tebuconazole_CONF74_gas

Title:	tebuconazole_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206531
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_CONF74_gas
Cl	5.286187	2.777115	-0.056115
O	-2.455045	-0.906856	1.912004
N	-1.270483	-2.649279	-0.179661
N	-0.912094	-3.079301	1.033559
N	0.340721	-4.069936	-0.529649
C	-2.239243	-0.477479	0.588160
C	-3.406900	0.529546	0.301973
C	-0.828259	0.157373	0.502645
C	-2.351022	-1.696967	-0.354401
C	-4.757375	-0.202250	0.273598
C	-3.479082	1.579202	1.419319
C	-3.246346	1.274800	-1.025376
C	-0.146580	0.317371	-0.863789
C	1.216064	0.930025	-0.698548
C	-0.514267	-3.257150	-1.100632
C	2.327821	0.135643	-0.436632
C	1.392673	2.308201	-0.754145
C	0.059134	-3.924598	0.777321
C	3.580407	0.693537	-0.237368
C	2.637362	2.884897	-0.557758
C	3.727140	2.069927	-0.298947
H	-0.160040	-0.447325	1.122053
H	-0.852740	1.130446	0.997254
H	-3.289602	-2.218570	-0.167515
H	-2.340979	-1.399466	-1.403235
H	-5.568288	0.528019	0.265570
H	-4.893978	-0.834736	1.149954
H	-4.887928	-0.815927	-0.620072
H	-2.554515	2.148238	1.522337
H	-3.707807	1.134751	2.385069
H	-4.267558	2.297475	1.186578
H	-3.090590	0.611691	-1.878981
H	-4.154195	1.843813	-1.233008
H	-2.426718	1.992926	-0.999773
H	-0.738522	0.932931	-1.539482
H	-0.032966	-0.650996	-1.353179
H	-1.873027	-1.660257	2.087025
H	-0.619688	-3.080834	-2.160502
H	2.218674	-0.942223	-0.391373
H	0.542998	2.949211	-0.959022
H	0.577042	-4.452816	1.562102
H	4.436223	0.063169	-0.039112
H	2.759767	3.958001	-0.608613

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	1.729078
O2	C6	1.408367
O2	H37	0.967983
N3	C9	1.450861
N3	C15	1.337743
N3	N4	1.336138
N4	C18	1.312809
N5	C18	1.344836
N5	C15	1.310590
C6	C7	1.568255
C6	C8	1.549589
C6	C9	1.545337
C7	C10	1.536266
C7	C11	1.534748
C7	C12	1.530698
C8	C13	1.535392
C8	H22	1.093546
C8	H23	1.091837
C9	H25	1.090257
C9	H24	1.089921
C10	H28	1.091920
C10	H26	1.091301
C10	H27	1.089357
C11	H31	1.091686
C11	H29	1.090522
C11	H30	1.087440
C12	H32	1.092069
C12	H33	1.091365
C12	H34	1.090023
C13	C14	1.503146
C13	H36	1.090938
C13	H35	1.088977
C14	C16	1.391275
C14	C17	1.390558
C15	H38	1.079595
C16	C19	1.385613
C16	H39	1.084323
C17	C20	1.385784
C17	H40	1.083889
C18	H41	1.078482
C19	C21	1.385558
C19	H42	1.081245
C20	C21	1.385199
C20	H43	1.081259

Total SCF energy

	Value	Units
Total Energy	-1322.71218000	Eh
Nuclear Repulsion	1840.28710353	Eh
Electronic Energy	-3162.99928352	Eh
One Electron Energy	-5461.78089092	Eh
Two Electron Energy	2298.78160740	Eh
Potential Energy	-2640.89390780	Eh
Kinetic Energy	1318.18172781	Eh
Virial Ratio	2.00343689
Dispersion correction	-0.023974200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.83133	39.69391	-1.13742
y	-0.25232	0.37531	0.12299
z	-1.05823	0.25527	-0.80297
μ [Debye]			3.55271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71218	Eh
Final Single Point Energy	-1322.7361542
Nuclear Repulsion	1840.28710353	Eh
Dispersion correction	-0.023974200	Eh

Report data

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