difenoconazole_RR_CONF126_gas

Title:	difenoconazole_RR_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466332
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_CONF126_gas
Cl	-2.025615	-1.190246	-3.075664
Cl	6.733213	1.224553	2.362653
O	-3.335892	-2.274586	-0.609493
O	-2.978681	-1.182798	1.325130
O	2.418016	0.362634	-1.497115
N	-3.484052	1.292320	0.060826
N	-4.102310	1.717554	1.171686
N	-2.463124	3.049961	0.645350
C	-2.878391	-1.087766	-0.060291
C	-3.441376	-3.248846	0.430264
C	-3.843872	0.024544	-0.552938
C	-3.705995	-2.362286	1.639444
C	-1.444266	-0.750584	-0.439593
C	-2.191836	-4.099039	0.540979
C	-0.992849	-0.744513	-1.763224
C	-0.529638	-0.368505	0.538067
C	0.298508	-0.372833	-2.089013
C	0.768623	0.009949	0.238483
C	1.189271	0.004620	-1.087282
C	-2.483576	2.079649	-0.265655
C	-3.476789	2.792349	1.518650
C	3.415284	0.553347	-0.566163
C	3.841471	1.842641	-0.301291
C	4.008050	-0.534238	0.054787
C	4.873112	2.051190	0.600493
C	5.035262	-0.325992	0.960019
C	5.460033	0.966433	1.233695
H	-4.303301	-3.874071	0.190925
H	-4.866700	-0.193517	-0.252160
H	-3.811763	0.133651	-1.635226
H	-4.771499	-2.141948	1.764474
H	-3.322493	-2.767513	2.575560
H	-1.324667	-3.519138	0.859465
H	-1.957278	-4.563371	-0.415641
H	-2.346921	-4.897399	1.267131
H	-0.835255	-0.376944	1.575055
H	0.630011	-0.391579	-3.118739
H	1.442123	0.287334	1.037669
H	-1.818431	1.967262	-1.107317
H	-3.716796	3.406080	2.370865
H	3.387027	2.681128	-0.812372
H	3.683269	-1.541257	-0.173442
H	5.221240	3.053608	0.806314
H	5.509568	-1.167863	1.444541
H	-1.814854	3.824160	0.671766

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	1.728520
Cl2	C27	1.721093
O3	C9	1.385450
O3	C10	1.428777
O4	C9	1.392293
O4	C12	1.420905
O5	C19	1.343857
O5	C22	1.377529
N6	N7	1.340551
N6	C20	1.314317
N6	C11	1.453765
N7	C21	1.291063
N8	H45	1.010117
N8	C21	1.362547
N8	C20	1.331110
C9	C11	1.553090
C9	C13	1.521275
C10	C14	1.515400
C10	H28	1.091377
C10	C12	1.522540
C11	H30	1.088248
C11	H29	1.088207
C12	H32	1.089769
C12	H31	1.095208
C13	C15	1.398504
C13	C16	1.392246
C14	H35	1.090287
C14	H34	1.088918
C14	H33	1.090734
C15	C17	1.382710
C16	H36	1.081118
C16	C18	1.385085
C17	C19	1.392621
C17	H37	1.081934
C18	C19	1.390908
C18	H38	1.081315
C20	H39	1.078630
C21	H40	1.077283
C22	C23	1.383500
C22	C24	1.385565
C23	C25	1.385998
C23	H41	1.082028
C24	C26	1.384910
C24	H42	1.082432
C25	C27	1.386405
C25	H43	1.080924
C26	H44	1.080960
C26	C27	1.387693

Total SCF energy

	Value	Units
Total Energy	-2045.04727622	Eh
Nuclear Repulsion	2788.94797424	Eh
Electronic Energy	-4833.99525046	Eh
One Electron Energy	-8324.43562075	Eh
Two Electron Energy	3490.44037030	Eh
Potential Energy	-4084.13142674	Eh
Kinetic Energy	2039.08415052	Eh
Virial Ratio	2.00292441

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.36272	16.55432	-3.80839
y	-8.94022	11.62122	2.68100
z	7.45725	-6.47980	0.97745
μ [Debye]			12.09613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04727622	Eh
Dispersion correction	-0.02612845	Eh
Final Single Point Energy	-2045.07340467	Eh
Nuclear Repulsion	2788.94797424	Eh

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