tebuconazole_CONF20_gas

Title:	tebuconazole_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206568
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_CONF20_gas
Cl	4.100638	3.340600	1.243044
O	-0.829015	-0.130005	1.012253
N	-1.265702	-2.788665	-0.213940
N	-0.189984	-2.918606	0.568188
N	-0.073346	-4.350473	-1.147021
C	-1.767800	-0.353400	-0.003523
C	-2.950620	0.634058	0.287589
C	-1.178384	-0.097462	-1.416873
C	-2.283519	-1.807148	0.087265
C	-2.406839	2.060345	0.447711
C	-3.984700	0.629453	-0.843072
C	-3.663446	0.268874	1.597025
C	0.315768	-0.364390	-1.632052
C	1.249412	0.563465	-0.900114
C	-1.178067	-3.649880	-1.233193
C	1.180415	1.941319	-1.078884
C	2.234838	0.067110	-0.055268
C	0.497274	-3.866270	-0.029959
C	2.048150	2.800084	-0.425727
C	3.115903	0.908754	0.605426
C	3.013528	2.276391	0.419156
H	-1.362985	0.939060	-1.702742
H	-1.735556	-0.687741	-2.151551
H	-2.649504	-2.016673	1.091621
H	-3.102690	-1.976636	-0.610830
H	-1.716482	2.139503	1.285204
H	-3.236893	2.745780	0.629412
H	-1.887595	2.421059	-0.441262
H	-4.802911	1.307539	-0.595441
H	-4.433921	-0.352966	-1.003943
H	-3.570871	0.965404	-1.794177
H	-4.355639	1.066200	1.872818
H	-4.260374	-0.642038	1.516426
H	-2.958014	0.147598	2.419021
H	0.499081	-0.254979	-2.705500
H	0.584680	-1.396553	-1.407530
H	-0.241218	-0.892047	1.098235
H	-1.932960	-3.734906	-1.999753
H	0.434407	2.364246	-1.741551
H	2.315170	-1.002730	0.098300
H	1.439243	-4.219263	0.359480
H	1.976724	3.868831	-0.573708
H	3.872658	0.503590	1.262924

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	1.730069
O2	C6	1.401079
O2	H37	0.966233
N3	C9	1.445701
N3	C15	1.337254
N3	N4	1.336330
N4	C18	1.314599
N5	C18	1.344577
N5	C15	1.310979
C6	C7	1.568082
C6	C8	1.552570
C6	C9	1.545183
C7	C12	1.534960
C7	C10	1.534807
C7	C11	1.532233
C8	C13	1.532985
C8	H23	1.094816
C8	H22	1.090952
C9	H25	1.089543
C9	H24	1.089301
C10	H27	1.091708
C10	H28	1.090872
C10	H26	1.088234
C11	H30	1.092166
C11	H29	1.091142
C11	H31	1.090284
C12	H33	1.092053
C12	H32	1.091294
C12	H34	1.089963
C13	C14	1.506101
C13	H35	1.094470
C13	H36	1.089993
C14	C16	1.391115
C14	C17	1.389675
C15	H38	1.079216
C16	C19	1.384578
C16	H39	1.083754
C17	C20	1.386058
C17	H40	1.083787
C18	H41	1.078690
C19	C21	1.385654
C19	H42	1.081305
C20	C21	1.384055
C20	H43	1.081268

Total SCF energy

	Value	Units
Total Energy	-1322.71009496	Eh
Nuclear Repulsion	1893.34114330	Eh
Electronic Energy	-3216.05123826	Eh
One Electron Energy	-5568.25858954	Eh
Two Electron Energy	2352.20735127	Eh
Potential Energy	-2640.89343834	Eh
Kinetic Energy	1318.18334338	Eh
Virial Ratio	2.00343408
Dispersion correction	-0.025748489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.36418	33.77864	-1.58554
y	-3.38747	3.07425	-0.31322
z	-6.05344	5.39958	-0.65386
μ [Debye]			4.43147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71009496	Eh
Final Single Point Energy	-1322.73584345
Nuclear Repulsion	1893.3411433	Eh
Dispersion correction	-0.025748489	Eh

Report data

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