triticonazole_Z_CONF20_gas

Title:	triticonazole_Z_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205599
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_CONF20_gas
Cl	6.500500	1.818748	0.051450
O	-1.646725	-0.695327	1.561444
N	-3.069543	-2.198921	-0.544578
N	-3.507903	-2.549433	0.667118
N	-4.912654	-3.298175	-0.900493
C	-2.580233	0.957185	-0.037564
C	-1.640813	-0.258874	0.239317
C	-1.988741	1.532148	-1.330634
C	-0.280464	0.314891	-0.130596
C	-0.467499	1.348230	-1.209001
C	-1.830604	-1.465248	-0.713786
C	-2.404824	1.970013	1.099471
C	-4.066204	0.647892	-0.176353
C	0.830012	-0.043620	0.515533
C	2.200769	0.430557	0.335886
C	-3.919773	-2.658137	-1.468365
C	3.113136	0.197496	1.369804
C	2.675311	1.093282	-0.799180
C	-4.618125	-3.201279	0.407158
C	4.427352	0.620019	1.296430
C	3.989681	1.518932	-0.889934
C	4.861196	1.286032	0.161289
H	-2.271146	2.576009	-1.475492
H	-2.374019	0.991181	-2.199845
H	0.031923	2.280151	-0.930864
H	-0.029524	1.042527	-2.163057
H	-0.998372	-2.151140	-0.540972
H	-1.784318	-1.157801	-1.758693
H	-2.805404	1.589398	2.037649
H	-1.360749	2.231396	1.277420
H	-2.941012	2.889406	0.856530
H	-4.627486	1.579489	-0.271085
H	-4.299107	0.052142	-1.058888
H	-4.457293	0.126906	0.698517
H	-2.362126	-1.339347	1.677759
H	0.704960	-0.753478	1.326986
H	-3.778572	-2.504049	-2.527273
H	2.780565	-0.323170	2.259364
H	2.026926	1.265668	-1.644789
H	-5.228973	-3.620298	1.190973
H	5.109837	0.431738	2.113566
H	4.336763	2.025277	-1.780070

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	1.727185
O2	C7	1.392317
O2	H35	0.969582
N3	C11	1.449785
N3	C16	1.336844
N3	N4	1.335375
N4	C19	1.313421
N5	C19	1.343907
N5	C16	1.310702
C6	C7	1.561401
C6	C8	1.533778
C6	C12	1.532787
C6	C13	1.524150
C7	C11	1.549117
C7	C9	1.522035
C8	C10	1.537139
C8	H24	1.093898
C8	H23	1.091046
C9	C10	1.505234
C9	C14	1.333855
C10	H26	1.093389
C10	H25	1.093279
C11	H27	1.092210
C11	H28	1.090182
C12	H31	1.091697
C12	H30	1.090908
C12	H29	1.088811
C13	H32	1.091735
C13	H34	1.090768
C13	H33	1.089968
C14	C15	1.461537
C14	H36	1.085354
C15	C17	1.398470
C15	C18	1.397415
C16	H37	1.079336
C17	C20	1.382416
C17	H38	1.083057
C18	C21	1.384551
C18	H39	1.079433
C19	H40	1.078461
C20	C22	1.385763
C20	H41	1.081178
C21	C22	1.385226
C21	H42	1.081292

Total SCF energy

	Value	Units
Total Energy	-1359.59948700	Eh
Nuclear Repulsion	1896.72707045	Eh
Electronic Energy	-3256.32655745	Eh
One Electron Energy	-5624.11416111	Eh
Two Electron Energy	2367.78760366	Eh
Potential Energy	-2714.58277002	Eh
Kinetic Energy	1354.98328301	Eh
Virial Ratio	2.00340683
Dispersion correction	-0.022830332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.53892	31.12803	-0.41089
y	4.31887	-4.10903	0.20985
z	-2.61730	1.83066	-0.78665
μ [Debye]			2.31803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.599487	Eh
Final Single Point Energy	-1359.62231733
Nuclear Repulsion	1896.72707045	Eh
Dispersion correction	-0.022830332	Eh

Report data

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