oxpoconazole_CONF298_octanol

Title:	oxpoconazole_CONF298_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212078
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_CONF298_octanol
Cl	-6.041067	1.579652	-1.536734
O	2.361914	1.686129	-0.054630
O	2.467130	-1.672996	2.341415
N	2.183336	-0.508413	0.412805
N	1.763975	-2.818031	0.516785
N	1.832931	-4.942552	-0.050900
C	2.433328	0.818613	1.048474
C	2.243245	-0.399026	-1.070533
C	2.867331	0.995678	-1.168233
C	1.350275	1.203310	2.056720
C	3.820397	0.908060	1.684021
C	3.152974	-1.419945	-1.739096
C	0.868829	-0.386818	-1.731250
C	-0.094895	1.146669	1.563130
C	2.173204	-1.614262	1.166085
C	-0.587084	2.426707	0.879939
C	-1.954065	2.255929	0.279962
C	0.507603	-3.138366	0.061618
C	2.511213	-3.952163	0.449645
C	-2.130927	2.229540	-1.100360
C	-3.077477	2.076450	1.085691
C	0.577394	-4.451615	-0.286029
C	-3.380079	2.023848	-1.669332
C	-4.333765	1.868261	0.538405
C	-4.473673	1.840241	-0.840878
H	3.963270	0.941309	-1.152518
H	2.569332	1.518991	-2.076535
H	1.585645	2.211096	2.413227
H	1.462665	0.556252	2.926547
H	3.900220	0.305324	2.584028
H	4.015852	1.945287	1.959384
H	4.607100	0.588913	0.999158
H	4.090115	-1.550118	-1.196589
H	3.402618	-1.059127	-2.738824
H	2.682119	-2.392860	-1.868605
H	0.216261	0.374970	-1.305287
H	0.982991	-0.166544	-2.793751
H	0.363849	-1.347043	-1.661020
H	-0.235424	0.292741	0.895249
H	-0.739769	0.945570	2.421911
H	0.111817	2.733426	0.102329
H	-0.602113	3.234055	1.618122
H	-0.313652	-2.442741	0.074407
H	3.544789	-3.975434	0.758306
H	-1.280179	2.379282	-1.754418
H	-2.978874	2.100965	2.164613
H	-0.213506	-5.069045	-0.682053
H	-3.492206	2.008683	-2.745182
H	-5.192204	1.731782	1.182344

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	1.734603
O2	C7	1.405177
O2	C9	1.404379
O3	C15	1.212948
N4	C7	1.492504
N4	C8	1.488572
N4	C15	1.338072
N5	C15	1.427627
N5	C18	1.374140
N5	C19	1.359826
N6	C22	1.368458
N6	C19	1.300570
C7	C10	1.528907
C7	C11	1.528359
C8	C9	1.531087
C8	C13	1.525030
C8	C12	1.522123
C9	H26	1.097399
C9	H27	1.089804
C10	C14	1.528187
C10	H28	1.094591
C10	H29	1.089915
C11	H31	1.090810
C11	H32	1.090777
C11	H30	1.086128
C12	H34	1.091773
C12	H33	1.090638
C12	H35	1.088596
C13	H37	1.091083
C13	H36	1.089775
C13	H38	1.087184
C14	C16	1.532154
C14	H39	1.093164
C14	H40	1.092615
C16	C17	1.502589
C16	H42	1.094052
C16	H41	1.089595
C17	C21	1.394083
C17	C20	1.391857
C18	C22	1.360276
C18	H43	1.076344
C19	H44	1.078931
C20	C23	1.387955
C20	H45	1.083507
C21	C24	1.386046
C21	H46	1.083696
C22	H47	1.078693
C23	C25	1.384195
C23	H48	1.081784
C24	C25	1.386644
C24	H49	1.081759

Solvation input


CPCM Dielectric	-0.03038351Eh
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	-1513.51914893	Eh
Nuclear Repulsion	2421.83905634	Eh
Electronic Energy	-3935.35820527	Eh
One Electron Energy	-6880.21885716	Eh
Two Electron Energy	2944.86065189	Eh
Potential Energy	-3021.67931261	Eh
Kinetic Energy	1508.16016368	Eh
Virial Ratio	2.00355333
Dispersion correction	-0.030091240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.48584	-28.42955	1.05630
y	3.36542	-1.33980	2.02562
z	1.68788	-2.67414	-0.98626
μ [Debye]			6.32475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51914893	Eh
Final Single Point Energy	-1513.54924017
CPCM Dielectric	-0.03038351	Eh
Nuclear Repulsion	2421.83905634	Eh
Dispersion correction	-0.030091240	Eh

Report data

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