cinidon-ethyl_CONF33_water

Title:	cinidon-ethyl_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364319
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_CONF33_water
Cl	-2.685290	2.820143	-0.490773
Cl	-3.293515	0.358728	1.640160
O	2.275688	-1.355758	1.392450
O	3.703441	1.579401	-1.773879
O	-5.284047	-1.340019	0.621945
O	-4.278147	-2.040111	-1.247941
N	2.630736	0.283401	-0.193307
C	6.567976	-2.263525	0.152956
C	7.172685	-0.904661	-0.195754
C	5.260015	-2.127749	0.935744
C	6.243994	-0.079984	-1.088393
C	4.430819	-1.057894	0.330288
C	4.857937	-0.173162	-0.570783
C	3.000504	-0.788430	0.615061
C	3.720672	0.695082	-0.955751
C	1.352477	0.875059	-0.230478
C	0.233394	0.096175	-0.477059
C	1.216337	2.242111	-0.024940
C	-1.039701	0.661415	-0.497267
C	-0.034472	2.826429	-0.102179
C	-1.152510	2.041492	-0.337999
C	-2.185476	-0.226291	-0.726500
C	-3.201520	-0.424420	0.110681
C	-4.303911	-1.360108	-0.248896
C	-6.434553	-2.174291	0.373002
C	-7.463114	-1.860866	1.427426
H	5.456390	-1.886421	1.984802
H	4.710983	-3.072044	0.941263
H	6.273529	-0.441248	-2.120820
H	6.563083	0.964071	-1.124687
H	6.378412	-2.820328	-0.768669
H	7.279691	-2.851640	0.732988
H	7.372702	-0.349798	0.724847
H	8.132523	-1.040368	-0.694940
H	0.335323	-0.966212	-0.657032
H	2.078063	2.858448	0.191359
H	-0.137400	3.894676	0.028129
H	-2.173186	-0.808984	-1.640831
H	-6.822657	-1.969039	-0.625247
H	-6.131047	-3.221280	0.414562
H	-8.339491	-2.486542	1.262046
H	-7.091144	-2.066431	2.430427
H	-7.783521	-0.820814	1.378993

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	1.725993
Cl2	C23	1.720782
O3	C14	1.204804
O4	C15	1.204845
O5	C24	1.311272
O5	C25	1.442791
O6	C24	1.208784
N7	C14	1.392483
N7	C16	1.409038
N7	C15	1.392395
C8	H32	1.090346
C8	C9	1.527672
C8	H31	1.093324
C8	C10	1.530344
C9	H34	1.090363
C9	H33	1.093337
C9	C11	1.529498
C10	H27	1.094223
C10	H28	1.092318
C10	C12	1.482812
C11	C13	1.482483
C11	H30	1.092330
C11	H29	1.094207
C12	C14	1.483074
C12	C13	1.333083
C13	C15	1.481695
C16	C18	1.389104
C16	C17	1.385572
C17	C19	1.393081
C17	H35	1.082334
C18	H36	1.081309
C18	C20	1.382721
C19	C21	1.393809
C19	C22	1.467437
C20	C21	1.386271
C20	H37	1.081076
C22	H38	1.084289
C22	C23	1.331342
C23	C24	1.489991
C25	H40	1.090885
C25	H39	1.090529
C25	C26	1.505982
C26	H43	1.089364
C26	H42	1.089325
C26	H41	1.089430

Solvation input


CPCM Dielectric	-0.04048537Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2010.47450180	Eh
Nuclear Repulsion	2519.00058874	Eh
Electronic Energy	-4529.47509053	Eh
One Electron Energy	-7764.96020715	Eh
Two Electron Energy	3235.48511661	Eh
Potential Energy	-4015.09727636	Eh
Kinetic Energy	2004.62277456	Eh
Virial Ratio	2.00291912
Dispersion correction	-0.020613535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.99544	-21.20487	1.79056
y	-20.36871	19.62999	-0.73872
z	0.53516	-0.11209	0.42308
μ [Debye]			5.03944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.4745018	Eh
Final Single Point Energy	-2010.49511533
CPCM Dielectric	-0.04048537	Eh
Nuclear Repulsion	2519.00058874	Eh
Dispersion correction	-0.020613535	Eh

Report data

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