oxpoconazole_CONF160_octanol

Title:	oxpoconazole_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435805
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF160_octanol
Cl	-4.828705	0.845102	-2.642755
O	2.491313	1.629923	0.184602
O	1.980621	-2.520804	-1.293659
N	2.361317	-0.585724	-0.176347
N	0.974628	-2.263747	0.723366
N	-0.866521	-2.997913	1.676390
C	2.043562	0.470303	0.838203
C	3.261741	-0.039867	-1.221107
C	3.632234	1.286801	-0.561970
C	0.546269	0.635486	1.098046
C	2.833085	0.260398	2.127736
C	4.505118	-0.886593	-1.449700
C	2.508722	0.220072	-2.525259
C	0.160775	1.981799	1.703963
C	1.819956	-1.797628	-0.333420
C	-1.317864	2.012618	2.108556
C	-2.239832	1.731627	0.955614
C	1.339303	-2.719404	1.965929
C	-0.360878	-2.478576	0.595462
C	-2.488704	2.708326	-0.006195
C	-2.819177	0.477617	0.782216
C	0.184908	-3.163027	2.535740
C	-3.283629	2.447433	-1.111498
C	-3.616809	0.195445	-0.317784
C	-3.839786	1.186062	-1.259610
H	4.519198	1.186134	0.075206
H	3.829481	2.073455	-1.289393
H	0.212354	-0.148381	1.779411
H	0.006939	0.497541	0.157665
H	2.787817	1.161003	2.740015
H	3.883376	0.040569	1.937400
H	2.425973	-0.553473	2.721943
H	4.966605	-1.179550	-0.505928
H	5.238397	-0.300975	-2.007056
H	4.298125	-1.785634	-2.025539
H	3.172472	0.711589	-3.238261
H	2.156243	-0.700142	-2.986593
H	1.650063	0.873831	-2.365010
H	0.755731	2.191029	2.596463
H	0.359031	2.790036	0.997526
H	-1.542354	2.994652	2.531415
H	-1.490032	1.283966	2.904771
H	2.360293	-2.727500	2.306972
H	-0.901886	-2.206825	-0.297908
H	-2.055758	3.695837	0.104345
H	-2.644575	-0.303318	1.513018
H	0.059324	-3.601028	3.513663
H	-3.466423	3.219997	-1.846479
H	-4.056030	-0.786405	-0.434575

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	1.734158
O2	C7	1.404419
O2	C9	1.405988
O3	C15	1.212788
N4	C8	1.483323
N4	C15	1.336583
N4	C7	1.498490
N5	C15	1.431308
N5	C18	1.372798
N5	C19	1.358708
N6	C22	1.367936
N6	C19	1.301457
C7	C11	1.526533
C7	C10	1.528624
C8	C9	1.527015
C8	C13	1.528208
C8	C12	1.521574
C9	H26	1.096737
C9	H27	1.089438
C10	H28	1.090965
C10	H29	1.092805
C10	C14	1.525877
C11	H30	1.089965
C11	H31	1.089800
C11	H32	1.086834
C12	H34	1.091463
C12	H33	1.090642
C12	H35	1.087525
C13	H36	1.091112
C13	H38	1.091043
C13	H37	1.088055
C14	H39	1.092843
C14	C16	1.533303
C14	H40	1.091607
C16	C17	1.502750
C16	H41	1.092518
C16	H42	1.092947
C17	C20	1.393182
C17	C21	1.392210
C18	H43	1.076474
C18	C22	1.361658
C19	H44	1.079189
C20	C23	1.386242
C20	H45	1.083900
C21	C24	1.387746
C21	H46	1.083705
C22	H47	1.078865
C23	H48	1.081881
C23	C25	1.386472
C24	H49	1.081936
C24	C25	1.384947

Solvation input


CPCM Dielectric	-0.03020906Eh
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	-1513.52035210	Eh
Nuclear Repulsion	2467.19328637	Eh
Electronic Energy	-3980.71363847	Eh
One Electron Energy	-6971.55319384	Eh
Two Electron Energy	2990.83955537	Eh
Potential Energy	-3021.68132699	Eh
Kinetic Energy	1508.16097490	Eh
Virial Ratio	2.00355358
Dispersion correction	-0.030212561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.67176	-28.98975	2.68201
y	6.91963	-4.88282	2.03681
z	11.88716	-10.72813	1.15903
μ [Debye]			9.05290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5203521	Eh
Final Single Point Energy	-1513.55056466
CPCM Dielectric	-0.03020906	Eh
Nuclear Repulsion	2467.19328637	Eh
Dispersion correction	-0.030212561	Eh

Report data

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