difenoconazole_RS_CONF160_gas

Title:	difenoconazole_RS_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210005
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_CONF160_gas
Cl	1.849846	-0.084789	-2.764261
Cl	-7.760921	0.845863	1.293772
O	3.447563	0.104941	-0.266335
O	2.491502	-0.411416	1.696293
O	-2.610192	1.633936	-1.375107
N	3.679816	-2.623325	0.437756
N	4.753771	-2.720149	-0.351239
N	5.250277	-3.390296	1.731002
C	2.368002	-0.553779	0.301091
C	3.855005	1.119440	0.630737
C	2.451285	-2.049605	-0.034633
C	3.561891	0.469400	1.977297
C	1.032892	0.027293	-0.155829
C	5.304562	1.462142	0.389366
C	0.728158	0.266157	-1.496183
C	0.045510	0.330343	0.776648
C	-0.497473	0.782442	-1.883233
C	-1.184304	0.853924	0.416886
C	-1.453864	1.080638	-0.925120
C	3.997070	-3.020927	1.680248
C	5.667916	-3.185845	0.462237
C	-3.782685	1.416317	-0.710879
C	-4.610371	2.507025	-0.494991
C	-4.181795	0.145949	-0.315382
C	-5.841388	2.331950	0.116239
C	-5.407160	-0.027010	0.305754
C	-6.232567	1.066088	0.520541
H	3.227871	2.012789	0.498444
H	2.394723	-2.210883	-1.108627
H	1.608822	-2.562657	0.431195
H	4.426868	-0.092690	2.348007
H	3.258037	1.188224	2.740703
H	5.640039	2.211605	1.106756
H	5.933272	0.577587	0.492855
H	5.448557	1.870638	-0.609757
H	0.248394	0.161882	1.824351
H	-0.710071	0.960554	-2.928437
H	-1.913171	1.088491	1.181036
H	3.291281	-3.030208	2.495877
H	6.672387	-3.394389	0.128723
H	-4.294147	3.491426	-0.813340
H	-3.546044	-0.711782	-0.493256
H	-6.489481	3.181207	0.281897
H	-5.721777	-1.014461	0.613468

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	1.728979
Cl2	C27	1.726920
O3	C10	1.414198
O3	C9	1.386123
O4	C12	1.414402
O4	C9	1.407874
O5	C22	1.365026
O5	C19	1.358573
N6	C11	1.435825
N6	C20	1.342581
N6	N7	1.336139
N7	C21	1.309304
N8	C21	1.351291
N8	C20	1.307493
C9	C11	1.535299
C9	C13	1.526086
C10	C12	1.523710
C10	C14	1.508947
C10	H28	1.099487
C11	H30	1.090854
C11	H29	1.087508
C12	H31	1.096155
C12	H32	1.091707
C13	C15	1.395159
C13	C16	1.391501
C14	H33	1.090361
C14	H34	1.090149
C14	H35	1.088968
C15	C17	1.385110
C16	C18	1.384199
C16	H36	1.080381
C17	C19	1.386213
C17	H37	1.081376
C18	C19	1.387459
C18	H38	1.081755
C20	H39	1.078645
C21	H40	1.078742
C22	C24	1.389079
C22	C23	1.386115
C23	C25	1.385517
C23	H41	1.081845
C24	C26	1.384646
C24	H42	1.082368
C25	C27	1.385239
C25	H43	1.081066
C26	C27	1.386468
C26	H44	1.081079

Total SCF energy

	Value	Units
Total Energy	-2044.66964902	Eh
Nuclear Repulsion	2692.89276359	Eh
Electronic Energy	-4737.56241261	Eh
One Electron Energy	-8155.88462790	Eh
Two Electron Energy	3418.32221529	Eh
Potential Energy	-4083.38187405	Eh
Kinetic Energy	2038.71222503	Eh
Virial Ratio	2.00292215
Dispersion correction	-0.024231566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.17265	-26.94924	-0.77659
y	2.77615	-1.66900	1.10715
z	9.62858	-9.16822	0.46036
μ [Debye]			3.63114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66964902	Eh
Final Single Point Energy	-2044.69388059
Nuclear Repulsion	2692.89276359	Eh
Dispersion correction	-0.024231566	Eh

Report data

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