triticonazole_Z_CONF14_gas

Title:	triticonazole_Z_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432675
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_CONF14_gas
Cl	5.861094	0.588539	-0.406370
O	-2.756338	0.238658	1.656058
N	-2.317824	-1.916224	-0.353206
N	-2.262932	-2.469999	0.861029
N	-0.977927	-3.614727	-0.567204
C	-2.901267	1.847059	-0.150753
C	-2.410482	0.453887	0.324901
C	-2.080242	2.059868	-1.435671
C	-0.924100	0.538149	0.043970
C	-0.725536	1.359464	-1.203204
C	-3.009708	-0.667566	-0.559430
C	-2.510896	2.899767	0.890811
C	-4.403325	1.923179	-0.394056
C	0.025117	0.059787	0.838151
C	1.466671	0.183212	0.538779
C	-1.535865	-2.604871	-1.189410
C	2.259862	1.106328	1.215506
C	2.065195	-0.621025	-0.426854
C	-1.449342	-3.486619	0.685602
C	3.608854	1.239212	0.928571
C	3.414549	-0.504250	-0.721537
C	4.178105	0.430943	-0.042525
H	-1.962934	3.121321	-1.657777
H	-2.597939	1.630008	-2.297539
H	0.090277	2.070701	-1.064913
H	-0.437103	0.745142	-2.060322
H	-2.934574	-0.433283	-1.621173
H	-4.065466	-0.805439	-0.320751
H	-1.443328	2.885779	1.115721
H	-2.756618	3.894625	0.514813
H	-3.045492	2.754355	1.828063
H	-4.962557	1.660714	0.505143
H	-4.689813	2.938433	-0.673409
H	-4.734344	1.269980	-1.203839
H	-2.633010	-0.698714	1.864628
H	-0.246117	-0.431112	1.767700
H	-1.412729	-2.345454	-2.229846
H	1.813638	1.738435	1.972881
H	1.469282	-1.363901	-0.942424
H	-1.194496	-4.158422	1.489870
H	4.212859	1.965476	1.454754
H	3.869113	-1.138948	-1.469600

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	1.729067
O2	C7	1.392092
O2	H35	0.968183
N3	C16	1.336013
N3	C11	1.442352
N3	N4	1.335682
N4	C19	1.313857
N5	C16	1.310818
N5	C19	1.344681
C6	C12	1.531483
C6	C13	1.523538
C6	C8	1.539605
C6	C7	1.551788
C7	C11	1.548796
C7	C9	1.515042
C8	H24	1.093438
C8	H23	1.090768
C8	C10	1.542671
C9	C10	1.506462
C9	C14	1.326863
C10	H25	1.091116
C10	H26	1.093269
C11	H27	1.089877
C11	H28	1.091147
C12	H29	1.091092
C12	H30	1.091557
C12	H31	1.088751
C13	H34	1.091783
C13	H33	1.091263
C13	H32	1.090957
C14	C15	1.477476
C14	H36	1.085639
C15	C18	1.391932
C15	C17	1.392571
C16	H37	1.079336
C17	C20	1.385557
C17	H38	1.082724
C18	H39	1.082954
C18	C21	1.386085
C19	H40	1.078477
C20	C22	1.385775
C20	H41	1.081272
C21	C22	1.385157
C21	H42	1.081235

Total SCF energy

	Value	Units
Total Energy	-1359.59860462	Eh
Nuclear Repulsion	1959.14199589	Eh
Electronic Energy	-3318.74060050	Eh
One Electron Energy	-5749.08846942	Eh
Two Electron Energy	2430.34786891	Eh
Potential Energy	-2714.59609902	Eh
Kinetic Energy	1354.99749440	Eh
Virial Ratio	2.00339566
Dispersion correction	-0.024543373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.81848	32.76426	-1.05422
y	13.37490	-12.80109	0.57382
z	-2.28831	1.55416	-0.73415
μ [Debye]			3.57629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59860462	Eh
Final Single Point Energy	-1359.62314799
Nuclear Repulsion	1959.14199589	Eh
Dispersion correction	-0.024543373	Eh

Report data

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