difenoconazole_RR_CONF125_gas

Title:	difenoconazole_RR_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466331
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_CONF125_gas
Cl	-0.708271	-0.282869	2.435801
Cl	6.900746	1.368004	1.798818
O	-3.671512	-1.508665	-0.731589
O	-3.009023	-1.883642	1.377714
O	2.317699	0.087060	-1.609490
N	-3.554240	1.297234	-0.283734
N	-4.628175	1.473366	-1.066510
N	-2.954005	2.671297	-1.775595
C	-2.914194	-0.997137	0.319196
C	-4.080349	-2.846144	-0.412741
C	-3.566113	0.321726	0.794886
C	-3.220167	-3.160311	0.804954
C	-1.480279	-0.754452	-0.141825
C	-3.873042	-3.765923	-1.591006
C	-0.449715	-0.404551	0.730306
C	-1.162653	-0.809207	-1.500619
C	0.832052	-0.116977	0.280834
C	0.102171	-0.526626	-1.974466
C	1.112092	-0.178473	-1.080111
C	-2.530184	2.006027	-0.703808
C	-4.254953	2.315923	-1.970880
C	3.377805	0.385964	-0.780164
C	3.612934	1.701346	-0.417490
C	4.217479	-0.630221	-0.357358
C	4.702894	2.006315	0.381353
C	5.309762	-0.325673	0.439077
C	5.545621	0.990553	0.808816
H	-5.140749	-2.824548	-0.137773
H	-3.039835	0.738502	1.651432
H	-4.607473	0.156076	1.062909
H	-3.714965	-3.792769	1.539978
H	-2.269664	-3.626718	0.518657
H	-4.196630	-4.775327	-1.335233
H	-2.822859	-3.812177	-1.881211
H	-4.458551	-3.446563	-2.451940
H	-1.930638	-1.092309	-2.207047
H	1.601281	0.133496	0.998582
H	0.323310	-0.592774	-3.031471
H	-1.546465	2.047172	-0.263971
H	-4.876664	2.692030	-2.766267
H	2.961831	2.490765	-0.769548
H	4.032072	-1.653021	-0.658810
H	4.900099	3.030966	0.664206
H	5.977233	-1.110056	0.767403
H	-2.405158	3.312208	-2.330755

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	1.729269
Cl2	C27	1.720156
O3	C9	1.392602
O3	C10	1.434455
O4	C9	1.383960
O4	C12	1.415104
O5	C22	1.378749
O5	C19	1.343219
N6	C20	1.314359
N6	C11	1.454365
N6	N7	1.340559
N7	C21	1.291155
N8	C20	1.330765
N8	C21	1.362678
N8	H45	1.010051
C9	C11	1.546182
C9	C13	1.525631
C10	C12	1.523613
C10	H28	1.095683
C10	C14	1.509065
C11	H30	1.087983
C11	H29	1.088275
C12	H32	1.096794
C12	H31	1.088618
C13	C15	1.394670
C13	C16	1.396498
C14	H34	1.090524
C14	H35	1.089045
C14	H33	1.090424
C15	C17	1.388399
C16	H36	1.081198
C16	C18	1.379914
C17	H37	1.081486
C17	C19	1.390818
C18	H38	1.081914
C18	C19	1.393206
C20	H39	1.078356
C21	H40	1.077321
C22	C23	1.384575
C22	C24	1.384359
C23	C25	1.385341
C23	H41	1.082156
C24	C26	1.385691
C24	H42	1.082298
C25	C27	1.387330
C25	H43	1.081113
C26	H44	1.081005
C26	C27	1.387367

Total SCF energy

	Value	Units
Total Energy	-2045.04810632	Eh
Nuclear Repulsion	2789.29112749	Eh
Electronic Energy	-4834.33923381	Eh
One Electron Energy	-8325.17214574	Eh
Two Electron Energy	3490.83291193	Eh
Potential Energy	-4084.12798140	Eh
Kinetic Energy	2039.07987509	Eh
Virial Ratio	2.00292692

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-27.91099	23.63666	-4.27432
y	-12.57368	14.67812	2.10445
z	-15.81822	13.55743	-2.26079
μ [Debye]			13.40415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04810632	Eh
Dispersion correction	-0.0259362	Eh
Final Single Point Energy	-2045.07404252	Eh
Nuclear Repulsion	2789.29112749	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License