cinidon-ethyl_CONF2_octanol

Title:	cinidon-ethyl_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364346
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
cinidon-ethyl_CONF2_octanol
Cl	-2.641067	3.497814	-0.897257
Cl	-2.137584	-1.705783	-0.782385
O	2.123825	-0.200647	2.065116
O	3.308404	0.769356	-2.220140
O	-4.559567	-2.153441	0.551220
O	-5.017033	-0.074849	1.241593
N	2.372639	0.490084	-0.126100
C	6.321871	-1.701533	1.180077
C	6.350142	-2.014203	-0.315576
C	4.893526	-1.577114	1.714052
C	5.691163	-0.909756	-1.143512
C	4.080324	-0.777627	0.765679
C	4.433197	-0.481201	-0.484842
C	2.757595	-0.165163	1.043262
C	3.356816	0.330629	-1.101234
C	1.173437	1.206859	-0.304220
C	-0.038101	0.616865	0.022180
C	1.205686	2.502355	-0.805379
C	-1.237100	1.310599	-0.132265
C	0.023853	3.196369	-0.991885
C	-1.180447	2.607006	-0.649299
C	-2.515330	0.742734	0.292007
C	-2.977056	-0.495969	0.114485
C	-4.299072	-0.874852	0.693518
C	-5.799999	-2.666201	1.073272
C	-6.948515	-2.445558	0.118298
H	4.884903	-1.118706	2.705747
H	4.436530	-2.564704	1.835545
H	5.491943	-1.250399	-2.162293
H	6.357510	-0.046367	-1.240761
H	6.852345	-2.476996	1.734225
H	6.856632	-0.765224	1.363583
H	7.379233	-2.155529	-0.648892
H	5.830256	-2.958922	-0.498643
H	-0.052794	-0.385905	0.423050
H	2.144582	2.984690	-1.039787
H	0.046985	4.201568	-1.389665
H	-3.178356	1.411356	0.830184
H	-5.613277	-3.729385	1.212143
H	-6.001976	-2.230684	2.052557
H	-6.749556	-2.897949	-0.853406
H	-7.841813	-2.918485	0.528156
H	-7.170580	-1.388947	-0.027173

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	C21	1.728708
Cl2	C23	1.724163
O3	C14	1.202958
O4	C15	1.202820
O5	C24	1.312591
O5	C25	1.440185
O6	C24	1.206590
N7	C16	1.408396
N7	C14	1.394614
N7	C15	1.394603
C8	C10	1.529960
C8	H31	1.090791
C8	C9	1.528247
C8	H32	1.093763
C9	H34	1.093750
C9	H33	1.090917
C9	C11	1.529554
C10	C12	1.483202
C10	H27	1.092553
C10	H28	1.094961
C11	H29	1.092539
C11	C13	1.483234
C11	H30	1.094950
C12	C13	1.332738
C12	C14	1.483838
C13	C15	1.482431
C16	C18	1.389428
C16	C17	1.386526
C17	H35	1.080028
C17	C19	1.393814
C18	H36	1.081258
C18	C20	1.383174
C19	C21	1.396855
C19	C22	1.461626
C20	C21	1.383854
C20	H37	1.081290
C22	C23	1.333825
C22	H38	1.084571
C23	C24	1.492165
C25	H39	1.088352
C25	H40	1.090628
C25	C26	1.509883
C26	H41	1.090161
C26	H43	1.089450
C26	H42	1.090699

Solvation input


CPCM Dielectric	-0.03083296Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2010.48676464	Eh
Nuclear Repulsion	2527.56222048	Eh
Electronic Energy	-4538.04898512	Eh
One Electron Energy	-7781.79628628	Eh
Two Electron Energy	3243.74730116	Eh
Potential Energy	-4015.09064212	Eh
Kinetic Energy	2004.60387748	Eh
Virial Ratio	2.00293469
Dispersion correction	-0.020809214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.36324	-17.39168	1.97156
y	-19.79796	18.42160	-1.37637
z	7.38485	-7.13696	0.24789
μ [Debye]			6.14405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.48676464	Eh
Final Single Point Energy	-2010.50757386
CPCM Dielectric	-0.03083296	Eh
Nuclear Repulsion	2527.56222048	Eh
Dispersion correction	-0.020809214	Eh

Report data

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