difenoconazole_RS_CONF131_gas

Title:	difenoconazole_RS_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438409
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF131_gas
Cl	1.882073	0.226626	-2.739919
Cl	-7.450718	2.215675	1.620579
O	3.213147	0.358192	-0.126819
O	2.338200	-0.658808	1.659770
O	-2.968595	0.308498	-1.625531
N	4.114260	-2.316603	0.191375
N	5.166666	-2.112283	-0.605925
N	5.838929	-2.846554	1.403849
C	2.316291	-0.632073	0.262691
C	3.554744	1.177002	0.981100
C	2.780331	-2.005138	-0.237607
C	2.632114	0.654896	2.084364
C	0.906346	-0.348219	-0.252540
C	5.030634	1.052113	1.299833
C	0.630398	0.038022	-1.564156
C	-0.183883	-0.521187	0.594702
C	-0.664792	0.273964	-1.994881
C	-1.488149	-0.300062	0.187597
C	-1.725051	0.107342	-1.117546
C	4.534605	-2.749433	1.390214
C	6.176200	-2.444791	0.158742
C	-3.977129	0.752448	-0.820095
C	-5.202002	0.109914	-0.907885
C	-3.820294	1.849867	0.016699
C	-6.276866	0.564473	-0.160990
C	-4.891515	2.297084	0.771380
C	-6.115951	1.652857	0.680713
H	3.315480	2.215536	0.732154
H	2.765925	-2.035573	-1.324817
H	2.089559	-2.766157	0.129422
H	3.110859	0.605408	3.062670
H	1.719399	1.256556	2.170459
H	5.311002	1.772148	2.070257
H	5.284060	0.054687	1.660853
H	5.635028	1.254323	0.416729
H	-0.009344	-0.846827	1.610944
H	-0.854130	0.579573	-3.014760
H	-2.302979	-0.455270	0.881822
H	3.864781	-2.982016	2.202766
H	7.194602	-2.401005	-0.193915
H	-5.315948	-0.740438	-1.566878
H	-2.869476	2.363175	0.079034
H	-7.234104	0.067097	-0.231000
H	-4.774352	3.152459	1.422053

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	1.727623
Cl2	C27	1.726764
O3	C9	1.391651
O3	C10	1.419374
O4	C12	1.411554
O4	C9	1.397507
O5	C22	1.364903
O5	C19	1.358276
N6	C20	1.342105
N6	C11	1.435410
N6	N7	1.336036
N7	C21	1.309365
N8	C21	1.351095
N8	C20	1.308006
C9	C11	1.533277
C9	C13	1.527737
C10	C14	1.515071
C10	H28	1.094429
C10	C12	1.530043
C11	H29	1.087731
C11	H30	1.091341
C12	H31	1.090288
C12	H32	1.096565
C13	C16	1.391523
C13	C15	1.394871
C14	H34	1.090605
C14	H33	1.091151
C14	H35	1.089061
C15	C17	1.385175
C16	C18	1.384103
C16	H36	1.081320
C17	C19	1.386228
C17	H37	1.081387
C18	H38	1.081659
C18	C19	1.387623
C20	H39	1.078425
C21	H40	1.078623
C22	C24	1.388938
C22	C23	1.385955
C23	H41	1.081829
C23	C25	1.385572
C24	H42	1.082324
C24	C26	1.384580
C25	C27	1.385257
C25	H43	1.081013
C26	C27	1.386540
C26	H44	1.081096

Total SCF energy

	Value	Units
Total Energy	-2044.66864589	Eh
Nuclear Repulsion	2699.43940506	Eh
Electronic Energy	-4744.10805095	Eh
One Electron Energy	-8168.95484763	Eh
Two Electron Energy	3424.84679668	Eh
Potential Energy	-4083.38209658	Eh
Kinetic Energy	2038.71345068	Eh
Virial Ratio	2.00292106
Dispersion correction	-0.024796436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.37199	-24.54450	-1.17250
y	-2.43215	3.02370	0.59156
z	11.01023	-10.39574	0.61448
μ [Debye]			3.68543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66864589	Eh
Final Single Point Energy	-2044.69344233
Nuclear Repulsion	2699.43940506	Eh
Dispersion correction	-0.024796436	Eh

Report data

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