tebuconazole_CONF35_gas

Title:	tebuconazole_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465751
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF35_gas
Cl	-4.745190	2.066683	-1.979852
O	0.395473	-0.441234	-0.258739
N	1.772453	-2.454731	1.005470
N	0.782813	-2.902838	0.227712
N	2.060269	-4.601886	0.698937
C	1.524404	0.030722	0.468263
C	2.704097	0.315378	-0.517681
C	1.175903	1.276532	1.313004
C	1.833316	-1.079404	1.501338
C	3.890162	0.955465	0.212174
C	3.199037	-0.963306	-1.204688
C	2.232151	1.270499	-1.622666
C	-0.226366	1.321475	1.933015
C	-1.357521	1.511957	0.951090
C	2.523532	-3.513193	1.284971
C	-1.349075	2.561475	0.033093
C	-2.453425	0.651630	0.947110
C	0.989209	-4.198323	0.041854
C	-2.387421	2.739499	-0.867966
C	-3.501429	0.819098	0.057168
C	-3.459891	1.860815	-0.857527
H	1.318436	2.174556	0.711748
H	1.912230	1.363185	2.116339
H	2.833431	-0.953373	1.910717
H	1.127005	-1.016946	2.330996
H	3.657512	1.939114	0.618613
H	4.717346	1.091090	-0.484648
H	4.276461	0.340270	1.028516
H	2.399405	-1.512463	-1.703272
H	3.727645	-1.636086	-0.527256
H	3.919044	-0.699946	-1.979680
H	1.466499	0.823549	-2.256358
H	1.848503	2.217934	-1.242908
H	3.072503	1.517652	-2.271455
H	-0.233241	2.152454	2.643045
H	-0.422780	0.431714	2.537623
H	0.176348	-2.184509	-0.193028
H	3.397225	-3.458925	1.916360
H	-0.531338	3.272528	0.023081
H	-2.499251	-0.162261	1.661046
H	0.349475	-4.813505	-0.571612
H	-2.366947	3.563088	-1.568088
H	-4.347118	0.145564	0.074844
H	-0.210479	0.277852	-0.480590

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.718717
O2	H44	0.966168
O2	C6	1.423292
N3	C9	1.463255
N3	C15	1.327623
N3	N4	1.336074
N4	C18	1.324924
N4	H37	1.029960
N5	C15	1.320341
N5	C18	1.319769
C6	C7	1.563582
C6	C9	1.547595
C6	C8	1.545019
C7	C12	1.534921
C7	C10	1.532694
C7	C11	1.533616
C8	H22	1.090079
C8	C13	1.533881
C8	H23	1.093176
C9	H24	1.087982
C9	H25	1.091379
C10	H27	1.090041
C10	H28	1.092752
C10	H26	1.089442
C11	H31	1.090129
C11	H30	1.091317
C11	H29	1.090674
C12	H34	1.090047
C12	H33	1.090429
C12	H32	1.089749
C13	H35	1.093031
C13	C14	1.509958
C13	H36	1.093528
C14	C16	1.394374
C14	C17	1.393264
C15	H38	1.079322
C16	C19	1.386276
C16	H39	1.083693
C17	C20	1.385047
C17	H40	1.083616
C18	H41	1.078911
C19	H42	1.081152
C19	C21	1.386502
C20	C21	1.386927
C20	H43	1.081273

Total SCF energy

	Value	Units
Total Energy	-1323.08145510	Eh
Nuclear Repulsion	1895.40485219	Eh
Electronic Energy	-3218.48630729	Eh
One Electron Energy	-5550.70645507	Eh
Two Electron Energy	2332.22014779	Eh
Potential Energy	-2641.60650388	Eh
Kinetic Energy	1318.52504878	Eh
Virial Ratio	2.00345568

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	34.37756	-31.91371	2.46385
y	1.84067	-3.92622	-2.08555
z	6.61587	-5.31080	1.30508
μ [Debye]			8.85017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.0814551	Eh
Dispersion correction	-0.02575576	Eh
Final Single Point Energy	-1323.10721086	Eh
Nuclear Repulsion	1895.40485219	Eh

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