tebuconazole_CONF5_gas

Title:	tebuconazole_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465753
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_CONF5_gas
Cl	-4.822381	-0.492185	-0.572250
O	1.517404	0.266091	-1.260489
N	0.705916	-1.598264	0.624681
N	-0.193988	-1.539562	-0.364489
N	-1.105792	-2.641693	1.277415
C	2.205880	0.301163	-0.016351
C	3.714355	0.653604	-0.258839
C	1.533072	1.268891	1.001873
C	2.088660	-1.145695	0.482903
C	4.532299	0.536329	1.032283
C	4.348322	-0.268024	-1.309604
C	3.820240	2.095198	-0.777014
C	0.454673	2.216121	0.459858
C	-0.873018	1.563476	0.182594
C	0.121115	-2.284823	1.600956
C	-1.613513	1.021392	1.230367
C	-1.412552	1.496640	-1.098330
C	-1.285855	-2.156783	0.061316
C	-2.834603	0.404840	1.011280
C	-2.632078	0.880361	-1.340081
C	-3.334721	0.325783	-0.280952
H	2.300147	1.880017	1.474773
H	1.096078	0.702885	1.829661
H	2.589846	-1.840315	-0.191125
H	2.532346	-1.248525	1.470844
H	5.559614	0.845714	0.840218
H	4.589479	-0.488617	1.403380
H	4.163527	1.165976	1.842086
H	5.359682	0.075858	-1.526598
H	3.802982	-0.275667	-2.252237
H	4.449808	-1.300073	-0.970000
H	3.351271	2.239226	-1.754152
H	3.406974	2.833559	-0.089566
H	4.869510	2.353662	-0.918370
H	0.807829	2.755596	-0.422696
H	0.306808	2.991682	1.215276
H	-0.004459	-0.923943	-1.157054
H	0.623096	-2.517801	2.527712
H	-1.245452	1.094429	2.247537
H	-0.888168	1.950020	-1.931281
H	-2.183450	-2.241718	-0.531242
H	-3.398880	-0.004359	1.838240
H	-3.039547	0.845739	-2.341531
H	1.616286	1.105169	-1.720161

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	1.722515
O2	C6	1.422360
O2	H44	0.961836
N3	C15	1.329086
N3	N4	1.338555
N3	C9	1.461814
N4	C18	1.324555
N4	H37	1.021307
N5	C18	1.321536
N5	C15	1.318080
C6	C9	1.535055
C6	C8	1.557546
C6	C7	1.567964
C7	C10	1.532900
C7	C12	1.535549
C7	C11	1.534738
C8	H23	1.093874
C8	H22	1.088813
C8	C13	1.534265
C9	H24	1.089953
C9	H25	1.087869
C10	H28	1.090059
C10	H26	1.089947
C10	H27	1.091557
C11	H29	1.090041
C11	H31	1.091217
C11	H30	1.089041
C12	H33	1.090207
C12	H34	1.089841
C12	H32	1.093378
C13	C14	1.505186
C13	H36	1.092710
C13	H35	1.093002
C14	C16	1.392845
C14	C17	1.391521
C15	H38	1.079417
C16	C19	1.385351
C16	H39	1.084176
C17	H40	1.083669
C17	C20	1.387619
C18	H41	1.078896
C19	H42	1.081534
C19	C21	1.387887
C20	H43	1.081726
C20	C21	1.386729

Total SCF energy

	Value	Units
Total Energy	-1323.08260785	Eh
Nuclear Repulsion	1975.86179080	Eh
Electronic Energy	-3298.94439864	Eh
One Electron Energy	-5710.94563703	Eh
Two Electron Energy	2412.00123839	Eh
Potential Energy	-2641.61180242	Eh
Kinetic Energy	1318.52919457	Eh
Virial Ratio	2.00345340

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	45.16373	-42.73481	2.42892
y	11.82866	-12.31407	-0.48541
z	1.20751	-1.01503	0.19248
μ [Debye]			6.31488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.08260785	Eh
Dispersion correction	-0.02916487	Eh
Final Single Point Energy	-1323.11177272	Eh
Nuclear Repulsion	1975.8617908	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License