triticonazole_Z_CONF27_gas

Title:	triticonazole_Z_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205596
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF27_gas
Cl	6.533144	1.656931	0.024065
O	-1.733413	-0.512622	1.592265
N	-2.972007	-2.219713	-0.481427
N	-3.460485	-2.515315	0.725650
N	-4.739657	-3.428804	-0.862154
C	-2.675657	0.979114	-0.153484
C	-1.686422	-0.159715	0.245361
C	-2.041237	1.513957	-1.442152
C	-0.335967	0.457553	-0.100145
C	-0.528495	1.475411	-1.191881
C	-1.763989	-1.433959	-0.633446
C	-2.624773	2.060385	0.932086
C	-4.131372	0.575722	-0.357611
C	0.776055	0.094006	0.542089
C	2.158687	0.529330	0.361271
C	-3.746954	-2.777602	-1.417103
C	2.599356	1.460113	-0.584909
C	3.127414	-0.034008	1.198994
C	-4.522815	-3.236828	0.450352
C	3.934933	1.808362	-0.688050
C	4.465372	0.300961	1.106479
C	4.865932	1.226790	0.156961
H	-2.398351	2.515228	-1.687871
H	-2.309240	0.878434	-2.291624
H	-0.165739	2.453906	-0.864661
H	0.030701	1.228434	-2.098398
H	-0.909564	-2.061735	-0.371802
H	-1.672211	-1.192115	-1.692289
H	-1.607988	2.372071	1.175159
H	-3.172976	2.943093	0.597638
H	-3.082248	1.715593	1.857984
H	-4.279739	-0.069534	-1.223513
H	-4.541348	0.070117	0.517529
H	-4.738834	1.467201	-0.524808
H	-2.427031	-1.178347	1.717504
H	0.646651	-0.635130	1.336390
H	-3.555081	-2.682848	-2.475039
H	1.904995	1.929822	-1.263450
H	2.821845	-0.756716	1.945602
H	-5.157729	-3.635664	1.225497
H	4.250936	2.531253	-1.427476
H	5.191105	-0.153509	1.766552

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	C22	1.726927
O2	C7	1.393163
O2	H35	0.969526
N3	C11	1.449078
N3	C16	1.336889
N3	N4	1.335300
N4	C19	1.313360
N5	C19	1.344079
N5	C16	1.310531
C6	C7	1.560319
C6	C12	1.533036
C6	C8	1.532714
C6	C13	1.524303
C7	C11	1.549844
C7	C9	1.524507
C8	C10	1.533789
C8	H24	1.094220
C8	H23	1.091078
C9	C10	1.504988
C9	C14	1.334625
C10	H25	1.093671
C10	H26	1.093376
C11	H27	1.092063
C11	H28	1.089982
C12	H30	1.091584
C12	H29	1.090910
C12	H31	1.088785
C13	H34	1.091650
C13	H33	1.090682
C13	H32	1.090025
C14	C15	1.460778
C14	H36	1.085955
C15	C18	1.399129
C15	C17	1.398500
C16	H37	1.079362
C17	C20	1.384081
C17	H38	1.078509
C18	C21	1.382351
C18	H39	1.083099
C19	H40	1.078441
C20	C22	1.385290
C20	H41	1.081286
C21	C22	1.385349
C21	H42	1.081170

Total SCF energy

	Value	Units
Total Energy	-1359.59918934	Eh
Nuclear Repulsion	1895.96141989	Eh
Electronic Energy	-3255.56060923	Eh
One Electron Energy	-5622.54325502	Eh
Two Electron Energy	2366.98264580	Eh
Potential Energy	-2714.58480295	Eh
Kinetic Energy	1354.98561361	Eh
Virial Ratio	2.00340489
Dispersion correction	-0.022759949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.27627	31.88126	-0.39501
y	4.86813	-4.65382	0.21431
z	-3.28169	2.47578	-0.80591
μ [Debye]			2.34542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59918934	Eh
Final Single Point Energy	-1359.62194929
Nuclear Repulsion	1895.96141989	Eh
Dispersion correction	-0.022759949	Eh

Report data

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