tebuconazole_CONF117_gas

Title:	tebuconazole_CONF117_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206581
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_CONF117_gas
Cl	4.991253	3.763889	-0.020633
O	-1.794762	-1.004505	1.510381
N	-1.516477	-2.763933	-0.581658
N	-1.953557	-3.532159	0.422099
N	-0.278012	-4.550381	-0.652131
C	-2.047301	-0.431767	0.254093
C	-3.384446	0.391221	0.307469
C	-0.842368	0.479460	-0.021492
C	-2.175363	-1.511747	-0.867540
C	-3.232468	1.593899	1.245027
C	-3.796774	0.911450	-1.074792
C	-4.515634	-0.480771	0.867938
C	0.499784	-0.240886	-0.179080
C	1.641249	0.736024	-0.149681
C	-0.519875	-3.392892	-1.214830
C	2.129753	1.213326	1.063416
C	2.212678	1.221086	-1.320074
C	-1.178884	-4.588828	0.346421
C	3.155439	2.142090	1.112974
C	3.240916	2.151106	-1.291915
C	3.706696	2.607345	-0.070725
H	-0.749993	1.174265	0.814985
H	-1.021538	1.093349	-0.908349
H	-3.219844	-1.753430	-1.058433
H	-1.769721	-1.130918	-1.805156
H	-2.839810	1.296298	2.217368
H	-4.205890	2.058764	1.411236
H	-2.580451	2.365157	0.833587
H	-3.029768	1.539777	-1.529742
H	-4.693970	1.525832	-0.983659
H	-4.038224	0.114970	-1.780789
H	-4.680115	-1.402418	0.306153
H	-4.333897	-0.753970	1.906868
H	-5.455480	0.072890	0.841304
H	0.537379	-0.791751	-1.121771
H	0.618988	-0.973362	0.621281
H	-2.185232	-1.886371	1.570431
H	-0.008456	-2.981361	-2.071147
H	1.702788	0.848307	1.990197
H	1.855257	0.864559	-2.279034
H	-1.269790	-5.413277	1.035642
H	3.527321	2.498897	2.063492
H	3.678090	2.514541	-2.211633

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	1.729217
O2	C6	1.403590
O2	H37	0.966313
N3	C9	1.443547
N3	C15	1.337801
N3	N4	1.337437
N4	C18	1.312400
N5	C18	1.345420
N5	C15	1.309545
C6	C7	1.571024
C6	C9	1.562312
C6	C8	1.535625
C7	C12	1.534302
C7	C11	1.533394
C7	C10	1.532497
C8	C13	1.531373
C8	H23	1.093379
C8	H22	1.091321
C9	H25	1.090275
C9	H24	1.088940
C10	H27	1.091456
C10	H28	1.090526
C10	H26	1.090043
C11	H31	1.091380
C11	H30	1.091206
C11	H29	1.090904
C12	H32	1.091829
C12	H34	1.091128
C12	H33	1.089514
C13	C14	1.502717
C13	H35	1.092489
C13	H36	1.091471
C14	C16	1.392141
C14	C17	1.389833
C15	H38	1.078974
C16	C19	1.384590
C16	H39	1.083726
C17	C20	1.386724
C17	H40	1.083728
C18	H41	1.078427
C19	C21	1.386178
C19	H42	1.081246
C20	C21	1.384345
C20	H43	1.081243

Total SCF energy

	Value	Units
Total Energy	-1322.71115009	Eh
Nuclear Repulsion	1816.17520552	Eh
Electronic Energy	-3138.88635561	Eh
One Electron Energy	-5413.65897346	Eh
Two Electron Energy	2274.77261786	Eh
Potential Energy	-2640.89793424	Eh
Kinetic Energy	1318.18678415	Eh
Virial Ratio	2.00343226
Dispersion correction	-0.022999114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.79495	37.58710	-1.20785
y	-4.29792	4.53801	0.24009
z	-0.08319	-0.63823	-0.72142
μ [Debye]			3.62774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71115009	Eh
Final Single Point Energy	-1322.73414921
Nuclear Repulsion	1816.17520552	Eh
Dispersion correction	-0.022999114	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License