difenoconazole_RS_CONF40_gas

Title:	difenoconazole_RS_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209989
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF40_gas
Cl	2.021104	1.953955	2.526760
Cl	-6.523928	-1.764593	-1.059183
O	3.749371	-0.652933	-0.717024
O	4.194940	0.794629	0.906719
O	-2.012829	1.919195	-0.426970
N	1.821639	-1.923659	1.337927
N	1.664548	-2.816688	0.356836
N	-0.299535	-2.399211	1.356513
C	3.224331	-0.095956	0.443114
C	4.461564	0.380754	-1.375898
C	3.050636	-1.197811	1.505394
C	4.931418	1.258792	-0.204353
C	1.880100	0.576061	0.167386
C	5.570162	-0.214193	-2.210576
C	1.259523	1.451582	1.053532
C	1.147590	0.180140	-0.950351
C	-0.037291	1.899675	0.848890
C	-0.141894	0.617293	-1.179298
C	-0.739367	1.469889	-0.262725
C	0.636860	-1.676359	1.915618
C	0.382456	-3.079120	0.408152
C	-3.020863	1.007339	-0.569905
C	-2.961399	-0.277386	-0.044406
C	-4.157392	1.438250	-1.240131
C	-4.044198	-1.128662	-0.200040
C	-5.239178	0.587290	-1.386162
C	-5.177219	-0.697106	-0.868780
H	3.778579	0.950485	-2.020139
H	3.039847	-0.737343	2.492309
H	3.891219	-1.888767	1.454701
H	5.998088	1.134125	0.003146
H	4.738589	2.319133	-0.388470
H	6.130398	0.576371	-2.710441
H	6.263016	-0.785087	-1.591948
H	5.172194	-0.874674	-2.979956
H	1.592944	-0.517856	-1.644959
H	-0.508453	2.562594	1.561622
H	-0.686294	0.276971	-2.050139
H	0.511274	-0.976872	2.728313
H	-0.079795	-3.791179	-0.257203
H	-2.090524	-0.641101	0.486932
H	-4.194444	2.441840	-1.642626
H	-3.996181	-2.127465	0.210922
H	-6.124972	0.922860	-1.907205

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	C15	1.732855
Cl2	C27	1.728990
O3	C10	1.417689
O3	C9	1.389896
O4	C12	1.411499
O4	C9	1.396479
O5	C22	1.366764
O5	C19	1.360352
N6	C11	1.437127
N6	C20	1.341114
N6	N7	1.335933
N7	C21	1.309681
N8	C21	1.351583
N8	C20	1.308415
C9	C11	1.540355
C9	C13	1.527936
C10	C12	1.537606
C10	C14	1.509847
C10	H28	1.098230
C11	H30	1.089298
C11	H29	1.089104
C12	H31	1.093793
C12	H32	1.093346
C13	C16	1.393794
C13	C15	1.391728
C14	H33	1.090285
C14	H34	1.090260
C14	H35	1.089293
C15	C17	1.387225
C16	C18	1.380684
C16	H36	1.080749
C17	C19	1.383226
C17	H37	1.081407
C18	C19	1.387083
C18	H38	1.081922
C20	H39	1.079596
C21	H40	1.078611
C22	C23	1.389318
C22	C24	1.388015
C23	C25	1.386126
C23	H41	1.083066
C24	C26	1.384095
C24	H42	1.081928
C25	C27	1.384626
C25	H43	1.081112
C26	C27	1.386072
C26	H44	1.081075

Total SCF energy

	Value	Units
Total Energy	-2044.66710056	Eh
Nuclear Repulsion	2823.80439522	Eh
Electronic Energy	-4868.47149579	Eh
One Electron Energy	-8418.00954602	Eh
Two Electron Energy	3549.53805023	Eh
Potential Energy	-4083.38940147	Eh
Kinetic Energy	2038.72230091	Eh
Virial Ratio	2.00291594
Dispersion correction	-0.027345825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.61610	-26.07598	1.54013
y	-0.31594	1.16451	0.84857
z	-10.77710	10.27367	-0.50343
μ [Debye]			4.64912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66710056	Eh
Final Single Point Energy	-2044.69444639
Nuclear Repulsion	2823.80439522	Eh
Dispersion correction	-0.027345825	Eh

Report data

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