oxpoconazole_CONF109_octanol

Title:	oxpoconazole_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212209
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_CONF109_octanol
Cl	-6.061562	1.600098	-1.984358
O	2.813031	1.651306	-0.313131
O	2.052015	-1.330182	2.439291
N	2.374090	-0.448521	0.372716
N	1.743088	-2.693159	0.650234
N	0.478309	-4.304370	-0.154767
C	2.579881	0.939730	0.876251
C	2.766070	-0.552620	-1.057742
C	3.488570	0.791852	-1.194246
C	1.335530	1.527236	1.538527
C	3.795102	1.042021	1.795320
C	3.734505	-1.687522	-1.359733
C	1.569824	-0.591198	-2.003039
C	0.060141	1.442381	0.712891
C	2.076974	-1.428639	1.230703
C	-1.133558	2.057549	1.445809
C	-2.387278	1.964088	0.624362
C	2.416954	-3.867387	0.880874
C	0.571456	-3.022004	0.041662
C	-2.765205	2.997790	-0.227915
C	-3.172661	0.813934	0.649884
C	1.631508	-4.841923	0.348771
C	-3.891278	2.896519	-1.031718
C	-4.301683	0.692106	-0.146071
C	-4.651394	1.739271	-0.983789
H	4.550531	0.696769	-0.935297
H	3.423968	1.194438	-2.204714
H	1.561568	2.575867	1.755015
H	1.185723	1.048711	2.507245
H	3.999483	2.093617	1.999658
H	4.687758	0.607081	1.343569
H	3.627607	0.544143	2.746549
H	3.245545	-2.655749	-1.447412
H	4.523338	-1.760866	-0.609875
H	4.214187	-1.490682	-2.320262
H	1.011228	-1.521472	-1.927884
H	0.883001	0.236166	-1.827934
H	1.922673	-0.517955	-3.032697
H	0.193110	1.952979	-0.243631
H	-0.175333	0.400130	0.480006
H	-0.919352	3.103622	1.679295
H	-1.276139	1.545655	2.401251
H	3.379295	-3.895803	1.363912
H	-0.182639	-2.287337	-0.195126
H	-2.173892	3.904903	-0.268880
H	-2.904522	-0.006851	1.304860
H	1.833650	-5.900610	0.305186
H	-4.169716	3.713050	-1.684448
H	-4.899627	-0.208686	-0.108932

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	1.734670
O2	C7	1.405464
O2	C9	1.404058
O3	C15	1.212849
N4	C7	1.491019
N4	C8	1.486841
N4	C15	1.336058
N5	C15	1.430886
N5	C18	1.373354
N5	C19	1.360596
N6	C22	1.368350
N6	C19	1.300663
C7	C10	1.527148
C7	C11	1.527060
C8	C9	1.532398
C8	C13	1.525149
C8	C12	1.522192
C9	H26	1.097204
C9	H27	1.089630
C10	C14	1.521674
C10	H28	1.094343
C10	H29	1.090799
C11	H31	1.090911
C11	H30	1.090587
C11	H32	1.086634
C12	H35	1.091539
C12	H34	1.090836
C12	H33	1.088225
C13	H38	1.090900
C13	H37	1.089458
C13	H36	1.087698
C14	C16	1.529875
C14	H40	1.093604
C14	H39	1.092394
C16	C17	1.501774
C16	H42	1.093268
C16	H41	1.093009
C17	C21	1.392958
C17	C20	1.392029
C18	C22	1.360066
C18	H43	1.077141
C19	H44	1.079103
C20	C23	1.387226
C20	H45	1.083597
C21	C24	1.386751
C21	H46	1.083780
C22	H47	1.078693
C23	C25	1.385387
C23	H48	1.081807
C24	C25	1.385866
C24	H49	1.081824

Solvation input


CPCM Dielectric	-0.03097045Eh
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	-1513.52338873	Eh
Nuclear Repulsion	2393.09404524	Eh
Electronic Energy	-3906.61743397	Eh
One Electron Energy	-6823.07654478	Eh
Two Electron Energy	2916.45911081	Eh
Potential Energy	-3021.68429031	Eh
Kinetic Energy	1508.16090159	Eh
Virial Ratio	2.00355565
Dispersion correction	-0.028666446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.08426	-31.54188	2.54239
y	1.21584	0.10456	1.32041
z	3.55832	-4.20392	-0.64560
μ [Debye]			7.46440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52338873	Eh
Final Single Point Energy	-1513.55205517
CPCM Dielectric	-0.03097045	Eh
Nuclear Repulsion	2393.09404524	Eh
Dispersion correction	-0.028666446	Eh

Report data

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