dimethomorph_Z_CONF3_water

Title:	dimethomorph_Z_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399189
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_CONF3_water
Cl	-6.313605	0.592941	-1.547211
O	4.203664	-1.859962	-0.505138
O	0.680850	-2.916100	2.643624
O	1.521243	2.941117	-1.595056
O	3.018414	3.277842	0.469768
N	1.770407	-2.668319	0.679142
C	1.838929	-2.339153	-0.734359
C	3.046516	-3.115854	1.216798
C	2.972810	-1.363261	-0.993699
C	4.128260	-2.104952	0.884627
C	0.688265	-2.555964	1.464558
C	-0.856298	-0.793973	0.506338
C	-0.586187	-2.050348	0.883811
C	0.146434	0.289401	0.565621
C	-2.199139	-0.451179	-0.012067
C	0.319453	1.117770	-0.552036
C	0.936890	0.499101	1.682970
C	1.282986	2.106838	-0.560575
C	-2.790724	0.772308	0.303987
C	-2.905279	-1.337668	-0.825136
C	2.102094	2.294728	0.572402
C	1.911642	1.494628	1.685609
C	-4.056211	1.096379	-0.156549
C	-4.169738	-1.026603	-1.297510
C	-4.736412	0.191216	-0.956095
C	0.656241	2.872487	-2.713094
C	3.888971	3.491694	1.565632
H	0.900233	-1.918279	-1.083795
H	2.012420	-3.259724	-1.300864
H	3.296472	-4.090677	0.787215
H	2.979771	-3.236736	2.294732
H	3.082780	-1.210743	-2.068106
H	2.744854	-0.392657	-0.535474
H	3.938322	-1.170156	1.430262
H	5.097728	-2.489189	1.204227
H	-1.382828	-2.787602	0.890276
H	-0.303148	0.958747	-1.422647
H	0.796626	-0.094330	2.576600
H	-2.267492	1.482688	0.930976
H	-2.457683	-2.279725	-1.114546
H	2.508267	1.635434	2.576538
H	-4.503915	2.044857	0.107230
H	-4.697782	-1.723521	-1.933927
H	0.975416	3.654197	-3.398268
H	-0.384676	3.053286	-2.433042
H	0.723979	1.909232	-3.224832
H	4.553308	4.302695	1.277216
H	4.490078	2.605928	1.785565
H	3.346396	3.786661	2.467207

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	1.731571
O2	C9	1.414357
O2	C10	1.413207
O3	C11	1.232862
O4	C18	1.350163
O4	C26	1.415255
O5	C21	1.347846
O5	C27	1.415811
N6	C7	1.452939
N6	C8	1.455272
N6	C11	1.341840
C7	C9	1.518324
C7	H29	1.094750
C7	H28	1.086458
C8	H30	1.094212
C8	H31	1.086742
C8	C10	1.517376
C9	H33	1.097272
C9	H32	1.090736
C10	H34	1.098926
C10	H35	1.090711
C11	C13	1.489007
C12	C13	1.339374
C12	C15	1.479687
C12	C14	1.477391
C13	H36	1.085459
C14	C17	1.384653
C14	C16	1.401887
C15	C20	1.394840
C15	C19	1.395272
C16	H37	1.082074
C16	C18	1.380842
C17	C22	1.393278
C17	H38	1.081854
C18	C21	1.410630
C19	H39	1.082371
C19	C23	1.385126
C20	H40	1.082392
C20	C24	1.385191
C21	C22	1.384074
C22	H41	1.081454
C23	C25	1.386098
C23	H42	1.081494
C24	C25	1.385917
C24	H43	1.081458
C26	H46	1.092852
C26	H45	1.092989
C26	H44	1.087385
C27	H47	1.087313
C27	H49	1.092809
C27	H48	1.092832

Solvation input


CPCM Dielectric	-0.04844153Eh
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	-1629.42813993	Eh
Nuclear Repulsion	2655.71358758	Eh
Electronic Energy	-4285.14172751	Eh
One Electron Energy	-7507.98151457	Eh
Two Electron Energy	3222.83978706	Eh
Potential Energy	-3253.11050673	Eh
Kinetic Energy	1623.68236680	Eh
Virial Ratio	2.00353873
Dispersion correction	-0.028284490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.65663	-31.89319	0.76344
y	0.11471	0.47724	0.59195
z	1.86546	-3.26744	-1.40198
μ [Debye]			4.32763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.42813993	Eh
Final Single Point Energy	-1629.45642442
CPCM Dielectric	-0.04844153	Eh
Nuclear Repulsion	2655.71358758	Eh
Dispersion correction	-0.028284490	Eh

Report data

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