difenoconazole_RR_CONF36_gas

Title:	difenoconazole_RR_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465199
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_CONF36_gas
Cl	0.386328	1.221144	1.534446
Cl	-7.368279	0.302444	1.902490
O	3.366547	-0.271824	-1.497353
O	2.810432	1.409381	-0.156412
O	-2.849951	-1.246485	-1.480302
N	4.406924	-0.374918	1.146525
N	5.459151	-0.686005	0.381774
N	6.185240	0.569307	2.003401
C	2.555430	0.069182	-0.400804
C	3.607725	0.919030	-2.269924
C	3.042915	-0.739757	0.805366
C	2.923488	2.006234	-1.433136
C	1.093562	-0.245556	-0.660581
C	3.085395	0.803197	-3.682178
C	0.064298	0.229871	0.150300
C	0.730510	-1.080898	-1.717870
C	-1.264769	-0.078674	-0.088870
C	-0.583082	-1.405252	-1.977939
C	-1.592962	-0.898017	-1.163447
C	4.879140	0.397009	2.114588
C	6.522519	-0.101477	0.922148
C	-3.891984	-0.864850	-0.663161
C	-4.209184	-1.631337	0.445920
C	-4.633056	0.257639	-0.989510
C	-5.284682	-1.269604	1.240495
C	-5.710843	0.618397	-0.196172
C	-6.029790	-0.144713	0.916884
H	4.691809	1.074674	-2.291466
H	2.993699	-1.809101	0.598313
H	2.433583	-0.538129	1.684163
H	3.508831	2.919526	-1.341351
H	1.937033	2.259977	-1.836759
H	3.323066	1.712496	-4.235531
H	2.003494	0.673883	-3.702630
H	3.545125	-0.028871	-4.213823
H	1.498386	-1.490958	-2.358526
H	-2.028668	0.322239	0.562962
H	-0.838400	-2.051241	-2.806823
H	4.246935	0.810069	2.885389
H	7.516010	-0.190503	0.510202
H	-3.631971	-2.515837	0.682483
H	-4.382500	0.841093	-1.865593
H	-5.546412	-1.864590	2.104095
H	-6.301717	1.488583	-0.445691
H	5.332854	-1.182100	-0.492596

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	1.732682
Cl2	C27	1.721314
O3	C9	1.405922
O3	C10	1.439849
O4	C12	1.413874
O4	C9	1.385961
O5	C19	1.342329
O5	C22	1.378114
N6	C20	1.325143
N6	C11	1.452590
N6	N7	1.337461
N7	H45	1.013205
N7	C21	1.328318
N8	C20	1.322099
N8	C21	1.316365
C9	C11	1.531950
C9	C13	1.517762
C10	C12	1.533104
C10	H28	1.095412
C10	C14	1.510201
C11	H30	1.088220
C11	H29	1.090316
C12	H32	1.095623
C12	H31	1.088647
C13	C15	1.393895
C13	C16	1.395515
C14	H33	1.090647
C14	H34	1.089794
C14	H35	1.089190
C15	C17	1.385215
C16	C18	1.377812
C16	H36	1.080844
C17	H37	1.081276
C17	C19	1.390593
C18	C19	1.393033
C18	H38	1.081452
C20	H39	1.079090
C21	H40	1.079189
C22	C23	1.384983
C22	C24	1.384078
C23	H41	1.082348
C23	C25	1.385242
C24	H42	1.081997
C24	C26	1.386058
C25	H43	1.080887
C25	C27	1.387548
C26	H44	1.081025
C26	C27	1.386708

Total SCF energy

	Value	Units
Total Energy	-2045.04090898	Eh
Nuclear Repulsion	2744.33661261	Eh
Electronic Energy	-4789.37752159	Eh
One Electron Energy	-8235.20302224	Eh
Two Electron Energy	3445.82550064	Eh
Potential Energy	-4084.11773101	Eh
Kinetic Energy	2039.07682203	Eh
Virial Ratio	2.00292490

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	28.74413	-21.97728	6.76686
y	-1.92043	1.17865	-0.74178
z	-20.20056	19.64482	-0.55574
μ [Debye]			17.36058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04090898	Eh
Dispersion correction	-0.0253509	Eh
Final Single Point Energy	-2045.06625988	Eh
Nuclear Repulsion	2744.33661261	Eh

Report data

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