oxpoconazole_CONF180_gas

Title:	oxpoconazole_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212375
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_CONF180_gas
Cl	-5.216466	1.356589	-2.224964
O	1.825268	1.469574	-0.674707
O	2.208818	-1.271285	2.382964
N	1.888195	-0.595899	0.236370
N	1.848589	-2.870188	0.813790
N	0.873191	-4.745653	0.185588
C	1.818595	0.851447	0.588952
C	2.101916	-0.761228	-1.222372
C	2.574452	0.661714	-1.533663
C	0.483428	1.165977	1.257597
C	3.024539	1.332605	1.397137
C	3.186121	-1.763784	-1.594691
C	0.808264	-1.039864	-1.987151
C	0.238596	2.650329	1.500433
C	2.004833	-1.513037	1.218637
C	-1.192907	2.927975	1.971904
C	-2.227021	2.550056	0.947156
C	2.721337	-3.885610	1.118597
C	0.742224	-3.458192	0.274051
C	-2.336803	3.265982	-0.242365
C	-3.071003	1.461048	1.132104
C	2.109415	-5.024926	0.696392
C	-3.250763	2.908928	-1.218935
C	-3.993660	1.086864	0.165921
C	-4.075568	1.814460	-1.008535
H	3.655353	0.760620	-1.358300
H	2.370203	0.953334	-2.564417
H	0.427335	0.629252	2.206999
H	-0.306428	0.765725	0.616529
H	3.067794	2.420436	1.348340
H	3.960734	0.946407	0.992080
H	2.966479	1.034331	2.438961
H	4.076004	-1.641534	-0.975837
H	3.480577	-1.591116	-2.631644
H	2.857647	-2.798519	-1.526681
H	0.024696	-0.330355	-1.722287
H	0.990027	-0.951325	-3.059214
H	0.438943	-2.047291	-1.815018
H	0.930707	3.030496	2.255884
H	0.432176	3.217396	0.586917
H	-1.285382	3.990535	2.211415
H	-1.383336	2.388267	2.903413
H	3.673941	-3.701664	1.583950
H	-0.139691	-2.893298	0.018370
H	-1.693688	4.121024	-0.414569
H	-3.008963	0.886985	2.048822
H	2.489018	-6.033107	0.736924
H	-3.323879	3.476355	-2.136483
H	-4.641805	0.236409	0.326579

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	1.729449
O2	C7	1.406755
O2	C9	1.397040
O3	C15	1.206529
N4	C7	1.491298
N4	C8	1.483556
N4	C15	1.348924
N5	C15	1.424841
N5	C18	1.373200
N5	C19	1.364225
N6	C22	1.366442
N6	C19	1.297125
C7	C11	1.529371
C7	C10	1.526003
C8	C9	1.531325
C8	C13	1.528418
C8	C12	1.522905
C9	H26	1.099491
C9	H27	1.090511
C10	C14	1.523881
C10	H29	1.093180
C10	H28	1.092055
C11	H31	1.090725
C11	H30	1.089784
C11	H32	1.085235
C12	H34	1.091691
C12	H33	1.090787
C12	H35	1.087749
C13	H37	1.090961
C13	H36	1.089741
C13	H38	1.086709
C14	C16	1.532505
C14	H39	1.092818
C14	H40	1.092497
C16	C17	1.504102
C16	H42	1.093278
C16	H41	1.093138
C17	C20	1.392682
C17	C21	1.390126
C18	C22	1.360421
C18	H43	1.076032
C19	H44	1.078078
C20	C23	1.384377
C20	H45	1.083673
C21	C24	1.387379
C21	H46	1.083406
C22	H47	1.078040
C23	C25	1.386518
C23	H48	1.081302
C24	C25	1.383998
C24	H49	1.081285

Total SCF energy

	Value	Units
Total Energy	-1513.49288286	Eh
Nuclear Repulsion	2415.95327391	Eh
Electronic Energy	-3929.44615677	Eh
One Electron Energy	-6868.76920538	Eh
Two Electron Energy	2939.32304860	Eh
Potential Energy	-3021.68910581	Eh
Kinetic Energy	1508.19622295	Eh
Virial Ratio	2.00351192
Dispersion correction	-0.028532970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.81960	-25.59832	1.22128
y	4.22993	-3.02255	1.20738
z	4.40892	-4.86623	-0.45731
μ [Debye]			4.51727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49288286	Eh
Final Single Point Energy	-1513.52141583
Nuclear Repulsion	2415.95327391	Eh
Dispersion correction	-0.028532970	Eh

Report data

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