oxpoconazole_CONF107_gas

Title:	oxpoconazole_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212425
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_CONF107_gas
Cl	-5.743883	2.867043	1.505116
O	1.434669	1.169991	0.774562
O	3.285399	-1.903126	-1.772571
N	2.428718	-0.664195	-0.070677
N	1.749857	-2.886733	-0.422773
N	1.084780	-4.649467	0.723294
C	1.265836	-0.227393	0.762248
C	3.363109	0.463038	-0.287103
C	2.811028	1.433998	0.755905
C	-0.104141	-0.540388	0.163096
C	1.336205	-0.744844	2.200888
C	4.803311	0.080833	0.024505
C	3.246608	1.080442	-1.681814
C	-0.365977	-0.104082	-1.276934
C	2.550177	-1.777982	-0.824926
C	-0.735268	1.371462	-1.482317
C	-1.980440	1.771575	-0.742847
C	0.933166	-3.610253	-1.257685
C	1.819557	-3.581269	0.749601
C	-3.238070	1.472091	-1.259112
C	-1.916490	2.417530	0.488043
C	0.514178	-4.672427	-0.518287
C	-4.397739	1.802845	-0.577884
C	-3.066384	2.756796	1.184976
C	-4.303411	2.445963	0.646072
H	3.272769	1.269295	1.739203
H	2.966783	2.477144	0.480106
H	-0.844093	-0.083093	0.826031
H	-0.280515	-1.612276	0.248363
H	2.344095	-0.684053	2.612707
H	0.999784	-1.774953	2.283738
H	0.678285	-0.138365	2.823364
H	4.879399	-0.401787	0.999721
H	5.425430	0.977329	0.046743
H	5.217790	-0.588907	-0.725558
H	3.563855	0.391493	-2.458915
H	2.224734	1.394739	-1.895551
H	3.883026	1.965274	-1.737910
H	0.488594	-0.340058	-1.917746
H	-1.189874	-0.714200	-1.656390
H	-0.883324	1.535374	-2.552932
H	0.091546	2.014205	-1.183927
H	0.725348	-3.298352	-2.266447
H	2.459293	-3.272937	1.561115
H	-3.318053	0.974426	-2.218712
H	-0.949800	2.655861	0.914412
H	-0.163670	-5.456903	-0.813911
H	-5.366803	1.567288	-0.995749
H	-2.999891	3.260927	2.139296

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	1.729227
O2	C7	1.407600
O2	C9	1.401575
O3	C15	1.205920
N4	C7	1.495612
N4	C8	1.480061
N4	C15	1.350617
N5	C15	1.425331
N5	C18	1.373879
N5	C19	1.364441
N6	C22	1.366615
N6	C19	1.296779
C7	C11	1.530488
C7	C10	1.527673
C8	C13	1.529699
C8	C9	1.528209
C8	C12	1.522288
C9	H26	1.098730
C9	H27	1.090174
C10	C14	1.527288
C10	H28	1.093678
C10	H29	1.089643
C11	H30	1.090474
C11	H32	1.090024
C11	H31	1.086815
C12	H34	1.091436
C12	H33	1.090760
C12	H35	1.087630
C13	H38	1.091376
C13	H37	1.090272
C13	H36	1.085902
C14	C16	1.534858
C14	H39	1.093900
C14	H40	1.093178
C16	C17	1.502451
C16	H41	1.093162
C16	H42	1.088934
C17	C20	1.392068
C17	C21	1.391559
C18	C22	1.360321
C18	H43	1.076137
C19	H44	1.078372
C20	C23	1.385028
C20	H45	1.083928
C21	C24	1.386749
C21	H46	1.083089
C22	H47	1.078088
C23	C25	1.385845
C23	H48	1.081288
C24	C25	1.384655
C24	H49	1.081340

Total SCF energy

	Value	Units
Total Energy	-1513.49154656	Eh
Nuclear Repulsion	2440.13138177	Eh
Electronic Energy	-3953.62292833	Eh
One Electron Energy	-6916.84486820	Eh
Two Electron Energy	2963.22193987	Eh
Potential Energy	-3021.68541005	Eh
Kinetic Energy	1508.19386349	Eh
Virial Ratio	2.00351260
Dispersion correction	-0.030866727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.62859	-28.83138	0.79721
y	-1.87437	3.05583	1.18146
z	-5.64462	5.58467	-0.05994
μ [Debye]			3.62595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49154656	Eh
Final Single Point Energy	-1513.52241328
Nuclear Repulsion	2440.13138177	Eh
Dispersion correction	-0.030866727	Eh

Report data

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