difenoconazole_RS_CONF45_gas

Title:	difenoconazole_RS_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209986
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_CONF45_gas
Cl	2.183047	-0.923053	-1.980069
Cl	-7.083507	-0.381494	1.096605
O	3.936655	0.093288	0.078687
O	3.251186	1.421596	1.710962
O	-2.169964	1.478622	-1.492064
N	2.226759	-2.038559	1.154750
N	0.933005	-2.314192	0.955090
N	2.225316	-3.888836	0.017090
C	2.855621	0.342694	0.907834
C	4.450084	1.359030	-0.296693
C	2.646917	-0.851653	1.843467
C	4.086712	2.240372	0.916562
C	1.567983	0.684255	0.158496
C	5.928884	1.246977	-0.580150
C	1.182198	0.146881	-1.066477
C	0.656793	1.522289	0.800645
C	-0.065151	0.418956	-1.613279
C	-0.588157	1.804546	0.276001
C	-0.948249	1.235345	-0.935832
C	2.982583	-2.986444	0.580965
C	0.981956	-3.428513	0.268140
C	-3.277172	1.017439	-0.843385
C	-3.243313	-0.031519	0.067216
C	-4.483432	1.628856	-1.159152
C	-4.420077	-0.458506	0.663237
C	-5.655921	1.195307	-0.566677
C	-5.620627	0.154137	0.348029
H	3.927709	1.717275	-1.192997
H	1.890170	-0.605927	2.586511
H	3.584754	-1.054527	2.362289
H	4.962355	2.520453	1.507475
H	3.569987	3.154244	0.609329
H	6.332348	2.218362	-0.866959
H	6.471961	0.899151	0.299146
H	6.118603	0.555281	-1.399929
H	0.931966	1.960861	1.749878
H	-0.352496	-0.019561	-2.558896
H	-1.275346	2.450759	0.805691
H	4.060931	-2.971094	0.602109
H	0.086458	-3.933845	-0.057639
H	-2.313873	-0.526999	0.318009
H	-4.500732	2.442534	-1.871874
H	-4.395314	-1.274915	1.371471
H	-6.594264	1.672426	-0.812767

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	1.726588
Cl2	C27	1.728376
O3	C10	1.416553
O3	C9	1.385035
O4	C12	1.414061
O4	C9	1.401969
O5	C19	1.364245
O5	C22	1.363592
N6	C11	1.435134
N6	C20	1.341263
N6	N7	1.337773
N7	C21	1.309965
N8	C21	1.349395
N8	C20	1.306032
C9	C11	1.531480
C9	C13	1.528458
C10	C12	1.542981
C10	C14	1.509885
C10	H28	1.097532
C11	H30	1.090813
C11	H29	1.088651
C12	H32	1.093873
C12	H31	1.092874
C13	C16	1.394605
C13	C15	1.392178
C14	H34	1.090448
C14	H33	1.090244
C14	H35	1.089254
C15	C17	1.388847
C16	C18	1.380152
C16	H36	1.081253
C17	C19	1.380322
C17	H37	1.081229
C18	C19	1.386433
C18	H38	1.081846
C20	H39	1.078664
C21	H40	1.078614
C22	C23	1.389480
C22	C24	1.388741
C23	C25	1.386482
C23	H41	1.082708
C24	C26	1.383373
C24	H42	1.081824
C25	C27	1.384199
C25	H43	1.081079
C26	C27	1.386350
C26	H44	1.081060

Total SCF energy

	Value	Units
Total Energy	-2044.66585492	Eh
Nuclear Repulsion	2796.08439350	Eh
Electronic Energy	-4840.75024842	Eh
One Electron Energy	-8362.73491253	Eh
Two Electron Energy	3521.98466411	Eh
Potential Energy	-4083.40133309	Eh
Kinetic Energy	2038.73547816	Eh
Virial Ratio	2.00290885
Dispersion correction	-0.025944269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.02148	-26.63540	1.38607
y	10.96104	-9.34181	1.61924
z	4.31035	-3.95790	0.35246
μ [Debye]			5.49131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66585492	Eh
Final Single Point Energy	-2044.69179919
Nuclear Repulsion	2796.0843935	Eh
Dispersion correction	-0.025944269	Eh

Report data

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