difenoconazole_RR_CONF84_gas

Title:	difenoconazole_RR_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466248
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
difenoconazole_RR_CONF84_gas
Cl	2.574565	-2.267351	-1.943513
Cl	-6.732271	1.225683	1.750845
O	3.727729	0.500254	-1.983167
O	3.126795	1.930709	-0.393916
O	-2.158673	-1.543281	-0.629295
N	3.439007	-0.114784	1.576954
N	3.235722	1.033080	2.233236
N	2.474851	-0.573989	3.487267
C	3.107592	0.573561	-0.756370
C	3.443897	1.699077	-2.705444
C	4.013877	-0.164775	0.243014
C	3.022407	2.686322	-1.598467
C	1.689827	0.018166	-0.734877
C	2.388134	1.490120	-3.769219
C	1.367874	-1.244810	-1.242466
C	0.649361	0.747224	-0.167906
C	0.081039	-1.741497	-1.197459
C	-0.650555	0.274226	-0.108207
C	-0.939565	-0.981751	-0.629591
C	2.962573	-1.070012	2.363118
C	2.645153	0.727480	3.382271
C	-3.216760	-0.865921	-0.062251
C	-3.510608	-1.061556	1.276425
C	-3.993867	-0.033334	-0.849048
C	-4.599083	-0.413987	1.838262
C	-5.082943	0.614023	-0.287803
C	-5.379330	0.422538	1.053668
H	4.382434	2.007058	-3.170451
H	5.008883	0.282612	0.263028
H	4.110693	-1.215473	-0.021814
H	3.682900	3.549284	-1.518658
H	1.997183	3.040429	-1.741225
H	2.237800	2.414106	-4.329103
H	1.430067	1.195894	-3.339828
H	2.697182	0.723410	-4.477764
H	0.844157	1.733443	0.231209
H	-0.143775	-2.718495	-1.604039
H	-1.423290	0.887220	0.334234
H	2.990929	-2.113440	2.088576
H	2.360383	1.469584	4.112177
H	-2.906965	-1.730368	1.876083
H	-3.763744	0.097622	-1.898345
H	-4.845010	-0.566939	2.879771
H	-5.702797	1.259338	-0.894259
H	3.417410	1.921450	1.775606

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	C15	1.730075
Cl2	C27	1.720915
O3	C9	1.376581
O3	C10	1.428083
O4	C12	1.425760
O4	C9	1.404846
O5	C22	1.378370
O5	C19	1.342215
N6	C11	1.453400
N6	C20	1.325709
N6	N7	1.337768
N7	C21	1.327571
N7	H45	1.015695
N8	C21	1.316757
N8	C20	1.321977
C9	C11	1.537940
C9	C13	1.522821
C10	C12	1.541981
C10	H28	1.091758
C10	C14	1.513247
C11	H29	1.091143
C11	H30	1.087876
C12	H32	1.094009
C12	H31	1.089644
C13	C16	1.391241
C13	C15	1.398717
C14	H33	1.090789
C14	H35	1.088757
C14	H34	1.090338
C15	C17	1.380097
C16	C18	1.384584
C16	H36	1.081604
C17	H37	1.081838
C17	C19	1.393313
C18	H38	1.081034
C18	C19	1.390268
C20	H39	1.079314
C21	H40	1.079155
C22	C23	1.384440
C22	C24	1.384249
C23	H41	1.082259
C23	C25	1.385563
C24	H42	1.082188
C24	C26	1.385696
C25	H43	1.081025
C25	C27	1.387136
C26	H44	1.080944
C26	C27	1.387104

Total SCF energy

	Value	Units
Total Energy	-2045.03923791	Eh
Nuclear Repulsion	2799.99030350	Eh
Electronic Energy	-4845.02954141	Eh
One Electron Energy	-8345.72771346	Eh
Two Electron Energy	3500.69817205	Eh
Potential Energy	-4084.10950581	Eh
Kinetic Energy	2039.07026791	Eh
Virial Ratio	2.00292730

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	19.36894	-14.93346	4.43548
y	12.38385	-10.71543	1.66842
z	-8.25761	9.74590	1.48829
μ [Debye]			12.62536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.03923791	Eh
Dispersion correction	-0.02648643	Eh
Final Single Point Energy	-2045.06572434	Eh
Nuclear Repulsion	2799.9903035	Eh

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