tebuconazole_CONF137_gas

Title:	tebuconazole_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206576
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_CONF137_gas
Cl	4.956966	3.963521	-1.378165
O	-1.721323	-0.817942	1.670470
N	-1.650121	-3.030136	0.069880
N	-0.871357	-3.389257	1.096864
N	-2.329277	-5.018617	0.629022
C	-1.725541	-0.501865	0.305485
C	-3.139983	0.093968	0.008492
C	-0.608215	0.511930	-0.016422
C	-1.438230	-1.761588	-0.581293
C	-4.216003	-0.991862	0.119058
C	-3.482676	1.186580	1.029993
C	-3.204891	0.710331	-1.392121
C	0.733554	0.181318	0.643295
C	1.813836	1.106751	0.161556
C	-2.512431	-4.017273	-0.195355
C	2.571164	0.800463	-0.964421
C	2.053330	2.319467	0.799289
C	-1.318501	-4.584800	1.403454
C	3.537679	1.669368	-1.444587
C	3.014556	3.202896	0.334391
C	3.752859	2.871064	-0.789721
H	-0.900523	1.514510	0.302291
H	-0.469484	0.575065	-1.100557
H	-2.048080	-1.749069	-1.483210
H	-0.399743	-1.753883	-0.915798
H	-5.206864	-0.536704	0.074747
H	-4.145889	-1.538917	1.058453
H	-4.175703	-1.709658	-0.702491
H	-3.536023	0.793167	2.042889
H	-4.456857	1.615675	0.788275
H	-2.765424	2.007958	1.026178
H	-4.222592	1.044480	-1.600113
H	-2.555475	1.579824	-1.495738
H	-2.940923	0.004873	-2.183691
H	1.026448	-0.854198	0.441978
H	0.631682	0.264493	1.726301
H	-1.103598	-1.539350	1.851367
H	-3.242883	-3.969367	-0.987973
H	2.410225	-0.140333	-1.478253
H	1.481871	2.581419	1.681995
H	-0.896852	-5.161335	2.211667
H	4.121579	1.413155	-2.317851
H	3.190964	4.139910	0.844343

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	1.729047
O2	C6	1.401109
O2	H37	0.966818
N3	C9	1.441575
N3	N4	1.337960
N3	C15	1.337299
N4	C18	1.312729
N5	C18	1.345218
N5	C15	1.309898
C6	C9	1.567107
C6	C7	1.563288
C6	C8	1.542667
C7	C11	1.534504
C7	C10	1.532668
C7	C12	1.531611
C8	C13	1.531298
C8	H23	1.094797
C8	H22	1.091874
C9	H25	1.091058
C9	H24	1.088820
C10	H28	1.091695
C10	H26	1.091301
C10	H27	1.089334
C11	H30	1.091595
C11	H31	1.090471
C11	H29	1.087924
C12	H34	1.092672
C12	H32	1.091161
C12	H33	1.090181
C13	C14	1.501835
C13	H35	1.094810
C13	H36	1.090962
C14	C16	1.391108
C14	C17	1.390950
C15	H38	1.078934
C16	C19	1.385535
C16	H39	1.083984
C17	C20	1.385833
C17	H40	1.083676
C18	H41	1.078605
C19	C21	1.385361
C19	H42	1.081284
C20	C21	1.385219
C20	H43	1.081280

Total SCF energy

	Value	Units
Total Energy	-1322.71120978	Eh
Nuclear Repulsion	1803.82043701	Eh
Electronic Energy	-3126.53164679	Eh
One Electron Energy	-5388.88732267	Eh
Two Electron Energy	2262.35567588	Eh
Potential Energy	-2640.89841519	Eh
Kinetic Energy	1318.18720542	Eh
Virial Ratio	2.00343199
Dispersion correction	-0.022920016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.02530	34.47856	-0.54673
y	-6.68677	6.83409	0.14733
z	1.94314	-2.61959	-0.67644
μ [Debye]			2.24226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71120978	Eh
Final Single Point Energy	-1322.73412979
Nuclear Repulsion	1803.82043701	Eh
Dispersion correction	-0.022920016	Eh

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