oxpoconazole_CONF187_gas

Title:	oxpoconazole_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212369
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF187_gas
Cl	-5.168043	1.308459	-2.287191
O	1.927945	1.502084	-0.631395
O	2.143581	-1.289426	2.404012
N	1.938280	-0.574231	0.255696
N	1.819329	-2.854297	0.791871
N	0.809967	-4.691974	0.107900
C	1.864011	0.869213	0.623377
C	2.216666	-0.723653	-1.193778
C	2.711057	0.700071	-1.465218
C	0.503705	1.183897	1.239458
C	3.038480	1.329649	1.487122
C	3.311038	-1.729097	-1.526174
C	0.958795	-0.987700	-2.020816
C	0.251495	2.667275	1.479802
C	1.989083	-1.507757	1.227715
C	-1.188220	2.940642	1.927952
C	-2.208689	2.545863	0.895943
C	2.649665	-3.899194	1.114636
C	0.714707	-3.402190	0.208092
C	-2.310966	3.248576	-0.302088
C	-3.049073	1.454697	1.084680
C	2.018124	-5.014607	0.658300
C	-3.215287	2.877564	-1.282441
C	-3.962069	1.066801	0.114908
C	-4.037808	1.782296	-1.067428
H	3.783055	0.789474	-1.238072
H	2.557600	1.005637	-2.500676
H	0.408661	0.642334	2.183000
H	-0.260868	0.788752	0.565270
H	3.990240	0.962999	1.100452
H	2.947713	0.994869	2.515507
H	3.076666	2.418781	1.477955
H	2.975843	-2.762609	-1.473098
H	4.176194	-1.611585	-0.872283
H	3.646710	-1.555329	-2.550347
H	0.160267	-0.289182	-1.771532
H	1.186796	-0.868736	-3.081137
H	0.588154	-2.001502	-1.892312
H	0.928462	3.048175	2.248515
H	0.460535	3.236025	0.570742
H	-1.289839	4.005174	2.154642
H	-1.387246	2.410172	2.862920
H	3.590744	-3.749471	1.614373
H	-0.139316	-2.806597	-0.072314
H	-1.670285	4.104738	-0.477707
H	-2.992479	0.890134	2.007609
H	2.365829	-6.034236	0.699469
H	-3.283284	3.435497	-2.206192
H	-4.608056	0.215409	0.279211

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	C25	1.729096
O2	C7	1.406793
O2	C9	1.397050
O3	C15	1.206322
N4	C7	1.491387
N4	C8	1.483510
N4	C15	1.348656
N5	C15	1.425464
N5	C18	1.373115
N5	C19	1.364249
N6	C22	1.366263
N6	C19	1.297172
C7	C11	1.528867
C7	C10	1.526111
C8	C9	1.531369
C8	C13	1.528382
C8	C12	1.522844
C9	H26	1.099440
C9	H27	1.090455
C10	C14	1.523741
C10	H29	1.093271
C10	H28	1.092060
C11	H30	1.090776
C11	H32	1.089840
C11	H31	1.085307
C12	H35	1.091697
C12	H34	1.090815
C12	H33	1.087805
C13	H37	1.091063
C13	H36	1.089824
C13	H38	1.087052
C14	C16	1.532432
C14	H39	1.092835
C14	H40	1.092504
C16	C17	1.504078
C16	H42	1.093241
C16	H41	1.093135
C17	C20	1.392675
C17	C21	1.390148
C18	C22	1.360600
C18	H43	1.076004
C19	H44	1.078292
C20	C23	1.384391
C20	H45	1.083664
C21	C24	1.387257
C21	H46	1.083389
C22	H47	1.078071
C23	C25	1.386500
C23	H48	1.081309
C24	C25	1.384048
C24	H49	1.081278

Total SCF energy

	Value	Units
Total Energy	-1513.49283508	Eh
Nuclear Repulsion	2416.20445096	Eh
Electronic Energy	-3929.69728605	Eh
One Electron Energy	-6869.27443819	Eh
Two Electron Energy	2939.57715214	Eh
Potential Energy	-3021.68997666	Eh
Kinetic Energy	1508.19714158	Eh
Virial Ratio	2.00351127
Dispersion correction	-0.028519060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.25343	-25.96334	1.29009
y	4.53726	-3.31995	1.21731
z	4.87338	-5.28704	-0.41366
μ [Debye]			4.62948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49283508	Eh
Final Single Point Energy	-1513.52135414
Nuclear Repulsion	2416.20445096	Eh
Dispersion correction	-0.028519060	Eh

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