diniconazole_Z_CONF6_gas

Title:	diniconazole_Z_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466478
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H18Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diniconazole_Z_CONF6_gas
Cl	1.399848	0.545691	-2.859065
Cl	5.345470	-0.016007	0.722720
O	-3.477544	1.064973	-0.645183
N	-1.242925	1.024206	0.722583
N	-0.993973	0.780901	2.020835
N	-1.092269	2.923028	1.640800
C	-3.669773	-1.288470	0.102650
C	-2.887263	-0.212174	-0.691934
C	-2.991498	-2.643050	-0.100125
C	-5.087809	-1.363160	-0.477613
C	-3.750362	-0.967193	1.593130
C	-1.454721	-0.003531	-0.257636
C	-0.397769	-0.610169	-0.784047
C	1.003372	-0.429085	-0.379392
C	-1.309877	2.312809	0.480450
C	1.933709	0.070261	-1.290327
C	1.458411	-0.811278	0.880510
C	-0.901588	1.944660	2.570944
C	3.269694	0.208950	-0.961220
C	2.791633	-0.688327	1.228196
C	3.689981	-0.175639	0.303790
H	-2.829062	-0.572461	-1.730001
H	-1.986334	-2.671137	0.321662
H	-3.565767	-3.427442	0.393023
H	-2.923508	-2.913178	-1.156611
H	-5.083323	-1.513871	-1.559894
H	-5.688191	-0.478263	-0.252036
H	-5.625964	-2.205227	-0.042536
H	-4.415856	-1.673766	2.090208
H	-4.149535	0.031503	1.777533
H	-2.781823	-1.048590	2.087219
H	-0.593597	-1.302613	-1.597162
H	-4.378367	1.011333	-0.976610
H	-1.495396	2.776390	-0.473514
H	0.763417	-1.238209	1.590541
H	-0.700849	2.127215	3.613456
H	3.973193	0.603274	-1.680923
H	3.133927	-1.003612	2.203660
H	-1.074487	3.921706	1.792674

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.723943
Cl2	C21	1.715118
O3	C8	1.407736
O3	H33	0.961355
N4	C15	1.312863
N4	N5	1.344110
N4	C12	1.435942
N5	C18	1.290539
N6	C15	1.328959
N6	C18	1.363353
N6	H39	1.010317
C7	C9	1.528418
C7	C10	1.533985
C7	C11	1.526841
C7	C8	1.549871
C8	H22	1.100353
C8	C12	1.511398
C9	H25	1.092591
C9	H24	1.090069
C9	H23	1.090435
C10	H28	1.089945
C10	H26	1.092733
C10	H27	1.092880
C11	H31	1.090329
C11	H30	1.091209
C11	H29	1.090511
C12	C13	1.327504
C13	C14	1.469603
C13	H32	1.085810
C14	C16	1.394516
C14	C17	1.393013
C15	H34	1.076741
C16	C19	1.382896
C17	C20	1.383287
C17	H35	1.081402
C18	H36	1.077244
C19	H37	1.080914
C19	C21	1.387372
C20	H38	1.080787
C20	C21	1.387229

Total SCF energy

	Value	Units
Total Energy	-1742.15033172	Eh
Nuclear Repulsion	1994.60406407	Eh
Electronic Energy	-3736.75439579	Eh
One Electron Energy	-6330.48367200	Eh
Two Electron Energy	2593.72927621	Eh
Potential Energy	-3479.44090340	Eh
Kinetic Energy	1737.29057168	Eh
Virial Ratio	2.00279732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-45.99455	43.33645	-2.65810
y	-11.24061	13.82139	2.58078
z	8.52020	-7.00357	1.51663
μ [Debye]			10.17549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.15033172	Eh
Dispersion correction	-0.02249345	Eh
Final Single Point Energy	-1742.17282517	Eh
Nuclear Repulsion	1994.60406407	Eh

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