tebuconazole_CONF98_gas

Title:	tebuconazole_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206522
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_CONF98_gas
Cl	5.368312	2.085990	-1.004025
O	-2.329266	-0.419472	1.762395
N	-1.359419	-2.713931	0.125026
N	-0.928770	-2.876997	1.380020
N	0.363927	-4.030610	-0.033522
C	-2.313407	-0.411768	0.356942
C	-3.548200	0.440369	-0.100605
C	-0.951302	0.094654	-0.166568
C	-2.493847	-1.863692	-0.159903
C	-3.705774	1.705236	0.755140
C	-3.423648	0.848895	-1.570955
C	-4.858424	-0.346423	0.067266
C	-0.484106	1.483360	0.275265
C	0.976634	1.668768	-0.029011
C	-0.573054	-3.406407	-0.704961
C	1.395571	2.345297	-1.168664
C	1.951119	1.123796	0.802724
C	0.107057	-3.672596	1.236172
C	2.741010	2.479400	-1.477299
C	3.299361	1.246196	0.512262
C	3.687422	1.925883	-0.632009
H	-0.921314	0.035877	-1.258659
H	-0.187008	-0.608324	0.175487
H	-3.368521	-2.317406	0.304071
H	-2.639324	-1.881452	-1.240345
H	-2.838894	2.360207	0.732683
H	-3.908725	1.462584	1.796349
H	-4.552298	2.284254	0.379679
H	-2.595628	1.536502	-1.745037
H	-4.334117	1.356481	-1.893465
H	-3.288128	-0.006498	-2.236827
H	-4.965756	-1.163842	-0.648145
H	-4.958276	-0.753263	1.074281
H	-5.706072	0.320429	-0.098137
H	-0.662321	1.602466	1.345885
H	-1.050975	2.267412	-0.229063
H	-1.760871	-1.138574	2.074441
H	-0.718666	-3.429138	-1.774046
H	0.658789	2.782679	-1.832265
H	1.652402	0.591997	1.698728
H	0.691474	-4.004404	2.079820
H	3.049878	3.011608	-2.366513
H	4.043690	0.818966	1.170042

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	1.728994
O2	C6	1.405564
O2	H37	0.968273
N3	C9	1.446035
N3	N4	1.336809
N3	C15	1.336702
N4	C18	1.314004
N5	C18	1.343979
N5	C15	1.310875
C6	C7	1.568503
C6	C9	1.551699
C6	C8	1.544622
C7	C12	1.537501
C7	C10	1.535258
C7	C11	1.531122
C8	C13	1.530357
C8	H22	1.094083
C8	H23	1.093309
C9	H25	1.090337
C9	H24	1.089120
C10	H28	1.092170
C10	H27	1.088203
C10	H26	1.086725
C11	H31	1.092451
C11	H30	1.091151
C11	H29	1.090287
C12	H32	1.091562
C12	H34	1.091126
C12	H33	1.090673
C13	C14	1.503570
C13	H35	1.091867
C13	H36	1.091066
C14	C17	1.392264
C14	C16	1.389967
C15	H38	1.079195
C16	C19	1.386883
C16	H39	1.083751
C17	C20	1.384596
C17	H40	1.083912
C18	H41	1.078602
C19	C21	1.384410
C19	H42	1.081363
C20	C21	1.386334
C20	H43	1.081307

Total SCF energy

	Value	Units
Total Energy	-1322.71311092	Eh
Nuclear Repulsion	1831.37116522	Eh
Electronic Energy	-3154.08427614	Eh
One Electron Energy	-5444.11162014	Eh
Two Electron Energy	2290.02734400	Eh
Potential Energy	-2640.89719887	Eh
Kinetic Energy	1318.18408795	Eh
Virial Ratio	2.00343580
Dispersion correction	-0.023163085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.55023	41.20124	-1.34899
y	1.59845	-1.53105	0.06740
z	-0.11566	-0.52153	-0.63720
μ [Debye]			3.79600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71311092	Eh
Final Single Point Energy	-1322.736274
Nuclear Repulsion	1831.37116522	Eh
Dispersion correction	-0.023163085	Eh

Report data

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