oxpoconazole_CONF256_octanol

Title:	oxpoconazole_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212110
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_CONF256_octanol
Cl	-6.621576	4.401231	1.050288
O	1.786176	0.807366	0.958318
O	1.008397	-3.098868	-0.134632
N	2.261938	-1.223887	0.105038
N	3.222688	-3.242537	-0.617188
N	4.969408	-4.573940	-0.477326
C	1.147088	-0.414044	0.679682
C	3.447391	-0.368591	-0.155842
C	2.773045	0.999299	-0.022985
C	0.027853	-0.211162	-0.351289
C	0.647646	-0.978299	1.998489
C	4.517259	-0.516430	0.922181
C	4.042696	-0.516597	-1.548448
C	-1.083769	0.715422	0.127211
C	2.067221	-2.510080	-0.195167
C	-2.103717	0.977576	-0.982428
C	-3.242941	1.832495	-0.506790
C	3.381235	-3.806011	-1.859266
C	4.193903	-3.762194	0.180771
C	-4.379463	1.257329	0.056128
C	-3.173660	3.221797	-0.570343
C	4.477847	-4.603972	-1.754094
C	-5.420815	2.036135	0.538057
C	-4.203886	4.019132	-0.093890
C	-5.322933	3.416031	0.457629
H	3.464362	1.772108	0.312434
H	2.342358	1.322909	-0.979242
H	-0.401637	-1.178916	-0.610296
H	0.459006	0.186962	-1.275329
H	1.481382	-1.266384	2.639644
H	0.007940	-1.845094	1.852621
H	0.067253	-0.223547	2.529107
H	5.280497	0.251356	0.786717
H	5.026228	-1.476554	0.871239
H	4.102151	-0.401738	1.924008
H	4.661688	0.358228	-1.757154
H	4.686778	-1.387941	-1.649553
H	3.270483	-0.561396	-2.317594
H	-1.601447	0.273917	0.982984
H	-0.670895	1.668259	0.468379
H	-2.488862	0.023414	-1.352099
H	-1.603981	1.460452	-1.826476
H	2.731534	-3.572814	-2.686249
H	4.260511	-3.533253	1.232958
H	-4.461538	0.178545	0.118346
H	-2.302074	3.697905	-1.004059
H	4.939357	-5.196209	-2.528713
H	-6.297325	1.569276	0.967112
H	-4.132792	5.096819	-0.156572

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	1.734456
O2	C7	1.406383
O2	C9	1.404886
O3	C15	1.213031
N4	C7	1.492967
N4	C8	1.484887
N4	C15	1.335039
N5	C15	1.431677
N5	C18	1.373098
N5	C19	1.360162
N6	C22	1.368456
N6	C19	1.301319
C7	C10	1.535171
C7	C11	1.518907
C8	C9	1.530855
C8	C12	1.525978
C8	C13	1.521724
C9	H27	1.097562
C9	H26	1.089798
C10	C14	1.524212
C10	H29	1.094644
C10	H28	1.089997
C11	H30	1.090499
C11	H32	1.089983
C11	H31	1.087122
C12	H33	1.091044
C12	H35	1.090471
C12	H34	1.087880
C13	H36	1.091800
C13	H38	1.090828
C13	H37	1.088257
C14	C16	1.529810
C14	H39	1.093282
C14	H40	1.093050
C16	C17	1.501649
C16	H41	1.093352
C16	H42	1.093308
C17	C20	1.392614
C17	C21	1.392479
C18	C22	1.360280
C18	H43	1.077215
C19	H44	1.078864
C20	C23	1.386798
C20	H45	1.083689
C21	C24	1.387125
C21	H46	1.083721
C22	H47	1.078782
C23	C25	1.385699
C23	H48	1.081811
C24	C25	1.385702
C24	H49	1.081847

Solvation input


CPCM Dielectric	-0.03251553Eh
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	-1513.52376168	Eh
Nuclear Repulsion	2303.49910111	Eh
Electronic Energy	-3817.02286279	Eh
One Electron Energy	-6643.68434453	Eh
Two Electron Energy	2826.66148174	Eh
Potential Energy	-3021.67914867	Eh
Kinetic Energy	1508.15538699	Eh
Virial Ratio	2.00355956
Dispersion correction	-0.027138002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.34302	-29.36908	0.97394
y	-8.56765	10.26256	1.69491
z	-4.41655	3.51959	-0.89696
μ [Debye]			5.46682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52376168	Eh
Final Single Point Energy	-1513.55089969
CPCM Dielectric	-0.03251553	Eh
Nuclear Repulsion	2303.49910111	Eh
Dispersion correction	-0.027138002	Eh

Report data

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