eh
Potential Energy	-2640.90350250	Eh
Kinetic Energy	1318.19134501	Eh
Virial Ratio	2.00342956
Dispersion correction	-0.024167446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.09361	40.70794	-1.38568
y	1.07473	-0.51398	0.56075
z	-2.54919	2.21648	-0.33271
μ [Debye]			3.89256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71215749	Eh
Final Single Point Energy	-1322.73632493
Nuclear Repulsion	1838.09563733	Eh
Dispersion correction	-0.024167446	Eh

Report data

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