oxpoconazole_CONF371_octanol

Title:	oxpoconazole_CONF371_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212031
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_CONF371_octanol
Cl	-6.902898	3.983533	0.443642
O	1.447341	0.938525	0.032104
O	1.377817	-3.041013	1.146263
N	2.196302	-1.186214	0.119453
N	3.282407	-3.255227	-0.065189
N	4.456179	-4.459077	-1.483984
C	1.020644	-0.328962	0.468121
C	3.338657	-0.342476	-0.328824
C	2.839417	1.000904	0.202646
C	-0.202260	-0.744690	-0.348502
C	0.749395	-0.293079	1.971262
C	4.675633	-0.681275	0.313247
C	3.455197	-0.278640	-1.848084
C	-1.494618	0.022255	-0.073037
C	2.205032	-2.479740	0.459327
C	-1.505211	1.486941	-0.517576
C	-2.847394	2.122881	-0.291992
C	4.140204	-4.015708	0.690340
C	3.504859	-3.579193	-1.366993
C	-3.868085	2.011432	-1.233159
C	-3.116704	2.813869	0.886523
C	4.870273	-4.729874	-0.207865
C	-5.116322	2.576053	-1.016355
C	-4.357735	3.385921	1.123831
C	-5.349651	3.262405	0.164743
H	3.119300	1.140147	1.255302
H	3.230561	1.845667	-0.364638
H	-0.400155	-1.798626	-0.148552
H	0.053614	-0.671281	-1.409833
H	0.119571	0.567005	2.201325
H	1.668201	-0.189026	2.549715
H	0.235040	-1.183943	2.320220
H	5.176538	-1.529581	-0.148696
H	4.580353	-0.869966	1.383252
H	5.340678	0.176609	0.193999
H	4.185064	0.483453	-2.125403
H	3.800132	-1.216282	-2.277866
H	2.506301	-0.017479	-2.317386
H	-2.295215	-0.502631	-0.601723
H	-1.756739	-0.043526	0.986431
H	-1.242061	1.541199	-1.577598
H	-0.746437	2.055854	0.019665
H	4.168808	-3.957188	1.765286
H	2.912764	-3.170137	-2.169769
H	-3.689101	1.480428	-2.160788
H	-2.342245	2.917246	1.637580
H	5.670997	-5.423124	-0.002846
H	-5.893075	2.483417	-1.763608
H	-4.541957	3.924362	2.043795

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	1.735047
O2	C7	1.406664
O2	C9	1.403870
O3	C15	1.212927
N4	C7	1.496203
N4	C8	1.489235
N4	C15	1.337460
N5	C15	1.427317
N5	C18	1.372943
N5	C19	1.359828
N6	C22	1.368680
N6	C19	1.301112
C7	C10	1.528135
C7	C11	1.527840
C8	C9	1.528519
C8	C13	1.525060
C8	C12	1.521363
C9	H26	1.098093
C9	H27	1.090151
C10	C14	1.527833
C10	H29	1.094205
C10	H28	1.090836
C11	H31	1.090706
C11	H30	1.090574
C11	H32	1.086265
C12	H35	1.092003
C12	H34	1.090685
C12	H33	1.088081
C13	H36	1.091053
C13	H38	1.090345
C13	H37	1.087596
C14	C16	1.530697
C14	H39	1.093604
C14	H40	1.093392
C16	C17	1.502253
C16	H41	1.093544
C16	H42	1.089967
C17	C20	1.392848
C17	C21	1.392440
C18	C22	1.360076
C18	H43	1.076918
C19	H44	1.078125
C20	C23	1.387046
C20	H45	1.083742
C21	C24	1.386981
C21	H46	1.083771
C22	H47	1.078790
C23	C25	1.385826
C23	H48	1.081810
C24	C25	1.385281
C24	H49	1.081753

Solvation input


CPCM Dielectric	-0.03119291Eh
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	-1513.52122784	Eh
Nuclear Repulsion	2321.46781999	Eh
Electronic Energy	-3834.98904783	Eh
One Electron Energy	-6679.70372204	Eh
Two Electron Energy	2844.71467421	Eh
Potential Energy	-3021.67877836	Eh
Kinetic Energy	1508.15755052	Eh
Virial Ratio	2.00355644
Dispersion correction	-0.027875346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.80547	-30.25061	1.55486
y	-6.99755	8.58766	1.59011
z	-1.39467	1.68054	0.28587
μ [Debye]			5.69937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52122784	Eh
Final Single Point Energy	-1513.54910319
CPCM Dielectric	-0.03119291	Eh
Nuclear Repulsion	2321.46781999	Eh
Dispersion correction	-0.027875346	Eh

Report data

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