oxpoconazole_CONF333_octanol

Title:	oxpoconazole_CONF333_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212056
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_CONF333_octanol
Cl	-5.615654	2.954711	2.008670
O	2.054537	1.119450	1.152540
O	3.749770	-2.247073	-1.243337
N	2.569171	-0.595044	-0.232724
N	1.611250	-2.709044	-0.635851
N	0.513783	-4.568229	-0.210084
C	1.554033	-0.141525	0.766340
C	3.646386	0.410338	-0.382594
C	2.912231	1.629046	0.161521
C	0.134844	0.005606	0.208098
C	1.539542	-1.008712	2.017874
C	4.855599	0.078858	0.489937
C	4.052214	0.649276	-1.829473
C	-0.014373	0.799705	-1.082335
C	2.739844	-1.829706	-0.720438
C	-1.422150	0.692630	-1.676773
C	-2.488031	1.248279	-0.774847
C	0.516519	-2.713042	-1.467142
C	1.571519	-3.867016	0.075576
C	-3.312942	0.413466	-0.027218
C	-2.654721	2.625419	-0.641487
C	-0.148395	-3.864410	-1.179056
C	-4.275591	0.926515	0.830892
C	-3.610392	3.158454	0.209101
C	-4.415092	2.299580	0.942050
H	3.591626	2.348004	0.621381
H	2.360284	2.147015	-0.631447
H	-0.449063	0.480258	1.001574
H	-0.305697	-0.984979	0.083740
H	1.029972	-1.956041	1.859087
H	1.000014	-0.486687	2.808987
H	2.549616	-1.211274	2.374982
H	5.604664	0.865923	0.390167
H	5.323399	-0.858640	0.196144
H	4.586578	0.012855	1.545257
H	4.600443	1.591559	-1.888919
H	4.700101	-0.130947	-2.221255
H	3.180264	0.735941	-2.479977
H	0.215547	1.854055	-0.910610
H	0.697797	0.449133	-1.834896
H	-1.643251	-0.354047	-1.903580
H	-1.436771	1.224644	-2.630977
H	0.329162	-1.931228	-2.183868
H	2.333359	-4.122627	0.796172
H	-3.211544	-0.661903	-0.112686
H	-2.032170	3.302299	-1.215112
H	-1.065815	-4.222261	-1.619560
H	-4.907182	0.258980	1.401568
H	-3.726633	4.230562	0.294466

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	1.734423
O2	C7	1.410572
O2	C9	1.406217
O3	C15	1.211433
N4	C7	1.494762
N4	C8	1.481096
N4	C15	1.338426
N5	C15	1.433218
N5	C18	1.374590
N5	C19	1.359635
N6	C22	1.368484
N6	C19	1.300810
C7	C10	1.532116
C7	C11	1.522682
C8	C12	1.527542
C8	C9	1.523251
C8	C13	1.521593
C9	H27	1.096237
C9	H26	1.090848
C10	C14	1.522523
C10	H28	1.093547
C10	H29	1.091238
C11	H31	1.090624
C11	H32	1.090324
C11	H30	1.087339
C12	H33	1.091111
C12	H35	1.091068
C12	H34	1.088142
C13	H36	1.091781
C13	H38	1.091313
C13	H37	1.087198
C14	C16	1.531880
C14	H40	1.093817
C14	H39	1.092706
C16	C17	1.502770
C16	H41	1.093554
C16	H42	1.092592
C17	C21	1.393587
C17	C20	1.391524
C18	C22	1.360424
C18	H43	1.077048
C19	H44	1.079350
C20	C23	1.387900
C20	H45	1.083515
C21	C24	1.385977
C21	H46	1.083874
C22	H47	1.078777
C23	C25	1.384603
C23	H48	1.081749
C24	C25	1.386514
C24	H49	1.081765

Solvation input


CPCM Dielectric	-0.03145381Eh
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	-1513.51914773	Eh
Nuclear Repulsion	2417.95808995	Eh
Electronic Energy	-3931.47723768	Eh
One Electron Energy	-6872.26496557	Eh
Two Electron Energy	2940.78772789	Eh
Potential Energy	-3021.67506951	Eh
Kinetic Energy	1508.15592177	Eh
Virial Ratio	2.00355615
Dispersion correction	-0.030065252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.69478	-28.92958	0.76520
y	-1.44156	3.59198	2.15043
z	-8.53690	7.94880	-0.58810
μ [Debye]			5.99117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51914773	Eh
Final Single Point Energy	-1513.54921298
CPCM Dielectric	-0.03145381	Eh
Nuclear Repulsion	2417.95808995	Eh
Dispersion correction	-0.030065252	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License