tebuconazole_CONF25_gas

Title:	tebuconazole_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206563
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_CONF25_gas
Cl	5.042740	2.586144	-1.606515
O	-2.558399	-0.271932	1.774483
N	-1.303154	-2.524049	0.505257
N	-0.245499	-2.794042	-0.266578
N	0.065432	-3.612886	1.796931
C	-2.396310	-0.282038	0.369829
C	-3.602773	0.455166	-0.313762
C	-1.049805	0.347051	-0.063917
C	-2.430863	-1.775173	0.009406
C	-3.399590	0.581609	-1.827455
C	-4.921062	-0.286330	-0.059550
C	-3.752731	1.864343	0.276296
C	0.089993	0.325888	0.962055
C	1.343127	0.888061	0.349743
C	-1.099770	-3.017624	1.733911
C	1.757042	2.188300	0.611468
C	2.099297	0.123387	-0.535030
C	0.548847	-3.446415	0.550019
C	2.891496	2.720003	0.016129
C	3.235075	0.636322	-1.137956
C	3.625332	1.936886	-0.857568
H	-1.197010	1.391953	-0.346685
H	-0.708259	-0.146001	-0.976933
H	-3.331372	-2.230487	0.420897
H	-2.449507	-1.914864	-1.069316
H	-2.531406	1.186441	-2.088162
H	-4.270431	1.062073	-2.276602
H	-3.287245	-0.386023	-2.318778
H	-5.067174	-0.501295	0.999322
H	-4.988712	-1.224476	-0.612169
H	-5.760828	0.327734	-0.388896
H	-4.058555	1.841087	1.323600
H	-2.845237	2.465235	0.194885
H	-4.532718	2.406119	-0.260239
H	0.283266	-0.679249	1.334959
H	-0.171730	0.925756	1.837501
H	-2.368637	0.606350	2.112856
H	-1.815501	-2.918208	2.534176
H	1.188747	2.804074	1.298795
H	1.789672	-0.890927	-0.758054
H	1.507834	-3.823627	0.230619
H	3.202146	3.732744	0.232692
H	3.815145	0.029759	-1.819655

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	1.729596
O2	C6	1.414011
O2	H37	0.960149
N3	C9	1.441670
N3	C15	1.339616
N3	N4	1.336884
N4	C18	1.312786
N5	C18	1.347662
N5	C15	1.309963
C6	C7	1.570452
C6	C8	1.548213
C6	C9	1.536408
C7	C12	1.535069
C7	C11	1.533729
C7	C10	1.532494
C8	C13	1.533690
C8	H22	1.092450
C8	H23	1.092407
C9	H24	1.089749
C9	H25	1.087889
C10	H27	1.091303
C10	H28	1.091023
C10	H26	1.089740
C11	H31	1.091215
C11	H30	1.090909
C11	H29	1.090307
C12	H33	1.091441
C12	H32	1.091290
C12	H34	1.090766
C13	C14	1.503765
C13	H36	1.093044
C13	H35	1.089363
C14	C17	1.392603
C14	C16	1.389405
C15	H38	1.078229
C16	C19	1.387127
C16	H39	1.083769
C17	C20	1.384418
C17	H40	1.083716
C18	H41	1.078870
C19	C21	1.383884
C19	H42	1.081225
C20	C21	1.386501
C20	H43	1.081255

Total SCF energy

	Value	Units
Total Energy	-1322.71216807	Eh
Nuclear Repulsion	1845.78294130	Eh
Electronic Energy	-3168.49510937	Eh
One Electron Energy	-5473.00469845	Eh
Two Electron Energy	2304.50958908	Eh
Potential Energy	-2640.89934105	Eh
Kinetic Energy	1318.18717298	Eh
Virial Ratio	2.00343274
Dispersion correction	-0.024220451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.73240	39.92883	-1.80357
y	-0.05588	0.85710	0.80121
z	1.78825	-1.86377	-0.07552
μ [Debye]			5.01998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71216807	Eh
Final Single Point Energy	-1322.73638853
Nuclear Repulsion	1845.7829413	Eh
Dispersion correction	-0.024220451	Eh

Report data

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