difenoconazole_RR_CONF97_gas

Title:	difenoconazole_RR_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466357
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_CONF97_gas
Cl	-0.743284	0.079264	2.435260
Cl	6.860558	1.626712	1.584665
O	-3.745031	-1.496357	-0.530325
O	-3.072482	-1.599897	1.599961
O	2.327869	-0.308007	-1.572895
N	-3.522635	1.328775	-0.483389
N	-2.604110	2.295935	-0.612100
N	-3.752257	2.074952	-2.447678
C	-2.951932	-0.860224	0.438653
C	-4.049367	-2.828816	-0.083029
C	-3.583344	0.514772	0.722002
C	-3.209617	-2.944237	1.186937
C	-1.518427	-0.724103	-0.054986
C	-3.726668	-3.852876	-1.144259
C	-0.478278	-0.298581	0.769644
C	-1.197889	-0.986582	-1.386844
C	0.818565	-0.150826	0.303110
C	0.082218	-0.839102	-1.880070
C	1.102277	-0.420122	-1.030214
C	-4.219926	1.175640	-1.585038
C	-2.751980	2.747238	-1.812930
C	3.375415	0.150442	-0.805267
C	4.262396	-0.761197	-0.259862
C	3.553333	1.512176	-0.624307
C	5.344426	-0.304759	0.476379
C	4.631237	1.968993	0.115432
C	5.521217	1.057615	0.665087
H	-5.116770	-2.865371	0.159407
H	-3.048691	1.057000	1.497458
H	-4.624942	0.398210	1.020589
H	-3.697102	-3.504921	1.982428
H	-2.232143	-3.397069	0.982513
H	-3.973062	-4.850936	-0.780466
H	-2.667354	-3.842086	-1.402202
H	-4.307723	-3.689010	-2.051029
H	-1.970622	-1.334659	-2.058032
H	1.593379	0.167169	0.986927
H	0.305745	-1.062785	-2.914532
H	-5.008007	0.461513	-1.754914
H	-2.175338	3.542374	-2.255316
H	4.119117	-1.822029	-0.417667
H	2.861541	2.217054	-1.066688
H	6.047374	-1.007981	0.900435
H	4.782366	3.029607	0.259120
H	-4.085890	2.223964	-3.389677

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	1.728373
Cl2	C27	1.721432
O3	C9	1.404489
O3	C10	1.438103
O4	C9	1.382131
O4	C12	1.413027
O5	C19	1.345046
O5	C22	1.377237
N6	N7	1.340020
N6	C11	1.455766
N6	C20	1.312744
N7	C21	1.291330
N8	H45	1.010385
N8	C21	1.362141
N8	C20	1.331024
C9	C11	1.539345
C9	C13	1.522217
C10	C12	1.526865
C10	H28	1.095199
C10	C14	1.509650
C11	H30	1.089801
C11	H29	1.086829
C12	H32	1.096495
C12	H31	1.088492
C13	C15	1.393913
C13	C16	1.394807
C14	H34	1.090320
C14	H35	1.089362
C14	H33	1.090495
C15	C17	1.386105
C16	C18	1.379745
C16	H36	1.081095
C17	H37	1.081232
C17	C19	1.389520
C18	C19	1.392236
C18	H38	1.081716
C20	H39	1.076990
C21	H40	1.077248
C22	C24	1.385179
C22	C23	1.383939
C23	C25	1.386065
C23	H41	1.082033
C24	C26	1.384837
C24	H42	1.082188
C25	H43	1.080963
C25	C27	1.386697
C26	H44	1.080920
C26	C27	1.387370

Total SCF energy

	Value	Units
Total Energy	-2045.04899141	Eh
Nuclear Repulsion	2795.73044699	Eh
Electronic Energy	-4840.77943840	Eh
One Electron Energy	-8338.87634449	Eh
Two Electron Energy	3498.09690609	Eh
Potential Energy	-4084.13263460	Eh
Kinetic Energy	2039.08364319	Eh
Virial Ratio	2.00292550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-29.93225	23.75564	-6.17661
y	-15.74995	16.89254	1.14259
z	-15.17530	11.94499	-3.23030
μ [Debye]			17.95360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04899141	Eh
Dispersion correction	-0.02593012	Eh
Final Single Point Energy	-2045.07492154	Eh
Nuclear Repulsion	2795.73044699	Eh

Report data

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