oxpoconazole_CONF362_octanol

Title:	oxpoconazole_CONF362_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212038
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_CONF362_octanol
Cl	-5.429681	4.406475	1.335555
O	1.679803	1.180653	0.898449
O	0.566633	-2.784502	0.549163
N	1.905089	-0.979576	0.246165
N	2.515185	-3.096331	-0.574915
N	3.254816	-4.453576	-2.139501
C	1.039725	-0.067857	1.044882
C	3.073379	-0.248641	-0.304022
C	2.505748	1.166769	-0.238035
C	-0.406419	0.013492	0.539622
C	1.066022	-0.422902	2.524201
C	4.294022	-0.366196	0.604718
C	3.430688	-0.578054	-1.746150
C	-0.597428	0.285339	-0.946318
C	1.581105	-2.269917	0.129247
C	-2.067994	0.201666	-1.369399
C	-2.931971	1.237498	-0.706485
C	3.667509	-3.658317	-0.084728
C	2.303830	-3.629635	-1.805769
C	-3.758782	0.916624	0.366116
C	-2.898469	2.563690	-1.133613
C	4.107413	-4.487514	-1.071353
C	-4.529143	1.881373	1.000459
C	-3.660548	3.542359	-0.515104
C	-4.471899	3.190354	0.552587
H	3.289990	1.915004	-0.113597
H	1.952267	1.409322	-1.152743
H	-0.875659	0.812402	1.120981
H	-0.932043	-0.901661	0.811902
H	2.089199	-0.484410	2.896131
H	0.570902	-1.371148	2.721426
H	0.543430	0.345814	3.095130
H	4.678436	-1.383258	0.646098
H	4.077504	-0.043086	1.623194
H	5.097332	0.264441	0.221127
H	4.023517	0.246785	-2.146592
H	4.039516	-1.474490	-1.847134
H	2.545442	-0.673857	-2.375364
H	-0.212125	1.273558	-1.209611
H	-0.037432	-0.437073	-1.546598
H	-2.451032	-0.797447	-1.146871
H	-2.124514	0.320358	-2.454161
H	4.040443	-3.452981	0.903902
H	1.450593	-3.361053	-2.409651
H	-3.810612	-0.106446	0.718935
H	-2.269435	2.844583	-1.970340
H	4.988681	-5.109596	-1.061976
H	-5.165154	1.609396	1.832192
H	-3.622313	4.565140	-0.865451

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	1.734744
O2	C7	1.410645
O2	C9	1.404982
O3	C15	1.212551
N4	C7	1.489307
N4	C8	1.483871
N4	C15	1.335521
N5	C15	1.432239
N5	C18	1.372575
N5	C19	1.357971
N6	C22	1.367119
N6	C19	1.301780
C7	C10	1.534027
C7	C11	1.521556
C8	C9	1.526416
C8	C12	1.526302
C8	C13	1.521813
C9	H27	1.096296
C9	H26	1.091044
C10	C14	1.522630
C10	H28	1.093811
C10	H29	1.089918
C11	H32	1.090865
C11	H30	1.090416
C11	H31	1.087755
C12	H35	1.090941
C12	H34	1.090217
C12	H33	1.088072
C13	H36	1.091861
C13	H38	1.090298
C13	H37	1.088332
C14	C16	1.532502
C14	H40	1.093531
C14	H39	1.092867
C16	C17	1.502950
C16	H41	1.092915
C16	H42	1.092699
C17	C21	1.393681
C17	C20	1.391779
C18	C22	1.361805
C18	H43	1.076398
C19	H44	1.079270
C20	C23	1.388016
C20	H45	1.083439
C21	C24	1.386041
C21	H46	1.083834
C22	H47	1.078753
C23	C25	1.384665
C23	H48	1.081786
C24	C25	1.386421
C24	H49	1.081798

Solvation input


CPCM Dielectric	-0.03224915Eh
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	-1513.52104677	Eh
Nuclear Repulsion	2384.20931628	Eh
Electronic Energy	-3897.73036305	Eh
One Electron Energy	-6805.15710297	Eh
Two Electron Energy	2907.42673992	Eh
Potential Energy	-3021.67593024	Eh
Kinetic Energy	1508.15488347	Eh
Virial Ratio	2.00355810
Dispersion correction	-0.029168943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.24948	-26.65181	1.59767
y	-9.62858	10.97927	1.35069
z	-4.92758	4.85637	-0.07121
μ [Debye]			5.32078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52104677	Eh
Final Single Point Energy	-1513.55021572
CPCM Dielectric	-0.03224915	Eh
Nuclear Repulsion	2384.20931628	Eh
Dispersion correction	-0.029168943	Eh

Report data

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