oxpoconazole_CONF2_octanol

Title:	oxpoconazole_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212144
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_CONF2_octanol
Cl	-5.435282	-0.751242	-0.244451
O	3.257622	1.429105	1.021770
O	1.800699	-1.498983	-1.964084
N	2.496837	-0.338362	-0.143280
N	0.515878	-1.604848	-0.096884
N	-0.698876	-2.915709	1.188462
C	2.236643	0.464719	1.093220
C	3.811048	0.021340	-0.729381
C	4.383291	0.821203	0.438909
C	0.902695	1.209065	1.100995
C	2.399572	-0.352943	2.373298
C	4.677745	-1.194882	-1.019257
C	3.674631	0.913520	-1.961303
C	0.638378	2.119262	-0.089992
C	1.658248	-1.134393	-0.816163
C	-0.666388	2.913502	0.054368
C	-1.893136	2.048025	-0.006672
C	-0.786681	-1.455963	-0.509644
C	0.508453	-2.516710	0.914929
C	-2.438149	1.684173	-1.236202
C	-2.489027	1.546494	1.147098
C	-1.517935	-2.250252	0.315863
C	-3.531063	0.835165	-1.320836
C	-3.579223	0.691572	1.084867
C	-4.087796	0.338219	-0.153398
H	4.906491	0.170745	1.151630
H	5.078543	1.595608	0.115541
H	0.901927	1.810983	2.015670
H	0.090125	0.493313	1.228180
H	1.512390	-0.938692	2.601136
H	2.552976	0.329271	3.210272
H	3.251448	-1.031863	2.329510
H	4.346368	-1.744255	-1.898055
H	4.699191	-1.879516	-0.170121
H	5.702144	-0.866969	-1.205443
H	3.115654	1.823238	-1.740617
H	4.667172	1.211104	-2.302960
H	3.183011	0.401188	-2.785262
H	1.457549	2.832523	-0.196739
H	0.602860	1.548292	-1.022521
H	-0.707494	3.657076	-0.744506
H	-0.647371	3.469639	0.995458
H	-1.068372	-0.795137	-1.311197
H	1.415634	-2.869281	1.379656
H	-2.003193	2.067474	-2.152013
H	-2.098346	1.821692	2.119544
H	-2.588606	-2.379148	0.328998
H	-3.938321	0.564737	-2.285934
H	-4.021383	0.305942	1.993652

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	1.735204
O2	C7	1.406252
O2	C9	1.405846
O3	C15	1.212823
N4	C7	1.497188
N4	C8	1.483257
N4	C15	1.337785
N5	C15	1.429580
N5	C18	1.374481
N5	C19	1.362099
N6	C22	1.369350
N6	C19	1.300640
C7	C11	1.527651
C7	C10	1.527589
C8	C13	1.527163
C8	C9	1.527136
C8	C12	1.521311
C9	H26	1.097636
C9	H27	1.089791
C10	C14	1.522095
C10	H28	1.094959
C10	H29	1.090297
C11	H31	1.090630
C11	H32	1.090203
C11	H30	1.087246
C12	H35	1.091598
C12	H34	1.090970
C12	H33	1.088075
C13	H37	1.091065
C13	H36	1.090296
C13	H38	1.087696
C14	C16	1.534298
C14	H40	1.094019
C14	H39	1.091411
C16	C17	1.502560
C16	H42	1.093298
C16	H41	1.092150
C17	C20	1.393259
C17	C21	1.392051
C18	C22	1.359077
C18	H43	1.076349
C19	H44	1.078543
C20	C23	1.386520
C20	H45	1.083889
C21	C24	1.386828
C21	H46	1.083521
C22	H47	1.078482
C23	C25	1.385575
C23	H48	1.081852
C24	C25	1.384487
C24	H49	1.081714

Solvation input


CPCM Dielectric	-0.03022417Eh
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	-1513.52135861	Eh
Nuclear Repulsion	2519.75803732	Eh
Electronic Energy	-4033.27939593	Eh
One Electron Energy	-7076.59294735	Eh
Two Electron Energy	3043.31355142	Eh
Potential Energy	-3021.67657537	Eh
Kinetic Energy	1508.15521677	Eh
Virial Ratio	2.00355808
Dispersion correction	-0.033357460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.02144	-33.59238	2.42906
y	12.07449	-9.89474	2.17976
z	1.90719	-1.35649	0.55070
μ [Debye]			8.41290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52135861	Eh
Final Single Point Energy	-1513.55471607
CPCM Dielectric	-0.03022417	Eh
Nuclear Repulsion	2519.75803732	Eh
Dispersion correction	-0.033357460	Eh

Report data

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