oxpoconazole_CONF212_octanol

Title:	oxpoconazole_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212135
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_CONF212_octanol
Cl	-4.785687	1.600948	-2.597641
O	1.940660	1.530262	-0.242363
O	1.862206	-1.638026	2.413842
N	1.871555	-0.645776	0.372479
N	1.735891	-2.978970	0.588671
N	2.242582	-5.078412	0.173547
C	1.797457	0.743514	0.917008
C	2.128078	-0.614420	-1.091272
C	2.692729	0.801808	-1.176969
C	0.408985	1.010812	1.492904
C	2.931783	1.059855	1.887092
C	3.165058	-1.610095	-1.587991
C	0.841602	-0.705581	-1.908055
C	0.149794	2.464418	1.870695
C	1.831072	-1.691884	1.202154
C	-1.325121	2.714513	2.207351
C	-2.232418	2.455646	1.036617
C	0.654736	-3.514418	-0.066882
C	2.652047	-3.972775	0.724872
C	-3.028153	1.315741	0.971721
C	-2.254416	3.330876	-0.047646
C	0.993633	-4.809141	-0.315023
C	-3.816965	1.044220	-0.137776
C	-3.035222	3.079422	-1.164653
C	-3.810467	1.930518	-1.201032
H	3.765044	0.812970	-0.941325
H	2.558456	1.245073	-2.163608
H	0.252364	0.379140	2.369309
H	-0.319118	0.693093	0.742009
H	2.981477	2.138929	2.036923
H	3.898144	0.737032	1.495974
H	2.789868	0.595751	2.859015
H	4.029803	-1.666317	-0.926422
H	3.523726	-1.270632	-2.561868
H	2.765120	-2.611422	-1.736771
H	0.381081	-1.688815	-1.843959
H	0.105026	0.035482	-1.596427
H	1.064930	-0.527444	-2.960956
H	0.752406	2.746052	2.737673
H	0.443669	3.130908	1.056184
H	-1.436758	3.749904	2.538506
H	-1.620834	2.085847	3.051038
H	-0.249851	-2.959776	-0.246821
H	3.600937	-3.813634	1.213604
H	-3.034441	0.615724	1.798817
H	-1.650148	4.230510	-0.027939
H	0.398416	-5.560583	-0.809965
H	-4.424308	0.149439	-0.167513
H	-3.036456	3.772671	-1.995178

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	1.734989
O2	C7	1.408411
O2	C9	1.403475
O3	C15	1.213284
N4	C7	1.494031
N4	C8	1.486390
N4	C15	1.335792
N5	C15	1.428990
N5	C18	1.373081
N5	C19	1.358507
N6	C22	1.367875
N6	C19	1.301558
C7	C10	1.526748
C7	C11	1.525723
C8	C9	1.527048
C8	C13	1.526586
C8	C12	1.520995
C9	H26	1.097958
C9	H27	1.089940
C10	C14	1.524099
C10	H29	1.093125
C10	H28	1.091616
C11	H31	1.091349
C11	H30	1.090559
C11	H32	1.086355
C12	H34	1.091931
C12	H33	1.090238
C12	H35	1.088458
C13	H38	1.090967
C13	H37	1.090335
C13	H36	1.087629
C14	C16	1.533382
C14	H39	1.092753
C14	H40	1.092703
C16	C17	1.503602
C16	H42	1.092920
C16	H41	1.092777
C17	C21	1.393606
C17	C20	1.391686
C18	C22	1.361151
C18	H43	1.076236
C19	H44	1.079156
C20	C23	1.388140
C20	H45	1.083583
C21	C24	1.385854
C21	H46	1.083914
C22	H47	1.078849
C23	C25	1.384225
C23	H48	1.081842
C24	C25	1.386473
C24	H49	1.081835

Solvation input


CPCM Dielectric	-0.03103614Eh
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	-1513.52203360	Eh
Nuclear Repulsion	2425.40328502	Eh
Electronic Energy	-3938.92531863	Eh
One Electron Energy	-6887.65946602	Eh
Two Electron Energy	2948.73414739	Eh
Potential Energy	-3021.67902681	Eh
Kinetic Energy	1508.15699321	Eh
Virial Ratio	2.00355735
Dispersion correction	-0.028922433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.98169	-22.35569	0.62600
y	4.34906	-2.33059	2.01847
z	6.85749	-7.61008	-0.75259
μ [Debye]			5.70207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5220336	Eh
Final Single Point Energy	-1513.55095604
CPCM Dielectric	-0.03103614	Eh
Nuclear Repulsion	2425.40328502	Eh
Dispersion correction	-0.028922433	Eh

Report data

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