tebuconazole_CONF136_gas

Title:	tebuconazole_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206577
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_CONF136_gas
Cl	4.968845	3.987193	-1.294266
O	-1.723938	-0.821645	1.650060
N	-1.650028	-3.037010	0.075758
N	-0.824540	-3.385825	1.069264
N	-2.313118	-5.012433	0.697297
C	-1.730680	-0.508504	0.284344
C	-3.141304	0.099948	-0.004676
C	-0.604807	0.492798	-0.047386
C	-1.466361	-1.776837	-0.598966
C	-4.228577	-0.971650	0.133997
C	-3.460562	1.211297	1.004268
C	-3.215407	0.696866	-1.413134
C	0.738486	0.147883	0.601612
C	1.817228	1.088109	0.145432
C	-2.530615	-4.021739	-0.131684
C	2.595184	0.803933	-0.971910
C	2.037283	2.293037	0.805058
C	-1.261548	-4.575079	1.413021
C	3.564273	1.686473	-1.421751
C	3.000282	3.189517	0.370676
C	3.760493	2.879094	-0.745016
H	-0.883881	1.498116	0.274097
H	-0.473846	0.554474	-1.132522
H	-2.105588	-1.779338	-1.480334
H	-0.439852	-1.768920	-0.968060
H	-5.214593	-0.506543	0.085114
H	-4.159016	-1.499895	1.084090
H	-4.200227	-1.706855	-0.672531
H	-4.434997	1.644116	0.770647
H	-2.737760	2.027084	0.975492
H	-3.501116	0.834949	2.024208
H	-2.553129	1.553716	-1.537647
H	-2.973427	-0.024401	-2.197326
H	-4.230097	1.044770	-1.612864
H	1.032525	-0.881755	0.374156
H	0.638702	0.204939	1.686668
H	-1.083018	-1.520859	1.834414
H	-3.299773	-3.979475	-0.886875
H	2.449589	-0.129917	-1.502423
H	1.449086	2.537245	1.681797
H	-0.803914	-5.142933	2.207506
H	4.165199	1.447456	-2.288251
H	3.161734	4.119559	0.897996

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	1.729067
O2	C6	1.401172
O2	H37	0.966263
N3	C9	1.441188
N3	N4	1.337967
N3	C15	1.337220
N4	C18	1.312810
N5	C18	1.345117
N5	C15	1.309958
C6	C9	1.568046
C6	C7	1.563204
C6	C8	1.542803
C7	C11	1.534598
C7	C10	1.532878
C7	C12	1.531521
C8	C13	1.531209
C8	H23	1.094749
C8	H22	1.091741
C9	H25	1.090878
C9	H24	1.088773
C10	H28	1.091704
C10	H26	1.091303
C10	H27	1.089293
C11	H29	1.091529
C11	H30	1.090312
C11	H31	1.087915
C12	H33	1.092583
C12	H34	1.091112
C12	H32	1.090095
C13	C14	1.501935
C13	H35	1.094692
C13	H36	1.091127
C14	C17	1.391180
C14	C16	1.390836
C15	H38	1.078751
C16	C19	1.385773
C16	H39	1.083844
C17	C20	1.385544
C17	H40	1.083644
C18	H41	1.078468
C19	C21	1.385214
C19	H42	1.081232
C20	C21	1.385298
C20	H43	1.081254

Total SCF energy

	Value	Units
Total Energy	-1322.71117423	Eh
Nuclear Repulsion	1803.71027466	Eh
Electronic Energy	-3126.42144890	Eh
One Electron Energy	-5388.66917809	Eh
Two Electron Energy	2262.24772919	Eh
Potential Energy	-2640.89958112	Eh
Kinetic Energy	1318.18840688	Eh
Virial Ratio	2.00343105
Dispersion correction	-0.022895043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.14664	34.58189	-0.56475
y	-6.77266	6.92528	0.15261
z	1.47467	-2.17071	-0.69604
μ [Debye]			2.31109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71117423	Eh
Final Single Point Energy	-1322.73406928
Nuclear Repulsion	1803.71027466	Eh
Dispersion correction	-0.022895043	Eh

Report data

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