triticonazole_Z_CONF1_gas

Title:	triticonazole_Z_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466037
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H21ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
triticonazole_Z_CONF1_gas
Cl	-6.014184	-0.274328	-0.175891
O	2.570271	-0.109457	1.638990
N	2.372173	1.789336	-0.440839
N	2.227347	2.428598	0.723938
N	1.291564	3.656184	-0.809506
C	2.943069	-1.974035	0.015412
C	2.357303	-0.565796	0.321046
C	2.231987	-2.324852	-1.299178
C	0.903108	-0.700920	-0.086532
C	0.828463	-1.698096	-1.211748
C	3.043699	0.500414	-0.548614
C	2.500690	-2.946050	1.114529
C	4.461712	-2.010501	-0.102521
C	-0.092986	-0.093748	0.566436
C	-1.532356	-0.158443	0.327830
C	1.795555	2.561038	-1.351168
C	-2.388644	0.184871	1.377693
C	-2.110975	-0.521920	-0.890389
C	1.560850	3.549440	0.475207
C	-3.762405	0.146158	1.237048
C	-3.484411	-0.557540	-1.048238
C	-4.308655	-0.228981	0.018049
H	2.192715	-3.402498	-1.455694
H	2.783780	-1.922291	-2.153371
H	0.058885	-2.444274	-0.999923
H	0.546967	-1.241284	-2.163876
H	3.014617	0.234773	-1.603277
H	4.087781	0.637975	-0.261665
H	2.999765	-2.750223	2.065915
H	1.421105	-2.942136	1.280379
H	2.774291	-3.962657	0.832985
H	4.946737	-1.645413	0.804444
H	4.801320	-3.034795	-0.257462
H	4.837722	-1.432473	-0.948928
H	2.485149	1.948080	1.583750
H	0.172559	0.507456	1.433013
H	1.766202	2.303777	-2.398567
H	-1.972250	0.480373	2.333422
H	-1.496142	-0.757688	-1.746036
H	1.293312	4.258336	1.243362
H	-4.406503	0.407902	2.064719
H	-3.915379	-0.834699	-2.000124
H	2.129966	-0.705952	2.255069

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	C22	1.717119
O2	C7	1.410878
O2	H43	0.963965
N3	C16	1.325410
N3	C11	1.457355
N3	N4	1.336539
N4	H35	1.018153
N4	C19	1.327544
N5	C19	1.316965
N5	C16	1.321646
C6	C12	1.532505
C6	C13	1.523652
C6	C8	1.535206
C6	C7	1.555529
C7	C11	1.537612
C7	C9	1.516266
C8	H24	1.093699
C8	H23	1.089661
C8	C10	1.539593
C9	C10	1.505338
C9	C14	1.336873
C10	H25	1.092658
C10	H26	1.092916
C11	H27	1.087991
C11	H28	1.091499
C12	H29	1.092044
C12	H31	1.089777
C12	H30	1.092257
C13	H34	1.091744
C13	H33	1.090192
C13	H32	1.091386
C14	C15	1.460447
C14	H36	1.087619
C15	C17	1.397607
C15	C18	1.396772
C16	H37	1.078930
C17	H38	1.083570
C17	C20	1.381484
C18	H39	1.079693
C18	C21	1.382936
C19	H40	1.078968
C20	C22	1.387471
C20	H41	1.080931
C21	C22	1.387190
C21	H42	1.081035

Total SCF energy

	Value	Units
Total Energy	-1359.97097624	Eh
Nuclear Repulsion	1965.28804780	Eh
Electronic Energy	-3325.25902404	Eh
One Electron Energy	-5739.83125763	Eh
Two Electron Energy	2414.57223359	Eh
Potential Energy	-2715.29985631	Eh
Kinetic Energy	1355.32888007	Eh
Virial Ratio	2.00342507

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	36.74425	-32.72839	4.01587
y	-14.89432	16.20707	1.31276
z	0.20084	0.12152	0.32236
μ [Debye]			10.77027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.97097624	Eh
Dispersion correction	-0.02397044	Eh
Final Single Point Energy	-1359.99494669	Eh
Nuclear Repulsion	1965.2880478	Eh

Report data

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