tebuconazole_CONF2_gas

Title:	tebuconazole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206569
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_CONF2_gas
Cl	4.821867	0.247884	0.777428
O	-1.561223	0.402546	1.224482
N	-0.630947	-1.887690	-0.304752
N	0.228304	-1.669310	0.696557
N	1.273223	-2.673450	-1.004952
C	-2.199243	0.021514	0.035328
C	-3.718405	0.341868	0.251476
C	-1.629870	0.781549	-1.202187
C	-2.018547	-1.497203	-0.193882
C	-3.907612	1.857907	0.387359
C	-4.584984	-0.158810	-0.909588
C	-4.241480	-0.302656	1.542406
C	-0.705351	1.963381	-0.894301
C	0.682506	1.563314	-0.470076
C	0.013664	-2.487124	-1.312781
C	1.521961	0.894261	-1.355999
C	1.170033	1.845373	0.801322
C	1.357573	-2.150652	0.232123
C	2.795740	0.495030	-0.988199
C	2.443390	1.457879	1.188587
C	3.247204	0.776723	0.290347
H	-2.453196	1.149857	-1.815614
H	-1.087957	0.096050	-1.860368
H	-2.463041	-2.067054	0.622028
H	-2.502813	-1.803858	-1.120365
H	-3.651643	2.399002	-0.524907
H	-3.311684	2.266067	1.202845
H	-4.954451	2.080551	0.602455
H	-4.622234	-1.248354	-0.965548
H	-4.259847	0.214303	-1.882008
H	-5.613386	0.178501	-0.771809
H	-4.212485	-1.393359	1.514669
H	-3.682782	0.025791	2.415938
H	-5.286860	-0.024836	1.690260
H	-1.153866	2.614043	-0.143700
H	-0.626385	2.562512	-1.806434
H	-0.725975	-0.080201	1.323071
H	-0.471674	-2.774572	-2.233247
H	1.177230	0.666733	-2.358191
H	0.539640	2.366623	1.510573
H	2.269886	-2.117885	0.806176
H	3.424258	-0.042499	-1.684387
H	2.803375	1.677598	2.184371

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	1.731035
O2	C6	1.402263
O2	H37	0.969744
N3	C9	1.445754
N3	C15	1.338270
N3	N4	1.337394
N4	C18	1.312493
N5	C18	1.345655
N5	C15	1.309948
C6	C7	1.567546
C6	C8	1.559898
C6	C9	1.546509
C7	C12	1.534770
C7	C10	1.533831
C7	C11	1.532875
C8	C13	1.531749
C8	H23	1.093975
C8	H22	1.090784
C9	H24	1.089961
C9	H25	1.089459
C10	H28	1.091654
C10	H26	1.091116
C10	H27	1.089377
C11	H29	1.091616
C11	H30	1.091113
C11	H31	1.091042
C12	H34	1.091725
C12	H32	1.091441
C12	H33	1.087694
C13	C14	1.505380
C13	H36	1.094157
C13	H35	1.089921
C14	C16	1.391825
C14	C17	1.390573
C15	H38	1.079554
C16	C19	1.384621
C16	H39	1.083973
C17	C20	1.386205
C17	H40	1.082651
C18	H41	1.078390
C19	C21	1.384865
C19	H42	1.081041
C20	C21	1.384531
C20	H43	1.081412

Total SCF energy

	Value	Units
Total Energy	-1322.71112117	Eh
Nuclear Repulsion	1945.92406842	Eh
Electronic Energy	-3268.63518960	Eh
One Electron Energy	-5673.70602125	Eh
Two Electron Energy	2405.07083165	Eh
Potential Energy	-2640.90121682	Eh
Kinetic Energy	1318.19009565	Eh
Virial Ratio	2.00342972
Dispersion correction	-0.027915837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.80357	43.14359	-1.65998
y	5.98922	-5.93251	0.05670
z	-4.37285	3.64349	-0.72936
μ [Debye]			4.61090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71112117	Eh
Final Single Point Energy	-1322.73903701
Nuclear Repulsion	1945.92406842	Eh
Dispersion correction	-0.027915837	Eh

Report data

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