mandipropamid_CONF246_water

Title:	mandipropamid_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398748
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
mandipropamid_CONF246_water
Cl	-1.891782	-5.804994	-2.616974
O	-1.695946	-0.132305	0.935163
O	1.193652	2.289629	2.915649
O	0.172698	0.543298	-1.975601
O	3.547635	2.285489	1.579628
N	-1.712517	1.497394	-1.147050
C	-1.175799	3.905518	-1.084438
C	-1.660542	2.717860	-1.924275
C	0.095158	3.574819	-0.356856
C	-0.766095	-0.478208	-0.063925
C	-0.732120	0.592229	-1.146786
C	-1.052932	-1.819907	-0.695121
C	0.032519	3.133356	0.963855
C	1.322849	3.599061	-1.004247
C	1.173860	2.709707	1.634865
C	2.398951	2.705539	0.956273
C	2.464040	3.155913	-0.349327
C	-2.308254	-2.093526	-1.230844
C	-0.068323	-2.796531	-0.746197
C	-2.572956	-3.317638	-1.821516
C	-0.316017	-4.027633	-1.337554
C	-1.569035	-4.274360	-1.872167
C	-1.709860	-1.000226	2.050872
C	3.659520	0.883943	1.807521
C	-0.011228	2.348768	3.657550
C	-0.407405	-1.090276	2.708699
C	3.348692	0.092464	0.622932
C	0.677734	-1.148885	3.222301
C	3.067557	-0.538235	-0.360901
H	-1.953825	4.181466	-0.369683
H	-1.037693	4.757661	-1.752768
H	-2.653681	2.929863	-2.320045
H	-1.003716	2.561255	-2.776656
H	0.250704	-0.495915	0.351822
H	-2.351696	1.486662	-0.365603
H	-0.928189	3.129920	1.462820
H	1.391524	3.939665	-2.029918
H	3.421410	3.156036	-0.855305
H	-3.095544	-1.350611	-1.195444
H	0.907760	-2.602016	-0.318588
H	-3.549809	-3.520675	-2.238813
H	0.459728	-4.780293	-1.373881
H	-2.448953	-0.599127	2.745424
H	-2.042980	-2.006082	1.772062
H	4.693143	0.710003	2.110108
H	3.024742	0.558361	2.635766
H	0.216579	1.960877	4.647361
H	-0.372901	3.375548	3.754504
H	-0.798738	1.735947	3.214111
H	1.634289	-1.208558	3.692115
H	2.843425	-1.110635	-1.232977

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	C22	1.732554
O2	C23	1.413608
O2	C10	1.407995
O3	C15	1.348060
O3	C25	1.416210
O4	C11	1.228016
O5	C24	1.424354
O5	C16	1.372767
N6	C8	1.447866
N6	C11	1.334355
N6	H35	1.009616
C7	H30	1.091946
C7	H31	1.091735
C7	C8	1.533243
C7	C9	1.501356
C8	H32	1.089910
C8	H33	1.087428
C9	C13	1.393948
C9	C14	1.388138
C10	C12	1.510245
C10	C11	1.523016
C10	H34	1.098653
C12	C18	1.392013
C12	C19	1.387753
C13	C15	1.390105
C13	H36	1.082561
C14	H37	1.082926
C14	C17	1.388387
C15	C16	1.400483
C16	C17	1.382630
C17	H38	1.082853
C18	C20	1.384706
C18	H39	1.083052
C19	C21	1.388045
C19	H40	1.083247
C20	H41	1.081482
C20	C22	1.387710
C21	H42	1.081479
C21	C22	1.384464
C23	C26	1.461928
C23	H43	1.090661
C23	H44	1.095651
C24	H46	1.093132
C24	H45	1.090959
C24	C27	1.458185
C25	H47	1.087236
C25	H48	1.092925
C25	H49	1.091952
C26	C28	1.201977
C27	C29	1.201976
C28	H50	1.067372
C29	H51	1.066955

Solvation input


CPCM Dielectric	-0.05997487Eh
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	-1705.51750384	Eh
Nuclear Repulsion	2977.37380509	Eh
Electronic Energy	-4682.89130892	Eh
One Electron Energy	-8254.61222743	Eh
Two Electron Energy	3571.72091851	Eh
Potential Energy	-3404.96468937	Eh
Kinetic Energy	1699.44718554	Eh
Virial Ratio	2.00357194
Dispersion correction	-0.034616120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78276	-1.83949	-2.62225
y	23.92727	-23.44464	0.48262
z	12.53846	-10.67010	1.86836
μ [Debye]			8.27545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51750384	Eh
Final Single Point Energy	-1705.55211996
CPCM Dielectric	-0.05997487	Eh
Nuclear Repulsion	2977.37380509	Eh
Dispersion correction	-0.034616120	Eh

Report data

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