difenoconazole_RR_CONF30_gas

Title:	difenoconazole_RR_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210240
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_RR_CONF30_gas
Cl	2.040336	-0.362466	2.373452
Cl	-7.046088	0.913030	-1.706247
O	3.965178	-0.249526	0.207386
O	3.384175	-0.271354	-1.934817
O	-2.276787	-1.801157	0.337724
N	2.546315	2.298881	0.510108
N	1.266893	2.574186	0.784402
N	2.579064	3.132979	2.515253
C	2.967805	0.161014	-0.671457
C	4.560173	-1.434796	-0.302948
C	2.934781	1.691949	-0.730156
C	3.984974	-1.529829	-1.727369
C	1.591984	-0.414514	-0.335277
C	4.259489	-2.646746	0.553612
C	1.108222	-0.649481	0.949549
C	0.716746	-0.652471	-1.394825
C	-0.186440	-1.105316	1.161100
C	-0.573624	-1.106027	-1.207771
C	-1.023564	-1.329119	0.085461
C	3.313948	2.632349	1.558336
C	1.334997	3.068094	1.995843
C	-3.349841	-1.126038	-0.164345
C	-4.493721	-1.867816	-0.424422
C	-3.345391	0.247594	-0.372595
C	-5.634633	-1.239629	-0.892944
C	-4.486615	0.872303	-0.849794
C	-5.626055	0.129220	-1.109856
H	5.641228	-1.266222	-0.329672
H	2.230800	2.013316	-1.496404
H	3.928413	2.048970	-1.005267
H	4.746169	-1.683720	-2.492193
H	3.247477	-2.338772	-1.802939
H	4.761281	-3.525472	0.144489
H	3.190007	-2.855944	0.590596
H	4.613494	-2.506239	1.573643
H	1.061087	-0.477675	-2.404976
H	-0.545575	-1.274583	2.166851
H	-1.221370	-1.280249	-2.056839
H	4.383173	2.490735	1.572831
H	0.455401	3.404375	2.521864
H	-4.489305	-2.936298	-0.254848
H	-2.464104	0.839863	-0.161854
H	-6.525810	-1.817245	-1.095024
H	-4.485472	1.941276	-1.011213

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	1.725895
Cl2	C27	1.728159
O3	C10	1.421029
O3	C9	1.391280
O4	C12	1.409877
O4	C9	1.398708
O5	C22	1.363563
O5	C19	1.362727
N6	C11	1.434408
N6	C20	1.341359
N6	N7	1.337143
N7	C21	1.310028
N8	C21	1.349703
N8	C20	1.306283
C9	C11	1.532416
C9	C13	1.528768
C10	C12	1.539110
C10	C14	1.514242
C10	H28	1.094446
C11	H30	1.091080
C11	H29	1.089037
C12	H32	1.097270
C12	H31	1.089980
C13	C16	1.394743
C13	C15	1.392843
C14	H33	1.091483
C14	H34	1.090378
C14	H35	1.088818
C15	C17	1.388773
C16	C18	1.380492
C16	H36	1.081448
C17	C19	1.381254
C17	H37	1.081279
C18	C19	1.387323
C18	H38	1.082056
C20	H39	1.078660
C21	H40	1.078644
C22	C24	1.389335
C22	C23	1.387925
C23	C25	1.384129
C23	H41	1.081863
C24	C26	1.385775
C24	H42	1.082525
C25	C27	1.385955
C25	H43	1.081052
C26	C27	1.384965
C26	H44	1.081092

Total SCF energy

	Value	Units
Total Energy	-2044.66525277	Eh
Nuclear Repulsion	2796.58091374	Eh
Electronic Energy	-4841.24616651	Eh
One Electron Energy	-8363.77812681	Eh
Two Electron Energy	3522.53196030	Eh
Potential Energy	-4083.39482719	Eh
Kinetic Energy	2038.72957442	Eh
Virial Ratio	2.00291146
Dispersion correction	-0.026363211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.58714	-23.40877	1.17837
y	-9.69614	8.45044	-1.24570
z	-6.17869	4.98099	-1.19771
μ [Debye]			5.31645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66525277	Eh
Final Single Point Energy	-2044.69161598
Nuclear Repulsion	2796.58091374	Eh
Dispersion correction	-0.026363211	Eh

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