oxpoconazole_CONF142_octanol

Title:	oxpoconazole_CONF142_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435814
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_CONF142_octanol
Cl	-6.006702	1.562111	-2.055039
O	2.870409	1.633867	-0.273814
O	1.912076	-1.300294	2.464344
N	2.367370	-0.452241	0.411194
N	1.651037	-2.673538	0.674372
N	1.645395	-4.858184	0.412650
C	2.590978	0.934113	0.913173
C	2.781485	-0.570015	-1.011941
C	3.545326	0.752004	-1.133929
C	1.346860	1.555788	1.543650
C	3.784384	1.011566	1.861600
C	3.720423	-1.732420	-1.300991
C	1.599482	-0.576165	-1.975640
C	0.078077	1.462904	0.709491
C	1.997367	-1.413790	1.259693
C	-1.111698	2.125853	1.406305
C	-2.360863	2.011490	0.580526
C	0.470110	-2.985674	0.045261
C	2.304756	-3.844263	0.893328
C	-2.709670	3.001567	-0.333877
C	-3.169281	0.880112	0.662849
C	0.492686	-4.337715	-0.108220
C	-3.827263	2.874418	-1.145721
C	-4.290441	0.732924	-0.139915
C	-4.609105	1.735445	-1.042083
H	4.597541	0.627491	-0.845110
H	3.520417	1.152520	-2.147806
H	1.586050	2.607473	1.730539
H	1.181411	1.109633	2.524898
H	4.683856	0.576844	1.423303
H	3.591165	0.499889	2.800425
H	3.993379	2.057923	2.088345
H	4.486672	-1.841082	-0.532464
H	4.232349	-1.538316	-2.245712
H	3.201940	-2.681749	-1.418895
H	0.936043	0.273147	-1.816284
H	1.971168	-0.518390	-2.999991
H	1.013043	-1.489470	-1.903870
H	0.228738	1.934894	-0.264311
H	-0.174722	0.417073	0.512724
H	-0.885380	3.178472	1.595339
H	-1.268016	1.658803	2.382475
H	-0.275945	-2.247251	-0.195429
H	3.263303	-3.879254	1.387452
H	-2.100750	3.893812	-0.419174
H	-2.924845	0.093866	1.367586
H	-0.262033	-4.960079	-0.562882
H	-4.081494	3.656669	-1.848314
H	-4.905784	-0.153059	-0.058453

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	1.734763
O2	C7	1.405943
O2	C9	1.404633
O3	C15	1.212988
N4	C7	1.491295
N4	C8	1.486834
N4	C15	1.334702
N5	C15	1.431611
N5	C19	1.358634
N5	C18	1.373972
N6	C19	1.301478
N6	C22	1.367820
C7	C10	1.527027
C7	C11	1.526346
C8	C12	1.521953
C8	C13	1.525085
C8	C9	1.531688
C9	H27	1.090404
C9	H26	1.098215
C10	H28	1.094614
C10	C14	1.521269
C10	H29	1.090539
C11	H32	1.090851
C11	H30	1.090934
C11	H31	1.086526
C12	H34	1.091899
C12	H33	1.090678
C12	H35	1.088095
C13	H37	1.091230
C13	H36	1.089439
C13	H38	1.087744
C14	C16	1.529907
C14	H39	1.092595
C14	H40	1.093795
C16	H41	1.093142
C16	C17	1.501800
C16	H42	1.093380
C17	C20	1.392139
C17	C21	1.392958
C18	C22	1.360912
C18	H43	1.076939
C19	H44	1.078979
C20	H45	1.083587
C20	C23	1.387181
C21	H46	1.083783
C21	C24	1.386757
C22	H47	1.078729
C23	H48	1.081752
C23	C25	1.385380
C24	H49	1.081780
C24	C25	1.385822

Solvation input


CPCM Dielectric	-0.03126173Eh
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	-1513.52330513	Eh
Nuclear Repulsion	2395.56072021	Eh
Electronic Energy	-3909.08402534	Eh
One Electron Energy	-6827.78764266	Eh
Two Electron Energy	2918.70361732	Eh
Potential Energy	-3021.68052586	Eh
Kinetic Energy	1508.15722072	Eh
Virial Ratio	2.00355804
Dispersion correction	-0.028765863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.16929	-30.55812	1.61117
y	2.20736	-0.42821	1.77914
z	3.08716	-4.11687	-1.02971
μ [Debye]			6.63868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52330513	Eh
Final Single Point Energy	-1513.552071
CPCM Dielectric	-0.03126173	Eh
Nuclear Repulsion	2395.56072021	Eh
Dispersion correction	-0.028765863	Eh

Report data

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