oxpoconazole_CONF152_gas

Title:	oxpoconazole_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435885
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF152_gas
Cl	-4.805587	1.016192	-2.705419
O	2.550244	1.585443	0.291654
O	1.675302	-2.369831	-1.430310
N	2.336214	-0.618345	-0.140966
N	0.931740	-2.302024	0.712111
N	0.479096	-3.315492	2.617203
C	2.027162	0.426375	0.888137
C	3.211214	-0.051888	-1.192814
C	3.667556	1.209740	-0.464725
C	0.526240	0.638574	1.082084
C	2.750212	0.172906	2.212639
C	4.390028	-0.956168	-1.520503
C	2.435014	0.336871	-2.452758
C	0.160097	1.963512	1.743104
C	1.672087	-1.768444	-0.385786
C	-1.328486	2.016447	2.106529
C	-2.229721	1.775203	0.927934
C	-0.395592	-2.649530	0.662539
C	1.407853	-2.751455	1.907817
C	-2.422162	2.762960	-0.033822
C	-2.856229	0.547917	0.738106
C	-0.655144	-3.245388	1.858342
C	-3.210118	2.539767	-1.150881
C	-3.648552	0.305091	-0.373711
C	-3.819976	1.305910	-1.315174
H	4.544889	1.011881	0.167151
H	3.919471	2.020033	-1.149169
H	0.122786	-0.175734	1.686101
H	0.034854	0.580220	0.107516
H	3.772097	-0.174371	2.058842
H	2.234030	-0.560625	2.826878
H	2.796624	1.100573	2.782271
H	4.081705	-1.847530	-2.061083
H	4.914266	-1.263841	-0.614755
H	5.100023	-0.416701	-2.150013
H	1.613214	1.013652	-2.216431
H	3.102958	0.854163	-3.143714
H	2.032507	-0.530898	-2.967028
H	0.736556	2.115490	2.659135
H	0.408076	2.793334	1.079209
H	-1.549498	2.991453	2.547975
H	-1.535721	1.274617	2.882106
H	-1.013311	-2.426944	-0.190342
H	2.449596	-2.673526	2.175685
H	-1.949676	3.730507	0.089686
H	-2.722268	-0.240286	1.469584
H	-1.595119	-3.639305	2.210328
H	-3.352613	3.318958	-1.886893
H	-4.131979	-0.653423	-0.504225

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	1.728626
O2	C9	1.400588
O2	C7	1.404580
O3	C15	1.205283
N4	C15	1.350455
N4	C7	1.498668
N4	C8	1.480839
N5	C15	1.427655
N5	C19	1.363226
N5	C18	1.372963
N6	C22	1.366486
N6	C19	1.297673
C7	C11	1.530148
C7	C10	1.528205
C8	C9	1.526456
C8	C13	1.530058
C8	C12	1.521415
C9	H26	1.099149
C9	H27	1.090183
C10	H28	1.091196
C10	H29	1.093000
C10	C14	1.525277
C11	H30	1.090185
C11	H32	1.089587
C11	H31	1.087107
C12	H35	1.091513
C12	H34	1.090811
C12	H33	1.087114
C13	H37	1.091403
C13	H36	1.090522
C13	H38	1.086052
C14	H39	1.092939
C14	C16	1.533219
C14	H40	1.091263
C16	C17	1.503166
C16	H41	1.092867
C16	H42	1.093059
C17	C20	1.392003
C17	C21	1.390963
C18	H43	1.076349
C18	C22	1.361014
C19	H44	1.078450
C20	C23	1.385103
C20	H45	1.083810
C21	C24	1.386678
C21	H46	1.083637
C22	H47	1.078248
C23	H48	1.081276
C23	C25	1.386118
C24	H49	1.081427
C24	C25	1.384694

Total SCF energy

	Value	Units
Total Energy	-1513.49190989	Eh
Nuclear Repulsion	2463.18862506	Eh
Electronic Energy	-3976.68053495	Eh
One Electron Energy	-6963.12376690	Eh
Two Electron Energy	2986.44323195	Eh
Potential Energy	-3021.69041498	Eh
Kinetic Energy	1508.19850508	Eh
Virial Ratio	2.00350975
Dispersion correction	-0.029965271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.40696	-28.24965	1.15731
y	6.32050	-4.82783	1.49267
z	10.92571	-10.67464	0.25107
μ [Debye]			4.84309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49190989	Eh
Final Single Point Energy	-1513.52187517
Nuclear Repulsion	2463.18862506	Eh
Dispersion correction	-0.029965271	Eh

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