dimethomorph_Z_CONF16_water

Title:	dimethomorph_Z_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399192
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
dimethomorph_Z_CONF16_water
Cl	-6.603555	0.281025	0.749922
O	3.755817	-3.424346	1.618921
O	1.593881	-1.446346	-1.979763
O	3.233195	2.161937	0.796471
O	2.498588	4.137806	-0.676865
N	1.748413	-2.969992	-0.312876
C	1.399444	-3.381376	1.037363
C	3.073009	-3.422309	-0.704479
C	2.485545	-2.939567	2.004179
C	4.102384	-2.984062	0.320216
C	1.113638	-1.987416	-0.984988
C	-0.767806	-0.428275	-0.411317
C	-0.265740	-1.666755	-0.529074
C	0.062992	0.790302	-0.487491
C	-2.210091	-0.243806	-0.142472
C	1.270811	0.867691	0.215932
C	-0.344169	1.877651	-1.243733
C	2.063165	1.997061	0.142030
C	-2.645300	0.729281	0.758156
C	-3.166981	-1.039776	-0.771817
C	1.655264	3.086425	-0.654936
C	0.451652	3.015540	-1.336177
C	-3.990764	0.890231	1.043821
C	-4.517448	-0.884132	-0.504082
C	-4.918144	0.079514	0.407673
C	3.719197	1.079086	1.568112
C	2.131010	5.270474	-1.443593
H	1.288083	-4.468704	1.066077
H	0.452135	-2.943706	1.345235
H	3.332615	-3.034654	-1.686332
H	3.058412	-4.513888	-0.772884
H	2.494061	-1.841730	2.066911
H	2.273198	-3.331949	2.999797
H	5.074371	-3.415502	0.077724
H	4.202213	-1.890445	0.297796
H	-0.917385	-2.515590	-0.350082
H	1.567445	0.033866	0.839963
H	-1.279645	1.847294	-1.787076
H	-1.927065	1.364489	1.259886
H	-2.860953	-1.781045	-1.498905
H	0.112524	3.840220	-1.948223
H	-4.307872	1.639987	1.755732
H	-5.245587	-1.503391	-1.009835
H	3.887438	0.189360	0.956122
H	3.043394	0.823871	2.388552
H	4.670632	1.400050	1.986127
H	2.023263	5.028535	-2.503668
H	2.935804	5.992827	-1.330719
H	1.201899	5.720290	-1.085484

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	1.731575
O2	C10	1.414423
O2	C9	1.413161
O3	C11	1.230027
O4	C18	1.350721
O4	C26	1.415696
O5	C27	1.416306
O5	C21	1.347990
N6	C7	1.454016
N6	C8	1.453444
N6	C11	1.349122
C7	C9	1.519718
C7	H29	1.087996
C7	H28	1.093393
C8	H30	1.087063
C8	H31	1.093818
C8	C10	1.517127
C9	H32	1.099661
C9	H33	1.091013
C10	H35	1.098393
C10	H34	1.090734
C11	C13	1.487738
C12	C15	1.478679
C12	C13	1.341555
C12	C14	1.476807
C13	H36	1.084989
C14	C16	1.399864
C14	C17	1.385644
C15	C20	1.394734
C15	C19	1.395506
C16	H37	1.082899
C16	C18	1.381580
C17	H38	1.082247
C17	C22	1.391642
C18	C21	1.410054
C19	H39	1.082166
C19	C23	1.384840
C20	H40	1.082492
C20	C24	1.385521
C21	C22	1.384845
C22	H41	1.081529
C23	H42	1.081438
C23	C25	1.386355
C24	H43	1.081413
C24	C25	1.385810
C26	H46	1.087650
C26	H44	1.092909
C26	H45	1.093145
C27	H48	1.087303
C27	H47	1.092659
C27	H49	1.092622

Solvation input


CPCM Dielectric	-0.05571539Eh
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	-1629.42865876	Eh
Nuclear Repulsion	2596.85042267	Eh
Electronic Energy	-4226.27908143	Eh
One Electron Energy	-7391.16859766	Eh
Two Electron Energy	3164.88951622	Eh
Potential Energy	-3253.10555931	Eh
Kinetic Energy	1623.67690055	Eh
Virial Ratio	2.00354243
Dispersion correction	-0.026227901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.49676	-32.61729	-0.12053
y	-3.34062	2.72002	-0.62061
z	1.82448	-0.55999	1.26449
μ [Debye]			3.59339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.42865876	Eh
Final Single Point Energy	-1629.45488667
CPCM Dielectric	-0.05571539	Eh
Nuclear Repulsion	2596.85042267	Eh
Dispersion correction	-0.026227901	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License