tebuconazole_CONF21_gas

Title:	tebuconazole_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433685
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_CONF21_gas
Cl	4.044583	3.557838	1.176054
O	-0.706203	-0.395166	1.090704
N	-1.328465	-2.878631	-0.389034
N	-0.221815	-3.136661	0.315027
N	-0.257493	-4.377246	-1.546435
C	-1.697310	-0.462982	0.101432
C	-2.810467	0.547670	0.540932
C	-1.150469	-0.098822	-1.306651
C	-2.282129	-1.892807	0.068712
C	-3.489786	0.089485	1.838746
C	-2.178348	1.919161	0.813748
C	-3.889898	0.708866	-0.535498
C	0.342940	-0.327967	-1.566165
C	1.260727	0.639991	-0.866934
C	-1.330884	-3.626468	-1.497633
C	2.232850	0.200499	0.023249
C	1.182841	2.005372	-1.121336
C	0.390159	-4.040631	-0.417544
C	3.093397	1.085405	0.652646
C	2.029348	2.908218	-0.498981
C	2.982319	2.440566	0.391060
H	-1.353408	0.951865	-1.516798
H	-1.717907	-0.644942	-2.067011
H	-2.609568	-2.191938	1.063866
H	-3.140611	-1.952127	-0.599008
H	-2.759733	-0.149646	2.611857
H	-4.137498	-0.777998	1.694774
H	-4.125459	0.888524	2.223245
H	-1.470284	1.880796	1.638956
H	-2.960532	2.634545	1.074056
H	-1.648899	2.324416	-0.049503
H	-3.498816	1.107198	-1.471843
H	-4.407945	-0.225252	-0.762482
H	-4.651308	1.408178	-0.187081
H	0.494782	-0.223945	-2.644646
H	0.647669	-1.349026	-1.335233
H	-0.172038	-1.200457	1.079039
H	-2.126253	-3.598352	-2.226610
H	2.322105	-0.858577	0.235173
H	0.449152	2.383067	-1.824751
H	1.333484	-4.471066	-0.120528
H	3.841144	0.724479	1.345208
H	1.951821	3.966431	-0.707462

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	1.730005
O2	H37	0.966417
O2	C6	1.401981
N3	N4	1.336771
N3	C9	1.445979
N3	C15	1.337258
N4	C18	1.314661
N5	C18	1.344306
N5	C15	1.310808
C6	C9	1.545148
C6	C7	1.566428
C6	C8	1.553816
C7	C10	1.534838
C7	C11	1.534598
C7	C12	1.532924
C8	C13	1.533012
C8	H23	1.094706
C8	H22	1.090545
C9	H24	1.089508
C9	H25	1.089202
C10	H28	1.091047
C10	H26	1.089891
C10	H27	1.092147
C11	H29	1.088023
C11	H30	1.091488
C11	H31	1.090757
C12	H32	1.090117
C12	H34	1.090952
C12	H33	1.092003
C13	H35	1.094074
C13	H36	1.090299
C13	C14	1.506054
C14	C16	1.389461
C14	C17	1.391061
C15	H38	1.079264
C16	C19	1.385547
C16	H39	1.083753
C17	H40	1.084318
C17	C20	1.385291
C18	H41	1.078589
C19	H42	1.081219
C19	C21	1.384640
C20	H43	1.081337
C20	C21	1.385289

Total SCF energy

	Value	Units
Total Energy	-1322.71025102	Eh
Nuclear Repulsion	1887.23746382	Eh
Electronic Energy	-3209.94771484	Eh
One Electron Energy	-5556.06038149	Eh
Two Electron Energy	2346.11266665	Eh
Potential Energy	-2640.89455073	Eh
Kinetic Energy	1318.18429971	Eh
Virial Ratio	2.00343347
Dispersion correction	-0.025548836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.16429	32.60210	-1.56219
y	-4.25388	3.95997	-0.29391
z	-3.53869	2.98660	-0.55209
μ [Debye]			4.27720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71025102	Eh
Final Single Point Energy	-1322.73579986
Nuclear Repulsion	1887.23746382	Eh
Dispersion correction	-0.025548836	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License