tebuconazole_CONF59_gas

Title:	tebuconazole_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206540
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_CONF59_gas
Cl	5.368190	2.377456	0.162054
O	-2.613442	-0.788213	1.781720
N	-1.163212	-2.517933	-0.158970
N	-0.857323	-2.892731	1.086795
N	0.633801	-3.730078	-0.352422
C	-2.351993	-0.408860	0.449902
C	-3.571214	0.486271	0.042173
C	-0.981596	0.311419	0.420694
C	-2.317078	-1.682184	-0.427546
C	-3.777566	1.594409	1.083037
C	-3.396276	1.158543	-1.322646
C	-4.858624	-0.350936	-0.004951
C	-0.265630	0.552615	-0.915851
C	1.148362	1.007558	-0.679711
C	-0.263921	-3.031990	-1.004863
C	1.469031	2.359905	-0.653395
C	2.163583	0.086729	-0.436060
C	0.227822	-3.613609	0.924722
C	2.760923	2.791143	-0.394846
C	3.460558	0.498488	-0.177160
C	3.751653	1.853343	-0.157588
H	-0.301760	-0.275933	1.044186
H	-1.075051	1.264297	0.945753
H	-3.211662	-2.276234	-0.242716
H	-2.292680	-1.444697	-1.490956
H	-4.020655	1.195119	2.064994
H	-4.603158	2.236517	0.769468
H	-2.901137	2.235013	1.187533
H	-3.099968	0.467647	-2.114223
H	-2.668344	1.968233	-1.293674
H	-4.344048	1.602167	-1.632067
H	-4.992072	-0.942996	0.899483
H	-5.721474	0.311044	-0.095363
H	-4.894455	-1.021652	-0.865983
H	-0.782898	1.298307	-1.516802
H	-0.243686	-0.356545	-1.520082
H	-1.992653	-1.488344	2.028550
H	-0.300550	-2.877538	-2.072650
H	0.697073	3.096946	-0.841402
H	1.945351	-0.975487	-0.451587
H	0.739413	-4.069275	1.757601
H	2.995071	3.846640	-0.380778
H	4.239703	-0.228685	0.005015

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	1.729178
O2	C6	1.409256
O2	H37	0.967723
N3	C9	1.449833
N3	C15	1.337353
N3	N4	1.336403
N4	C18	1.312811
N5	C18	1.345169
N5	C15	1.311072
C6	C7	1.566526
C6	C8	1.548432
C6	C9	1.546767
C7	C12	1.536412
C7	C10	1.534258
C7	C11	1.531432
C8	C13	1.535297
C8	H22	1.093573
C8	H23	1.091969
C9	H25	1.089879
C9	H24	1.089650
C10	H27	1.091893
C10	H28	1.090606
C10	H26	1.087550
C11	H29	1.091664
C11	H31	1.091245
C11	H30	1.089184
C12	H34	1.092026
C12	H33	1.091285
C12	H32	1.089194
C13	C14	1.504031
C13	H36	1.091856
C13	H35	1.088469
C14	C17	1.392108
C14	C16	1.390095
C15	H38	1.079521
C16	C19	1.386290
C16	H39	1.083741
C17	C20	1.385178
C17	H40	1.084513
C18	H41	1.078445
C19	C21	1.384668
C19	H42	1.081248
C20	C21	1.385912
C20	H43	1.081219

Total SCF energy

	Value	Units
Total Energy	-1322.71220274	Eh
Nuclear Repulsion	1849.54386441	Eh
Electronic Energy	-3172.25606715	Eh
One Electron Energy	-5480.30615679	Eh
Two Electron Energy	2308.05008963	Eh
Potential Energy	-2640.89310656	Eh
Kinetic Energy	1318.18090382	Eh
Virial Ratio	2.00343754
Dispersion correction	-0.024406061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.44841	41.27038	-1.17804
y	0.67951	-0.56190	0.11761
z	-3.72884	2.85691	-0.87193
μ [Debye]			3.73727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71220274	Eh
Final Single Point Energy	-1322.73660881
Nuclear Repulsion	1849.54386441	Eh
Dispersion correction	-0.024406061	Eh

Report data

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