oxpoconazole_CONF313_octanol

Title:	oxpoconazole_CONF313_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212069
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_CONF313_octanol
Cl	-6.382562	3.875458	0.913087
O	2.163409	1.244372	0.152449
O	3.901873	-2.524562	-1.391556
N	2.982800	-0.822975	-0.206389
N	2.070491	-2.991426	-0.139472
N	1.099664	-4.443645	1.199073
C	1.804813	-0.098100	0.372533
C	4.067040	0.134415	-0.534633
C	3.562849	1.339950	0.251505
C	0.515317	-0.356726	-0.405128
C	1.648884	-0.342201	1.871586
C	5.428677	-0.309339	-0.021597
C	4.107572	0.461492	-2.026325
C	-0.636191	0.561432	-0.007579
C	3.058948	-2.087199	-0.637525
C	-1.886462	0.275057	-0.841904
C	-3.033522	1.155181	-0.435733
C	1.244201	-3.754767	-0.928844
C	1.958146	-3.469015	1.129936
C	-3.181646	2.430485	-0.975583
C	-3.945498	0.742011	0.531709
C	0.636910	-4.623061	-0.077152
C	-4.205285	3.272856	-0.568666
C	-4.976907	1.568815	0.952343
C	-5.096838	2.832258	0.396602
H	3.899992	1.309292	1.295569
H	3.885728	2.287117	-0.180263
H	0.195078	-1.387696	-0.253289
H	0.723717	-0.242709	-1.473544
H	1.039462	0.448969	2.308000
H	2.609747	-0.341746	2.386405
H	1.150842	-1.284071	2.088460
H	5.869496	-1.094933	-0.631344
H	5.371528	-0.662360	1.009104
H	6.111849	0.541913	-0.040797
H	3.146471	0.837460	-2.380044
H	4.854319	1.235633	-2.210303
H	4.377185	-0.404407	-2.626808
H	-0.882701	0.424600	1.048597
H	-0.354686	1.609382	-0.131868
H	-2.167667	-0.775161	-0.727043
H	-1.659215	0.423900	-1.900847
H	1.148661	-3.592250	-1.989433
H	2.551525	-3.085681	1.944958
H	-2.488115	2.778607	-1.732014
H	-3.855894	-0.245593	0.968649
H	-0.107841	-5.366792	-0.313573
H	-4.304580	4.258991	-1.002241
H	-5.677350	1.227767	1.702922

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	1.734390
O2	C7	1.406861
O2	C9	1.406193
O3	C15	1.212589
N4	C7	1.499416
N4	C8	1.483211
N4	C15	1.337886
N5	C15	1.429241
N5	C18	1.374246
N5	C19	1.360922
N6	C22	1.369336
N6	C19	1.300644
C7	C10	1.527889
C7	C11	1.526781
C8	C13	1.527667
C8	C9	1.524971
C8	C12	1.521243
C9	H26	1.097577
C9	H27	1.089862
C10	C14	1.525461
C10	H29	1.094506
C10	H28	1.090187
C11	H31	1.090090
C11	H30	1.089863
C11	H32	1.087290
C12	H35	1.091660
C12	H34	1.090979
C12	H33	1.087782
C13	H37	1.091226
C13	H36	1.090956
C13	H38	1.087682
C14	C16	1.530126
C14	H39	1.093160
C14	H40	1.092196
C16	C17	1.501779
C16	H41	1.093264
C16	H42	1.093232
C17	C20	1.392760
C17	C21	1.392248
C18	C22	1.359454
C18	H43	1.077213
C19	H44	1.078566
C20	C23	1.386725
C20	H45	1.083680
C21	C24	1.387207
C21	H46	1.083655
C22	H47	1.078742
C23	C25	1.385906
C23	H48	1.081808
C24	C25	1.385467
C24	H49	1.081805

Solvation input


CPCM Dielectric	-0.03144942Eh
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	-1513.52266036	Eh
Nuclear Repulsion	2337.14129917	Eh
Electronic Energy	-3850.66395953	Eh
One Electron Energy	-6710.95847429	Eh
Two Electron Energy	2860.29451476	Eh
Potential Energy	-3021.67815238	Eh
Kinetic Energy	1508.15549202	Eh
Virial Ratio	2.00355876
Dispersion correction	-0.027344153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.82221	-31.71922	1.10299
y	-6.11815	7.61476	1.49661
z	-3.79639	3.62561	-0.17078
μ [Debye]			4.74547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52266036	Eh
Final Single Point Energy	-1513.55000452
CPCM Dielectric	-0.03144942	Eh
Nuclear Repulsion	2337.14129917	Eh
Dispersion correction	-0.027344153	Eh

Report data

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