difenoconazole_RR_CONF10_gas

Title:	difenoconazole_RR_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210264
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_CONF10_gas
Cl	2.458304	-0.052152	-2.938185
Cl	-6.882237	0.700521	1.200306
O	3.394099	-0.453835	1.462651
O	4.159976	-0.718643	-0.637095
O	-2.117862	-1.405629	-1.473519
N	2.292427	2.133033	0.737723
N	1.218060	2.603284	0.096376
N	1.009762	2.920788	2.305930
C	3.169710	-0.089233	0.126908
C	4.270919	-1.570355	1.494150
C	3.332491	1.438498	0.027186
C	5.083291	-1.341374	0.226862
C	1.779121	-0.503518	-0.329309
C	3.532279	-2.896206	1.517998
C	1.375227	-0.485554	-1.661765
C	0.816113	-0.827654	0.621312
C	0.072049	-0.778429	-2.030381
C	-0.487734	-1.131523	0.278515
C	-0.858649	-1.098257	-1.057412
C	2.146991	2.323823	2.057891
C	0.479666	3.067631	1.073473
C	-3.190326	-0.883894	-0.812074
C	-4.334691	-1.665553	-0.749201
C	-3.183849	0.391688	-0.260928
C	-5.475494	-1.175585	-0.136241
C	-4.322893	0.875557	0.361248
C	-5.464130	0.092112	0.422799
H	4.883877	-1.470449	2.393006
H	3.288210	1.754882	-1.012240
H	4.305808	1.723925	0.431076
H	5.951855	-0.698365	0.414261
H	5.433636	-2.264591	-0.237426
H	4.242052	-3.715559	1.641238
H	2.973747	-3.069603	0.597745
H	2.832466	-2.937385	2.352316
H	1.090686	-0.836893	1.665895
H	-0.222714	-0.748921	-3.070295
H	-1.205672	-1.380944	1.048419
H	2.884216	2.019334	2.783671
H	-0.472877	3.540250	0.890731
H	-4.331698	-2.655565	-1.185406
H	-2.298998	1.013382	-0.311850
H	-6.367860	-1.783970	-0.088131
H	-4.319978	1.866677	0.793024

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	1.729202
Cl2	C27	1.727920
O3	C10	1.420008
O3	C9	1.402674
O4	C12	1.409513
O4	C9	1.400173
O5	C22	1.363780
O5	C19	1.361338
N6	C11	1.438393
N6	C20	1.341788
N6	N7	1.336685
N7	C21	1.309795
N8	C21	1.349635
N8	C20	1.308121
C9	C11	1.539612
C9	C13	1.521021
C10	C12	1.522629
C10	C14	1.517906
C10	H28	1.092539
C11	H30	1.091761
C11	H29	1.087413
C12	H31	1.096806
C12	H32	1.091162
C13	C15	1.392441
C13	C16	1.391448
C14	H33	1.091011
C14	H34	1.090362
C14	H35	1.089734
C15	C17	1.385614
C16	C18	1.381978
C16	H36	1.080106
C17	C19	1.383892
C17	H37	1.081285
C18	C19	1.386862
C18	H38	1.081849
C20	H39	1.078411
C21	H40	1.078935
C22	C24	1.389573
C22	C23	1.387269
C23	C25	1.384637
C23	H41	1.081854
C24	C26	1.385155
C24	H42	1.082616
C25	C27	1.385536
C25	H43	1.081094
C26	C27	1.385639
C26	H44	1.081091

Total SCF energy

	Value	Units
Total Energy	-2044.66640363	Eh
Nuclear Repulsion	2790.25973646	Eh
Electronic Energy	-4834.92614009	Eh
One Electron Energy	-8351.04537170	Eh
Two Electron Energy	3516.11923161	Eh
Potential Energy	-4083.38046677	Eh
Kinetic Energy	2038.71406315	Eh
Virial Ratio	2.00291965
Dispersion correction	-0.026192735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.64995	-21.99031	1.65964
y	-10.04856	8.77661	-1.27195
z	11.03928	-10.66566	0.37361
μ [Debye]			5.39905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66640363	Eh
Final Single Point Energy	-2044.69259636
Nuclear Repulsion	2790.25973646	Eh
Dispersion correction	-0.026192735	Eh

Report data

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