difenoconazole_RR_CONF20_gas

Title:	difenoconazole_RR_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438566
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_RR_CONF20_gas
Cl	2.238703	-1.644737	2.550373
Cl	-6.544373	1.769367	-1.305706
O	4.219589	-0.835216	0.511254
O	3.547304	0.345284	-1.276022
O	-2.165742	-1.816216	0.204322
N	1.978997	2.009586	0.794562
N	1.757768	2.773400	-0.279274
N	-0.112264	2.585946	0.945287
C	3.205760	-0.003952	0.037373
C	4.895104	-1.395628	-0.601083
C	3.190508	1.250911	0.943423
C	4.770465	-0.268044	-1.619139
C	1.822248	-0.643590	0.038012
C	4.285255	-2.710896	-1.052276
C	1.296447	-1.327303	1.130182
C	0.962040	-0.399080	-1.030382
C	-0.031968	-1.721879	1.174844
C	-0.363772	-0.784042	-1.010735
C	-0.866220	-1.429816	0.109683
C	0.847929	1.897761	1.507232
C	0.497119	3.101974	-0.145209
C	-3.146002	-0.934393	-0.158467
C	-4.288773	-1.467154	-0.736048
C	-3.047278	0.432217	0.074931
C	-5.340670	-0.635858	-1.083207
C	-4.097949	1.261481	-0.282504
C	-5.238642	0.727757	-0.860379
H	5.932256	-1.553651	-0.296884
H	4.043455	1.885362	0.704657
H	3.271668	0.943335	1.985153
H	5.599939	0.443566	-1.538713
H	4.718676	-0.619825	-2.651255
H	3.272565	-2.584414	-1.436540
H	4.245345	-3.419442	-0.225662
H	4.891905	-3.153168	-1.843692
H	1.337345	0.133554	-1.891526
H	-0.424110	-2.233781	2.042949
H	-1.004887	-0.559475	-1.852693
H	0.777229	1.318284	2.415285
H	-0.002051	3.743607	-0.854116
H	-4.355196	-2.533036	-0.909421
H	-2.166257	0.871935	0.527760
H	-6.232238	-1.049629	-1.533337
H	-4.022511	2.324586	-0.101317

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	1.733653
Cl2	C27	1.728641
O3	C10	1.416925
O3	C9	1.394063
O4	C9	1.401294
O4	C12	1.410682
O5	C19	1.359051
O5	C22	1.367530
N6	C11	1.437187
N6	N7	1.336218
N6	C20	1.341536
N7	C21	1.309645
N8	C20	1.308186
N8	C21	1.351597
C9	C11	1.547850
C9	C13	1.524219
C10	H28	1.092334
C10	C14	1.518361
C10	C12	1.524276
C11	H30	1.089216
C11	H29	1.089521
C12	H32	1.091648
C12	H31	1.095849
C13	C16	1.393273
C13	C15	1.391677
C14	H34	1.089459
C14	H35	1.090857
C14	H33	1.090503
C15	C17	1.386496
C16	H36	1.079871
C16	C18	1.380710
C17	C19	1.384141
C17	H37	1.081400
C18	H38	1.081828
C18	C19	1.387377
C20	H39	1.079515
C21	H40	1.078616
C22	C24	1.389908
C22	C23	1.386852
C23	H41	1.081931
C23	C25	1.384940
C24	H42	1.083792
C24	C26	1.385405
C25	H43	1.081072
C25	C27	1.385463
C26	H44	1.081070
C26	C27	1.385634

Total SCF energy

	Value	Units
Total Energy	-2044.66531080	Eh
Nuclear Repulsion	2833.17715885	Eh
Electronic Energy	-4877.84246965	Eh
One Electron Energy	-8436.92615601	Eh
Two Electron Energy	3559.08368635	Eh
Potential Energy	-4083.38385042	Eh
Kinetic Energy	2038.71853962	Eh
Virial Ratio	2.00291692
Dispersion correction	-0.028024421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.53622	-22.94232	1.59390
y	-5.96060	4.99596	-0.96464
z	-8.84273	8.48582	-0.35692
μ [Debye]			4.82168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.6653108	Eh
Final Single Point Energy	-2044.69333522
Nuclear Repulsion	2833.17715885	Eh
Dispersion correction	-0.028024421	Eh

Report data

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