triticonazole_Z_CONF6_gas

Title:	triticonazole_Z_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432670
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_Z_CONF6_gas
Cl	5.920886	0.444803	-0.225444
O	-2.643799	0.161339	1.729056
N	-2.324999	-1.859975	-0.359263
N	-1.477402	-2.174633	-1.343620
N	-1.302311	-3.645476	0.338420
C	-3.004533	1.879522	-0.031293
C	-2.430778	0.493791	0.385295
C	-2.295581	2.128561	-1.371944
C	-0.977651	0.612337	-0.018370
C	-0.913841	1.450125	-1.263740
C	-3.091959	-0.645363	-0.413567
C	-2.565267	2.937385	0.985533
C	-4.523366	1.907884	-0.144428
C	0.019894	0.096183	0.700657
C	1.454986	0.175815	0.428876
C	-2.199331	-2.741247	0.641972
C	2.348674	0.129685	1.501328
C	1.990863	0.271713	-0.856183
C	-0.889091	-3.251926	-0.883550
C	3.715871	0.215635	1.312937
C	3.357592	0.355169	-1.061876
C	4.215284	0.336164	0.025532
H	-2.216441	3.194400	-1.590425
H	-2.869964	1.693827	-2.193225
H	-0.095780	2.171882	-1.210637
H	-0.722815	0.827776	-2.141504
H	-3.194133	-0.389345	-1.466122
H	-4.091094	-0.834592	-0.017564
H	-1.484285	2.946746	1.143754
H	-2.846309	3.930498	0.632481
H	-3.051573	2.798543	1.952949
H	-4.994378	1.609453	0.793893
H	-4.870789	2.915660	-0.378118
H	-4.898238	1.253969	-0.933249
H	-2.082433	0.720383	2.274515
H	-0.237831	-0.447440	1.605618
H	-2.775263	-2.685070	1.551954
H	1.964640	0.029053	2.509176
H	1.339210	0.243032	-1.717016
H	-0.137194	-3.776368	-1.451970
H	4.389207	0.185189	2.158205
H	3.754149	0.421381	-2.065582

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	1.727388
O2	C7	1.400570
O2	H35	0.961867
N3	N4	1.336559
N3	C11	1.437518
N3	C16	1.339740
N4	C19	1.310853
N5	C19	1.348645
N5	C16	1.309358
C6	C12	1.531654
C6	C13	1.523305
C6	C8	1.536873
C6	C7	1.556596
C7	C11	1.540459
C7	C9	1.512804
C8	H24	1.092434
C8	H23	1.090876
C8	C10	1.543110
C9	C10	1.502301
C9	C14	1.333608
C10	H25	1.092235
C10	H26	1.092831
C11	H27	1.088052
C11	H28	1.091282
C12	H29	1.092540
C12	H30	1.090827
C12	H31	1.091634
C13	H32	1.091494
C13	H33	1.091296
C13	H34	1.091042
C14	C15	1.462770
C14	H36	1.086693
C15	C17	1.396768
C15	C18	1.395614
C16	H37	1.078388
C17	C20	1.382789
C17	H38	1.083220
C18	H39	1.080050
C18	C21	1.384638
C19	H40	1.078652
C20	H41	1.081104
C20	C22	1.386128
C21	C22	1.385082
C21	H42	1.081234

Total SCF energy

	Value	Units
Total Energy	-1359.59980492	Eh
Nuclear Repulsion	1955.27982968	Eh
Electronic Energy	-3314.87963460	Eh
One Electron Energy	-5741.45597825	Eh
Two Electron Energy	2426.57634366	Eh
Potential Energy	-2714.60374387	Eh
Kinetic Energy	1355.00393895	Eh
Virial Ratio	2.00339177
Dispersion correction	-0.024008238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.18345	33.99166	-1.19179
y	14.91286	-13.40441	1.50845
z	-0.14784	0.26740	0.11956
μ [Debye]			4.89590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59980492	Eh
Final Single Point Energy	-1359.62381316
Nuclear Repulsion	1955.27982968	Eh
Dispersion correction	-0.024008238	Eh

Report data

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