oxpoconazole_CONF153_gas

Title:	oxpoconazole_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212399
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_CONF153_gas
Cl	-4.752858	1.280850	-2.647874
O	2.555667	1.541475	0.536517
O	1.712397	-2.163800	-1.674834
N	2.344481	-0.592999	-0.158622
N	0.878936	-2.337163	0.428255
N	0.323832	-3.544890	2.187199
C	2.015416	0.323279	0.980425
C	3.266064	0.081290	-1.102046
C	3.699074	1.248193	-0.217355
C	0.511787	0.520050	1.172009
C	2.709831	-0.089376	2.280268
C	4.451637	-0.792697	-1.482612
C	2.546290	0.622491	-2.339340
C	0.139994	1.777357	1.951589
C	1.673856	-1.691727	-0.566549
C	-1.354216	1.803152	2.294021
C	-2.236218	1.679546	1.083092
C	-0.451445	-2.643908	0.285368
C	1.293850	-2.929295	1.583766
C	-2.859446	0.477333	0.764999
C	-2.412487	2.756025	0.218490
C	-0.773941	-3.365583	1.393421
C	-3.633622	0.344856	-0.377830
C	-3.181870	2.643394	-0.927795
C	-3.789473	1.432441	-1.220584
H	4.552193	0.973707	0.418742
H	3.978047	2.130034	-0.794203
H	0.100255	-0.345681	1.693419
H	0.030891	0.554985	0.191253
H	3.734670	-0.419024	2.109193
H	2.180009	-0.888894	2.791320
H	2.742722	0.763659	2.957421
H	4.161933	-1.609383	-2.139316
H	4.930608	-1.212501	-0.597017
H	5.194344	-0.191546	-2.010274
H	1.718658	1.274766	-2.058743
H	3.246179	1.211436	-2.934690
H	2.162274	-0.173808	-2.969807
H	0.702137	1.836916	2.886968
H	0.402399	2.666078	1.375448
H	-1.578384	2.733074	2.822647
H	-1.578532	0.992550	2.992226
H	-1.027736	-2.309044	-0.559755
H	2.324212	-2.906765	1.901170
H	-2.736666	-0.378380	1.418350
H	-1.941756	3.706211	0.442543
H	-1.735904	-3.773382	1.659821
H	-4.115286	-0.595621	-0.608054
H	-3.311852	3.490270	-1.587384

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	1.728655
O2	C7	1.404609
O2	C9	1.400613
O3	C15	1.205253
N4	C7	1.498425
N4	C8	1.481226
N4	C15	1.350313
N5	C15	1.427628
N5	C18	1.372743
N5	C19	1.363077
N6	C22	1.366507
N6	C19	1.297699
C7	C11	1.530388
C7	C10	1.528504
C8	C13	1.530317
C8	C9	1.527036
C8	C12	1.521272
C9	H26	1.098988
C9	H27	1.090056
C10	C14	1.525384
C10	H29	1.092870
C10	H28	1.091200
C11	H30	1.090059
C11	H32	1.089627
C11	H31	1.086791
C12	H35	1.091523
C12	H34	1.090838
C12	H33	1.087274
C13	H37	1.091395
C13	H36	1.090492
C13	H38	1.085840
C14	C16	1.533163
C14	H39	1.092925
C14	H40	1.091155
C16	C17	1.503182
C16	H42	1.093107
C16	H41	1.092910
C17	C21	1.391910
C17	C20	1.391011
C18	C22	1.361102
C18	H43	1.076326
C19	H44	1.078378
C20	C23	1.386707
C20	H45	1.083599
C21	C24	1.385137
C21	H46	1.083808
C22	H47	1.078259
C23	C25	1.384689
C23	H48	1.081434
C24	C25	1.386115
C24	H49	1.081273

Total SCF energy

	Value	Units
Total Energy	-1513.49172458	Eh
Nuclear Repulsion	2466.01656818	Eh
Electronic Energy	-3979.50829276	Eh
One Electron Energy	-6968.78832555	Eh
Two Electron Energy	2989.28003279	Eh
Potential Energy	-3021.69106422	Eh
Kinetic Energy	1508.19933964	Eh
Virial Ratio	2.00350908
Dispersion correction	-0.030079236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.50428	-28.30918	1.19510
y	5.13856	-3.68840	1.45016
z	12.30355	-11.83860	0.46495
μ [Debye]			4.92047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49172458	Eh
Final Single Point Energy	-1513.52180382
Nuclear Repulsion	2466.01656818	Eh
Dispersion correction	-0.030079236	Eh

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