difenoconazole_RR_CONF24_gas

Title:	difenoconazole_RR_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466341
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_CONF24_gas
Cl	-0.567083	1.410410	1.292846
Cl	7.210324	1.996621	1.367204
O	-3.257488	-1.480103	-0.875867
O	-2.985911	-0.271851	0.970452
O	3.032551	-1.535993	-0.711335
N	-4.224624	1.215186	-0.955847
N	-5.151782	0.930008	-1.879489
N	-6.063330	1.848403	-0.127805
C	-2.516257	-0.433664	-0.334471
C	-3.754453	-2.303122	0.183377
C	-2.832122	0.838112	-1.131762
C	-3.245802	-1.583787	1.435801
C	-1.021227	-0.697348	-0.394050
C	-3.289865	-3.735979	0.062056
C	-0.086829	0.071360	0.296590
C	-0.524959	-1.722460	-1.198803
C	1.274093	-0.173788	0.217803
C	0.824056	-1.988789	-1.297127
C	1.733250	-1.214212	-0.582385
C	-4.757144	1.759772	0.113427
C	-6.270812	1.323729	-1.368973
C	3.994792	-0.688769	-0.210005
C	4.636464	-1.016131	0.971606
C	4.335818	0.455936	-0.912370
C	5.634952	-0.186781	1.458910
C	5.329810	1.286665	-0.423986
C	5.973546	0.962783	0.761647
H	-4.848416	-2.268950	0.133882
H	-2.673187	0.666299	-2.193542
H	-2.207414	1.669775	-0.811850
H	-3.978937	-1.533342	2.239811
H	-2.331615	-2.045774	1.825045
H	-2.204848	-3.815103	0.133293
H	-3.608851	-4.177671	-0.880988
H	-3.722665	-4.334401	0.864733
H	-1.215888	-2.326972	-1.769212
H	1.960196	0.444001	0.780749
H	1.182998	-2.791850	-1.926216
H	-4.236697	2.078392	1.001593
H	-7.233160	1.255334	-1.848589
H	4.369586	-1.919551	1.503992
H	3.839391	0.693275	-1.844337
H	6.147006	-0.436181	2.377636
H	5.608807	2.178445	-0.967323
H	-6.756674	2.237854	0.495692

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	1.736728
Cl2	C27	1.721958
O3	C10	1.430501
O3	C9	1.391965
O4	C12	1.416075
O4	C9	1.396274
O5	C19	1.344751
O5	C22	1.376600
N6	N7	1.339426
N6	C11	1.453338
N6	C20	1.312821
N7	C21	1.291461
N8	C20	1.331229
N8	H45	1.010518
N8	C21	1.363389
C9	C11	1.533903
C9	C13	1.519274
C10	C12	1.531253
C10	C14	1.511172
C10	H28	1.095615
C11	H29	1.087270
C11	H30	1.088240
C12	H32	1.095756
C12	H31	1.089249
C13	C16	1.394548
C13	C15	1.393196
C14	H33	1.090228
C14	H34	1.089117
C14	H35	1.090741
C15	C17	1.385068
C16	C18	1.378565
C16	H36	1.080826
C17	H37	1.081346
C17	C19	1.390542
C18	C19	1.391927
C18	H38	1.081434
C20	H39	1.077600
C21	H40	1.077415
C22	C23	1.383876
C22	C24	1.385628
C23	C25	1.386458
C23	H41	1.082047
C24	C26	1.384431
C24	H42	1.082281
C25	C27	1.386477
C25	H43	1.080952
C26	H44	1.080891
C26	C27	1.387451

Total SCF energy

	Value	Units
Total Energy	-2045.05169652	Eh
Nuclear Repulsion	2741.51090082	Eh
Electronic Energy	-4786.56259734	Eh
One Electron Energy	-8230.86901549	Eh
Two Electron Energy	3444.30641815	Eh
Potential Energy	-4084.13923175	Eh
Kinetic Energy	2039.08753523	Eh
Virial Ratio	2.00292492

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.99400	21.89746	-8.09654
y	-18.16650	19.45355	1.28705
z	-4.90938	4.84925	-0.06013
μ [Debye]			20.83873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.05169652	Eh
Dispersion correction	-0.02502609	Eh
Final Single Point Energy	-2045.07672261	Eh
Nuclear Repulsion	2741.51090082	Eh

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