difenoconazole_RS_CONF125_gas

Title:	difenoconazole_RS_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438412
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF125_gas
Cl	0.309028	0.218974	2.081804
Cl	-7.655768	0.796980	0.680340
O	3.466746	-0.331592	-1.094242
O	3.060631	0.316898	0.995035
O	-2.473800	1.490385	-1.951690
N	3.675854	-2.442116	0.794780
N	4.004945	-2.485055	2.088831
N	5.695599	-3.243793	0.825180
C	2.536359	-0.426747	-0.050774
C	4.264998	0.833724	-0.903389
C	2.421632	-1.897288	0.360226
C	3.705022	1.416855	0.401247
C	1.174530	0.096312	-0.507653
C	5.728846	0.455087	-0.831589
C	0.136088	0.401101	0.371132
C	0.915498	0.258317	-1.866398
C	-1.093742	0.860971	-0.076924
C	-0.303897	0.703526	-2.340077
C	-1.312593	1.009568	-1.438857
C	4.699656	-2.893048	0.053875
C	5.219567	-2.972508	2.060481
C	-3.654207	1.301077	-1.290890
C	-4.057171	0.044416	-0.857717
C	-4.481643	2.399334	-1.119087
C	-5.289687	-0.108281	-0.245789
C	-5.719989	2.244385	-0.516932
C	-6.117043	0.991885	-0.077967
H	4.096959	1.520454	-1.739754
H	2.052855	-2.468624	-0.492898
H	1.708266	-2.010807	1.173714
H	4.478613	1.774801	1.081004
H	3.002268	2.236560	0.208892
H	6.344504	1.352314	-0.751765
H	5.935091	-0.178210	0.032012
H	6.042563	-0.080019	-1.727851
H	1.694144	0.020804	-2.577380
H	-1.864607	1.103194	0.642162
H	-0.476542	0.818489	-3.401568
H	4.670366	-2.948867	-1.022835
H	5.783075	-3.146819	2.963574
H	-3.417878	-0.817674	-0.998582
H	-4.160236	3.373157	-1.463722
H	-5.608090	-1.084607	0.092248
H	-6.369390	3.098617	-0.385175

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	1.729010
Cl2	C27	1.726468
O3	C10	1.425339
O3	C9	1.401249
O4	C12	1.406318
O4	C9	1.386213
O5	C22	1.365963
O5	C19	1.357418
N6	N7	1.335931
N6	C20	1.341809
N6	C11	1.434834
N7	C21	1.309092
N8	C21	1.351359
N8	C20	1.307607
C9	C11	1.531200
C9	C13	1.528695
C10	C14	1.513728
C10	H28	1.095145
C10	C12	1.534826
C11	H30	1.087906
C11	H29	1.090982
C12	H31	1.090247
C12	H32	1.096713
C13	C15	1.394102
C13	C16	1.392671
C14	H34	1.090600
C14	H33	1.091065
C14	H35	1.089974
C15	C17	1.387341
C16	C18	1.381849
C16	H36	1.080832
C17	H37	1.081661
C17	C19	1.387385
C18	H38	1.081566
C18	C19	1.386841
C20	H39	1.078554
C21	H40	1.078658
C22	C24	1.385762
C22	C23	1.388962
C23	H41	1.082468
C23	C25	1.384510
C24	C26	1.385677
C24	H42	1.081853
C25	H43	1.081139
C25	C27	1.386740
C26	H44	1.081108
C26	C27	1.385315

Total SCF energy

	Value	Units
Total Energy	-2044.66870118	Eh
Nuclear Repulsion	2708.40255524	Eh
Electronic Energy	-4753.07125643	Eh
One Electron Energy	-8186.93683448	Eh
Two Electron Energy	3433.86557806	Eh
Potential Energy	-4083.38417828	Eh
Kinetic Energy	2038.71547710	Eh
Virial Ratio	2.00292009
Dispersion correction	-0.024708576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.39172	-32.82693	-0.43520
y	0.87200	0.20331	1.07532
z	-11.63365	10.30519	-1.32846
μ [Debye]			4.48288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66870118	Eh
Final Single Point Energy	-2044.69340976
Nuclear Repulsion	2708.40255524	Eh
Dispersion correction	-0.024708576	Eh

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