triticonazole_E_CONF1_gas

Title:	triticonazole_E_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467055
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_E_CONF1_gas
O	1.284325	-0.542828	1.411526
N	0.494423	1.818091	0.163629
N	-0.494230	1.411075	0.968713
N	-1.326484	2.909037	-0.374491
C	3.605286	-0.431843	0.541402
C	2.093445	-0.093336	0.348602
C	4.162708	-0.207753	-0.867121
C	1.783455	-0.656716	-1.034811
C	3.083164	-0.744143	-1.809511
C	1.887357	1.427801	0.358808
C	3.729663	-1.914806	0.915368
C	4.311070	0.400612	1.604411
C	0.615628	-1.016426	-1.569170
C	-0.043962	2.736437	-0.630092
C	-1.587857	2.065555	0.607856
C	-0.748092	-0.983413	-1.005757
C	-3.361467	-0.843550	-0.026317
C	-1.145532	-1.748236	0.089877
C	-1.714462	-0.205737	-1.642935
C	-3.010398	-0.123643	-1.159242
C	-2.435965	-1.674430	0.589473
Cl	-4.953618	-0.713991	0.610941
H	5.124729	-0.700757	-1.005989
H	4.343603	0.856674	-1.043376
H	3.284361	-1.782051	-2.082362
H	3.037562	-0.188737	-2.747403
H	2.448118	1.908814	-0.439764
H	2.213171	1.854555	1.308830
H	4.776149	-2.215605	0.871204
H	3.403867	-2.110911	1.939167
H	3.182879	-2.580831	0.243338
H	3.802400	0.344699	2.568676
H	5.323975	0.027763	1.757007
H	4.411091	1.451620	1.327593
H	1.370021	-1.496893	1.502839
H	0.529911	3.267536	-1.373858
H	-2.546056	1.908304	1.077753
H	-0.455251	-2.448214	0.540287
H	-1.452835	0.354817	-2.532156
H	-3.742465	0.493317	-1.662623
H	-2.729283	-2.279406	1.436666
H	0.655704	-1.349592	-2.604348
H	-0.340472	0.593920	1.558910

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H35	0.962248
O1	C6	1.409442
N2	N3	1.338379
N2	C14	1.327859
N2	C10	1.459687
N3	H43	1.019665
N3	C15	1.324606
N4	C14	1.319085
N4	C15	1.320902
C5	C7	1.531298
C5	C11	1.534438
C5	C6	1.561225
C5	C12	1.523516
C6	C10	1.535068
C6	C8	1.525556
C7	H24	1.093981
C7	H23	1.089872
C7	C9	1.530107
C8	C9	1.515601
C8	C13	1.333698
C9	H25	1.091870
C9	H26	1.090961
C10	H28	1.091245
C10	H27	1.087908
C11	H29	1.089754
C11	H30	1.092138
C11	H31	1.092788
C12	H34	1.091444
C12	H32	1.091640
C12	H33	1.090082
C13	C16	1.475892
C13	H42	1.088209
C14	H36	1.079159
C15	H37	1.078738
C16	C18	1.394033
C16	C19	1.394506
C17	C20	1.387456
C17	C21	1.387845
C17	Cl22	1.719834
C18	C21	1.385735
C18	H38	1.081354
C19	C20	1.385694
C19	H39	1.083228
C20	H40	1.081644
C21	H41	1.081558

Total SCF energy

	Value	Units
Total Energy	-1359.96588214	Eh
Nuclear Repulsion	2068.98860194	Eh
Electronic Energy	-3428.95448409	Eh
One Electron Energy	-5946.22439355	Eh
Two Electron Energy	2517.26990946	Eh
Potential Energy	-2715.29970501	Eh
Kinetic Energy	1355.33382287	Eh
Virial Ratio	2.00341765

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	41.14618	-39.03784	2.10835
y	-2.83369	3.89241	1.05872
z	-0.14697	0.50680	0.35983
μ [Debye]			6.06606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.96588214	Eh
Dispersion correction	-0.02850596	Eh
Final Single Point Energy	-1359.9943881	Eh
Nuclear Repulsion	2068.98860194	Eh

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