oxpoconazole_CONF57_octanol

Title:	oxpoconazole_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211989
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_CONF57_octanol
Cl	-5.198305	-0.692010	-0.617069
O	3.188100	1.322986	0.919628
O	2.430400	-2.400198	-1.410454
N	2.466849	-0.419992	-0.309794
N	0.667984	-1.920857	-0.055283
N	-0.809485	-3.063772	1.106369
C	2.040957	0.523247	0.769893
C	3.727475	0.041877	-0.936168
C	3.798760	1.447190	-0.340440
C	0.846956	1.358408	0.304515
C	1.801808	-0.144932	2.114591
C	4.916624	-0.794607	-0.469700
C	3.656929	0.117846	-2.454501
C	0.392562	2.423705	1.292519
C	1.936755	-1.599153	-0.646056
C	-0.819528	3.202438	0.767268
C	-1.964997	2.293233	0.417475
C	-0.568383	-1.563402	-0.539626
C	0.459760	-2.848426	0.915418
C	-2.295933	2.027200	-0.907660
C	-2.673799	1.628785	1.416242
C	-1.461989	-2.272728	0.201186
C	-3.293278	1.119988	-1.237462
C	-3.671230	0.717494	1.108927
C	-3.969711	0.467720	-0.221306
H	4.823895	1.790953	-0.204342
H	3.279735	2.177091	-0.974174
H	0.012938	0.683933	0.120085
H	1.078184	1.823688	-0.659102
H	0.801143	-0.560819	2.203941
H	1.911028	0.595848	2.906487
H	2.532234	-0.932206	2.302503
H	4.835351	-1.830935	-0.792924
H	5.011943	-0.781172	0.617056
H	5.838734	-0.390045	-0.889948
H	3.719567	-0.859160	-2.928099
H	2.738655	0.604396	-2.785740
H	4.495444	0.713915	-2.819243
H	0.125167	1.963662	2.247405
H	1.200999	3.127949	1.501871
H	-0.529334	3.782559	-0.112120
H	-1.130486	3.923208	1.527552
H	-0.696475	-0.873951	-1.356886
H	1.274198	-3.308194	1.453993
H	-1.761397	2.528182	-1.705979
H	-2.442595	1.815265	2.458618
H	-2.537966	-2.258918	0.126500
H	-3.531592	0.924724	-2.274628
H	-4.205717	0.206561	1.898664

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	1.735236
O2	C7	1.406393
O2	C9	1.405740
O3	C15	1.212296
N4	C7	1.495596
N4	C8	1.481501
N4	C15	1.335849
N5	C15	1.436066
N5	C18	1.375124
N5	C19	1.358677
N6	C22	1.367797
N6	C19	1.301468
C7	C10	1.529611
C7	C11	1.520483
C8	C9	1.528031
C8	C12	1.526883
C8	C13	1.521868
C9	H27	1.097161
C9	H26	1.089769
C10	C14	1.522328
C10	H29	1.094765
C10	H28	1.088355
C11	H32	1.090245
C11	H31	1.089855
C11	H30	1.087325
C12	H35	1.091130
C12	H34	1.091011
C12	H33	1.088602
C13	H38	1.091532
C13	H37	1.090723
C13	H36	1.087547
C14	C16	1.533452
C14	H39	1.093136
C14	H40	1.092409
C16	C17	1.503698
C16	H42	1.092811
C16	H41	1.092738
C17	C21	1.393351
C17	C20	1.391501
C18	C22	1.360323
C18	H43	1.076877
C19	H44	1.079240
C20	C23	1.387984
C20	H45	1.083524
C21	C24	1.385555
C21	H46	1.083872
C22	H47	1.078654
C23	C25	1.384048
C23	H48	1.081959
C24	C25	1.386001
C24	H49	1.081856

Solvation input


CPCM Dielectric	-0.03178944Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.52047035	Eh
Nuclear Repulsion	2500.70377518	Eh
Electronic Energy	-4014.22424552	Eh
One Electron Energy	-7038.22941521	Eh
Two Electron Energy	3024.00516969	Eh
Potential Energy	-3021.68724965	Eh
Kinetic Energy	1508.16677930	Eh
Virial Ratio	2.00354980
Dispersion correction	-0.032212821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.28224	-30.50493	1.77731
y	15.10294	-11.94531	3.15764
z	2.50060	-2.60576	-0.10515
μ [Debye]			9.21400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52047035	Eh
Final Single Point Energy	-1513.55268317
CPCM Dielectric	-0.03178944	Eh
Nuclear Repulsion	2500.70377518	Eh
Dispersion correction	-0.032212821	Eh

Report data

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