difenoconazole_RR_CONF11_gas

Title:	difenoconazole_RR_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466323
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_CONF11_gas
Cl	-0.362178	0.033337	-1.896089
Cl	7.396609	0.940433	-1.192899
O	-2.907390	-1.023479	-0.861176
O	-3.491434	-0.710574	1.249183
O	2.745214	-0.456047	2.073938
N	-4.328844	1.310324	-0.554476
N	-5.346741	1.718079	0.214456
N	-6.058197	1.115173	-1.752842
C	-2.623506	-0.251704	0.266212
C	-3.273881	-2.332334	-0.415469
C	-2.976211	1.209504	-0.032552
C	-3.574500	-2.114450	1.080500
C	-1.166905	-0.323133	0.692727
C	-2.187858	-3.351556	-0.679734
C	-0.102604	-0.203581	-0.197565
C	-0.849608	-0.463036	2.043508
C	1.216559	-0.245333	0.221983
C	0.454050	-0.506196	2.489733
C	1.497981	-0.397306	1.575387
C	-4.739518	0.932856	-1.743017
C	-6.398478	1.600238	-0.525062
C	3.817088	-0.120047	1.278992
C	4.049965	1.205242	0.945559
C	4.678498	-1.118878	0.861705
C	5.155546	1.532579	0.178997
C	5.789935	-0.790556	0.101039
C	6.020484	0.532623	-0.241806
H	-4.179167	-2.609910	-0.962852
H	-2.288408	1.632858	-0.762428
H	-2.934598	1.804510	0.876689
H	-4.572552	-2.437571	1.374736
H	-2.844219	-2.631904	1.711445
H	-1.953704	-3.413832	-1.741287
H	-2.521336	-4.338666	-0.356606
H	-1.271407	-3.113325	-0.139621
H	-1.647736	-0.534120	2.770003
H	2.010124	-0.157845	-0.507279
H	0.673067	-0.618311	3.542825
H	-4.129217	0.561753	-2.549406
H	-7.403137	1.848814	-0.225844
H	3.381874	1.983743	1.290777
H	4.492434	-2.147736	1.139804
H	5.348932	2.563691	-0.081659
H	6.473212	-1.562881	-0.222870
H	-6.675193	0.931459	-2.531362

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	1.734501
Cl2	C27	1.721803
O3	C10	1.430410
O3	C9	1.395432
O4	C9	1.389278
O4	C12	1.416412
O5	C19	1.344468
O5	C22	1.376136
N6	C20	1.312922
N6	C11	1.453336
N6	N7	1.339267
N7	C21	1.291094
N8	C21	1.363277
N8	C20	1.331259
N8	H45	1.010212
C9	C11	1.532576
C9	C13	1.519442
C10	H28	1.093718
C10	C14	1.512645
C10	C12	1.541353
C11	H30	1.087420
C11	H29	1.088586
C12	H31	1.089537
C12	H32	1.095062
C13	C16	1.394582
C13	C15	1.392713
C14	H34	1.090874
C14	H33	1.088853
C14	H35	1.090119
C15	C17	1.384902
C16	H36	1.081599
C16	C18	1.378588
C17	H37	1.081306
C17	C19	1.390682
C18	H38	1.081453
C18	C19	1.392005
C20	H39	1.077241
C21	H40	1.077340
C22	C23	1.386290
C22	C24	1.383408
C23	C25	1.384585
C23	H41	1.082398
C24	H42	1.081900
C24	C26	1.386254
C25	H43	1.080986
C25	C27	1.387481
C26	H44	1.080866
C26	C27	1.386181

Total SCF energy

	Value	Units
Total Energy	-2045.05154851	Eh
Nuclear Repulsion	2752.43061201	Eh
Electronic Energy	-4797.48216052	Eh
One Electron Energy	-8252.67102930	Eh
Two Electron Energy	3455.18886879	Eh
Potential Energy	-4084.14503263	Eh
Kinetic Energy	2039.09348412	Eh
Virial Ratio	2.00292192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-28.65929	20.65517	-8.00413
y	-12.19215	12.74825	0.55609
z	6.70003	-8.46337	-1.76334
μ [Debye]			20.88063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.05154851	Eh
Dispersion correction	-0.02539287	Eh
Final Single Point Energy	-2045.07694138	Eh
Nuclear Repulsion	2752.43061201	Eh

Report data

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