cinidon-ethyl_CONF27_water

Title:	cinidon-ethyl_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364324
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_CONF27_water
Cl	-2.807884	3.318516	-0.423231
Cl	-2.043319	-1.550722	-1.720153
O	2.012390	-0.621017	1.941120
O	3.374107	1.192263	-2.002841
O	-4.895053	-0.862817	0.803287
O	-4.635552	-2.413277	-0.787737
N	2.337168	0.461737	-0.072937
C	6.357685	-1.650724	1.127085
C	6.502823	-1.693807	-0.392918
C	4.893283	-1.726558	1.561523
C	5.812914	-0.506170	-1.066566
C	4.080147	-0.829870	0.705554
C	4.485049	-0.288538	-0.443578
C	2.702210	-0.365545	0.986936
C	3.389016	0.552795	-0.981566
C	1.107623	1.141587	-0.179329
C	-0.079277	0.433100	-0.072087
C	1.086082	2.517898	-0.368854
C	-1.307196	1.088571	-0.125745
C	-0.125502	3.180065	-0.456144
C	-1.305778	2.469572	-0.322277
C	-2.564950	0.370993	0.089856
C	-2.959577	-0.760859	-0.494297
C	-4.247918	-1.442968	-0.184765
C	-6.179045	-1.398314	1.184157
C	-6.689840	-0.582577	2.341862
H	4.780577	-1.455304	2.613421
H	4.514992	-2.749601	1.470811
H	5.709537	-0.670750	-2.141216
H	6.411905	0.403089	-0.955636
H	6.915685	-2.470974	1.580326
H	6.796786	-0.723960	1.506846
H	7.557856	-1.705964	-0.668599
H	6.068526	-2.623140	-0.771397
H	-0.054973	-0.636601	0.081245
H	2.005205	3.084013	-0.433103
H	-0.145027	4.249803	-0.611049
H	-3.245971	0.812980	0.807836
H	-6.858572	-1.340861	0.332486
H	-6.064192	-2.446588	1.463163
H	-7.662582	-0.970792	2.642778
H	-6.025980	-0.644662	3.203861
H	-6.819290	0.465679	2.073056

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	1.728358
Cl2	C23	1.722247
O3	C14	1.204817
O4	C15	1.205049
O5	C25	1.442378
O5	C24	1.315905
O6	C24	1.206373
N7	C14	1.393191
N7	C16	1.409005
N7	C15	1.392940
C8	C9	1.527524
C8	H32	1.093581
C8	C10	1.529366
C8	H31	1.090689
C9	H33	1.090524
C9	H34	1.093398
C9	C11	1.529790
C10	H28	1.094509
C10	H27	1.092140
C10	C12	1.482539
C11	H29	1.092083
C11	C13	1.482802
C11	H30	1.094462
C12	C14	1.481041
C12	C13	1.333226
C13	C15	1.482754
C16	C18	1.389466
C16	C17	1.386429
C17	H35	1.080908
C17	C19	1.392949
C18	H36	1.081389
C18	C20	1.383481
C19	C21	1.394916
C19	C22	1.464017
C20	C21	1.384114
C20	H37	1.081072
C22	H38	1.083807
C22	C23	1.333437
C23	C24	1.490270
C25	H40	1.090832
C25	H39	1.091055
C25	C26	1.505530
C26	H43	1.089887
C26	H41	1.089719
C26	H42	1.089774

Solvation input


CPCM Dielectric	-0.04026403Eh
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	-2010.47693126	Eh
Nuclear Repulsion	2528.35097669	Eh
Electronic Energy	-4538.82790795	Eh
One Electron Energy	-7783.19018071	Eh
Two Electron Energy	3244.36227276	Eh
Potential Energy	-4015.07792032	Eh
Kinetic Energy	2004.60098907	Eh
Virial Ratio	2.00293123
Dispersion correction	-0.020711726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.89137	-18.17050	1.72087
y	-12.01115	12.43680	0.42566
z	15.34850	-13.69797	1.65052
μ [Debye]			6.15662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.47693126	Eh
Final Single Point Energy	-2010.49764298
CPCM Dielectric	-0.04026403	Eh
Nuclear Repulsion	2528.35097669	Eh
Dispersion correction	-0.020711726	Eh

Report data

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