difenoconazole_RS_CONF16_gas

Title:	difenoconazole_RS_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210006
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF16_gas
Cl	2.040312	1.755578	2.641898
Cl	-6.541105	-1.787953	-1.211635
O	3.637819	-0.340283	-1.020355
O	4.152786	0.914968	0.740360
O	-2.167315	1.931033	-0.049492
N	1.908784	-1.928840	0.980299
N	1.733056	-2.706763	-0.091638
N	-0.187238	-2.502189	1.050016
C	3.182311	0.053143	0.240127
C	4.529963	0.648431	-1.520408
C	3.115759	-1.172811	1.171666
C	4.600508	1.660147	-0.367889
C	1.802259	0.698731	0.128871
C	5.858350	0.006366	-1.860068
C	1.204345	1.415979	1.161561
C	1.021563	0.435455	-0.994394
C	-0.117356	1.829238	1.094340
C	-0.295883	0.839737	-1.087142
C	-0.870073	1.524073	-0.026079
C	0.748886	-1.806857	1.643105
C	0.467513	-3.032929	-0.006766
C	-3.142220	1.013894	-0.327475
C	-4.299943	1.495306	-0.921785
C	-3.028599	-0.331473	0.000822
C	-5.350444	0.634242	-1.188855
C	-4.079551	-1.191338	-0.276012
C	-5.234561	-0.709118	-0.869009
H	4.097508	1.107368	-2.415341
H	3.142542	-0.835528	2.206623
H	3.977744	-1.813345	0.992272
H	5.610842	2.015979	-0.164529
H	3.954563	2.526884	-0.549383
H	5.725656	-0.816592	-2.561236
H	6.526408	0.733744	-2.321967
H	6.345882	-0.383299	-0.965872
H	1.453320	-0.131474	-1.806506
H	-0.568161	2.366204	1.917732
H	-0.877109	0.602054	-1.968112
H	0.641082	-1.214905	2.539556
H	-0.001791	-3.683456	-0.727896
H	-4.378657	2.545337	-1.170124
H	-2.138683	-0.734152	0.469468
H	-6.253151	1.008793	-1.651026
H	-3.991198	-2.237609	-0.019002

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	1.733657
Cl2	C27	1.728680
O3	C10	1.422508
O3	C9	1.396813
O4	C12	1.408532
O4	C9	1.390970
O5	C22	1.367062
O5	C19	1.359780
N6	C11	1.437007
N6	C20	1.341475
N6	N7	1.336074
N7	C21	1.309651
N8	C21	1.351729
N8	C20	1.308270
C9	C11	1.541155
C9	C13	1.527647
C10	C12	1.535202
C10	C14	1.514011
C10	H28	1.094781
C11	H29	1.088859
C11	H30	1.088799
C12	H32	1.096092
C12	H31	1.090297
C13	C16	1.393027
C13	C15	1.392262
C14	H35	1.090464
C14	H34	1.090289
C14	H33	1.089268
C15	C17	1.386433
C16	C18	1.381199
C16	H36	1.080439
C17	C19	1.383852
C17	H37	1.081449
C18	C19	1.387034
C18	H38	1.081862
C20	H39	1.079654
C21	H40	1.078638
C22	C24	1.389497
C22	C23	1.387546
C23	C25	1.384308
C23	H41	1.081866
C24	C26	1.385823
C24	H42	1.083388
C25	C27	1.385766
C25	H43	1.081097
C26	C27	1.385002
C26	H44	1.080992

Total SCF energy

	Value	Units
Total Energy	-2044.66690474	Eh
Nuclear Repulsion	2822.45594066	Eh
Electronic Energy	-4867.12284540	Eh
One Electron Energy	-8415.34200166	Eh
Two Electron Energy	3548.21915626	Eh
Potential Energy	-4083.39262487	Eh
Kinetic Energy	2038.72572013	Eh
Virial Ratio	2.00291417
Dispersion correction	-0.027458456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.85356	-26.38042	1.47315
y	1.41918	-0.42426	0.99492
z	-10.13463	9.76049	-0.37414
μ [Debye]			4.61742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66690474	Eh
Final Single Point Energy	-2044.69436319
Nuclear Repulsion	2822.45594066	Eh
Dispersion correction	-0.027458456	Eh

Report data

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