oxpoconazole_CONF276_octanol

Title:	oxpoconazole_CONF276_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212096
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_CONF276_octanol
Cl	-6.422582	4.732301	0.525273
O	1.813719	1.048530	0.162535
O	1.322323	-2.927858	1.176397
N	2.314230	-1.151980	0.167150
N	3.131235	-3.329828	-0.132918
N	4.049255	-4.657290	-1.628829
C	1.279106	-0.171632	0.614900
C	3.509983	-0.439643	-0.360001
C	3.212954	0.944484	0.217623
C	-0.044795	-0.398587	-0.110878
C	1.129154	-0.139475	2.135139
C	4.843588	-0.941886	0.173600
C	3.518539	-0.369946	-1.883705
C	-1.095063	0.671547	0.170339
C	2.180005	-2.447756	0.465734
C	-2.356103	0.452459	-0.668271
C	-3.394182	1.503054	-0.395188
C	3.953409	-4.183692	0.559644
C	3.215128	-3.675400	-1.445383
C	-4.368417	1.314018	0.581458
C	-3.377456	2.717182	-1.077737
C	4.527770	-4.974204	-0.386478
C	-5.302066	2.298215	0.871844
C	-4.301043	3.714415	-0.802584
C	-5.258881	3.494480	0.174477
H	3.590492	1.034331	1.245252
H	3.654471	1.746283	-0.375219
H	-0.445336	-1.373758	0.170455
H	0.158688	-0.437080	-1.185539
H	2.096061	-0.144076	2.639554
H	0.553830	-0.980506	2.511259
H	0.613641	0.775688	2.426473
H	5.203485	-1.834531	-0.333604
H	4.809847	-1.137570	1.245881
H	5.593121	-0.164929	0.009402
H	2.572654	0.000374	-2.279967
H	4.307043	0.308341	-2.213425
H	3.723753	-1.335610	-2.340110
H	-1.371795	0.665554	1.228032
H	-0.695314	1.666184	-0.042133
H	-2.765978	-0.538723	-0.457078
H	-2.091497	0.461272	-1.729160
H	4.072215	-4.130184	1.628548
H	2.612369	-3.202163	-2.204016
H	-4.407638	0.379568	1.128721
H	-2.633264	2.893067	-1.845691
H	5.258372	-5.753986	-0.238389
H	-6.053191	2.128652	1.631676
H	-4.272687	4.648452	-1.347674

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	1.734779
O2	C7	1.406855
O2	C9	1.404179
O3	C15	1.212913
N4	C7	1.494337
N4	C8	1.488334
N4	C15	1.336490
N5	C15	1.428732
N5	C18	1.372842
N5	C19	1.359788
N6	C22	1.368520
N6	C19	1.301356
C7	C11	1.527955
C7	C10	1.526753
C8	C9	1.528948
C8	C13	1.525321
C8	C12	1.521670
C9	H26	1.098467
C9	H27	1.090541
C10	C14	1.525560
C10	H29	1.094433
C10	H28	1.091119
C11	H30	1.090580
C11	H32	1.090024
C11	H31	1.086185
C12	H35	1.091981
C12	H34	1.090512
C12	H33	1.087932
C13	H37	1.091113
C13	H36	1.090348
C13	H38	1.087624
C14	C16	1.530192
C14	H39	1.093312
C14	H40	1.092816
C16	C17	1.501976
C16	H42	1.093426
C16	H41	1.093180
C17	C21	1.392932
C17	C20	1.392374
C18	C22	1.360127
C18	H43	1.076816
C19	H44	1.078330
C20	C23	1.387324
C20	H45	1.083620
C21	C24	1.386793
C21	H46	1.083748
C22	H47	1.078782
C23	C25	1.385365
C23	H48	1.081797
C24	C25	1.385811
C24	H49	1.081828

Solvation input


CPCM Dielectric	-0.03188190Eh
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	-1513.52360995	Eh
Nuclear Repulsion	2302.76403604	Eh
Electronic Energy	-3816.28764599	Eh
One Electron Energy	-6642.36318255	Eh
Two Electron Energy	2826.07553656	Eh
Potential Energy	-3021.67458564	Eh
Kinetic Energy	1508.15097568	Eh
Virial Ratio	2.00356240
Dispersion correction	-0.027013863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.18320	-29.57355	1.60966
y	-10.35528	11.64106	1.28578
z	-1.55043	1.82093	0.27050
μ [Debye]			5.28145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52360995	Eh
Final Single Point Energy	-1513.55062382
CPCM Dielectric	-0.0318819	Eh
Nuclear Repulsion	2302.76403604	Eh
Dispersion correction	-0.027013863	Eh

Report data

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