dimethomorph_E_CONF1_water

Title:	dimethomorph_E_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399216
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_E_CONF1_water
Cl	-3.051570	-4.003791	0.337005
O	-4.532112	1.190946	1.549131
O	-1.904613	2.618280	-2.285405
O	4.557450	-1.646671	-0.637363
O	5.855843	0.271892	0.480985
N	-2.544644	2.264818	-0.147640
C	-2.282026	2.041939	1.264293
C	-3.957427	2.464833	-0.434250
C	-3.165112	0.928638	1.796334
C	-4.768951	1.330578	0.163259
C	-1.625239	2.313035	-1.123990
C	0.339647	0.869500	-0.449689
C	-0.196845	2.046823	-0.798325
C	1.788519	0.747617	-0.185824
C	-0.482018	-0.350090	-0.287716
C	2.469346	-0.424298	-0.545059
C	2.500083	1.772031	0.418319
C	3.825716	-0.557127	-0.318943
C	-1.403367	-0.744684	-1.255010
C	-0.350470	-1.126564	0.863996
C	4.539987	0.494867	0.289957
C	3.866189	1.648764	0.652103
C	-2.196378	-1.867267	-1.070687
C	-1.138076	-2.247014	1.064937
C	-2.060852	-2.605089	0.093513
C	3.885278	-2.757677	-1.200755
C	6.612698	1.278405	1.128025
H	-2.491795	2.967276	1.810734
H	-1.236768	1.799854	1.435023
H	-4.123424	2.500627	-1.507562
H	-4.281154	3.422331	-0.014818
H	-2.874838	-0.028548	1.346206
H	-3.034702	0.847127	2.876109
H	-5.832113	1.533536	0.029641
H	-4.534652	0.394607	-0.362412
H	0.453882	2.896172	-0.978346
H	1.919570	-1.226918	-1.018340
H	1.995094	2.673757	0.738673
H	-1.499860	-0.186014	-2.176836
H	0.363987	-0.845498	1.627032
H	4.386077	2.464723	1.135103
H	-2.904070	-2.161946	-1.833543
H	-1.034422	-2.829559	1.970125
H	4.636381	-3.530645	-1.345522
H	3.438249	-2.517893	-2.168763
H	3.107846	-3.143960	-0.536668
H	7.629239	0.899692	1.202242
H	6.240403	1.483517	2.134796
H	6.625532	2.209779	0.556744

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	1.731236
O2	C10	1.412880
O2	C9	1.413720
O3	C11	1.232927
O4	C26	1.415472
O4	C18	1.350530
O5	C21	1.348216
O5	C27	1.415824
N6	C11	1.341972
N6	C8	1.455372
N6	C7	1.453340
C7	H28	1.094920
C7	H29	1.086424
C7	C9	1.517349
C8	H31	1.094315
C8	H30	1.086662
C8	C10	1.517275
C9	H32	1.096850
C9	H33	1.090672
C10	H34	1.090577
C10	H35	1.098757
C11	C13	1.489039
C12	C15	1.479449
C12	C14	1.477738
C12	C13	1.339948
C13	H36	1.085010
C14	C17	1.385906
C14	C16	1.402127
C15	C20	1.395227
C15	C19	1.392927
C16	H37	1.081872
C16	C18	1.381489
C17	C22	1.391436
C17	H38	1.082012
C18	C21	1.409835
C19	H39	1.082214
C19	C23	1.386735
C20	H40	1.082437
C20	C24	1.384236
C21	C22	1.384425
C22	H41	1.081370
C23	C25	1.384959
C23	H42	1.081486
C24	H43	1.081420
C24	C25	1.386866
C26	H46	1.092990
C26	H44	1.087471
C26	H45	1.092873
C27	H48	1.092823
C27	H47	1.087330
C27	H49	1.092696

Solvation input


CPCM Dielectric	-0.04854853Eh
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	-1629.42770302	Eh
Nuclear Repulsion	2636.89377035	Eh
Electronic Energy	-4266.32147337	Eh
One Electron Energy	-7470.37408840	Eh
Two Electron Energy	3204.05261503	Eh
Potential Energy	-3253.11692642	Eh
Kinetic Energy	1623.68922340	Eh
Virial Ratio	2.00353422
Dispersion correction	-0.028040096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.59604	-9.64335	0.95269
y	14.37121	-14.29319	0.07803
z	4.08264	-2.25267	1.82997
μ [Debye]			5.24774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.42770302	Eh
Final Single Point Energy	-1629.45574312
CPCM Dielectric	-0.04854853	Eh
Nuclear Repulsion	2636.89377035	Eh
Dispersion correction	-0.028040096	Eh

Report data

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