mandipropamid_CONF129_water

Title:	mandipropamid_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398771
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_CONF129_water
Cl	2.446700	-3.461136	-1.316546
O	-3.676150	-0.729564	-0.952424
O	2.273724	2.716644	2.555926
O	-1.788747	0.920871	1.516587
O	3.259949	0.695538	1.315970
N	-2.752982	1.672210	-0.392549
C	-1.123004	3.470443	-0.942123
C	-2.421391	3.073531	-0.237347
C	0.075819	2.741985	-0.407373
C	-2.725749	-0.719659	0.082110
C	-2.380785	0.720191	0.460674
C	-1.443423	-1.433910	-0.287664
C	0.632781	3.124241	0.817658
C	0.604840	1.646667	-1.062870
C	1.687724	2.423539	1.373091
C	2.219177	1.311235	0.691520
C	1.670104	0.930035	-0.517243
C	-1.000412	-1.480764	-1.604955
C	-0.669208	-2.020414	0.706054
C	0.190474	-2.112531	-1.929869
C	0.529309	-2.646436	0.399049
C	0.946250	-2.687717	-0.921433
C	-4.267731	-1.987975	-1.200623
C	3.756450	-0.509805	0.772721
C	1.715894	3.761172	3.330915
C	-5.143241	-2.413309	-0.110618
C	4.538184	-0.314107	-0.445780
C	-5.868868	-2.749684	0.786159
C	5.185482	-0.177009	-1.448215
H	-1.002421	4.549254	-0.817045
H	-1.226438	3.285764	-2.013473
H	-2.365702	3.311516	0.824039
H	-3.244976	3.656556	-0.648396
H	-3.136374	-1.176637	0.992440
H	-3.194492	1.396203	-1.256197
H	0.210956	3.976158	1.336634
H	0.192786	1.328974	-2.012328
H	2.052271	0.079282	-1.064765
H	-1.578760	-1.026527	-2.399034
H	-1.003197	-2.002225	1.735701
H	0.523318	-2.146637	-2.958231
H	1.122635	-3.100201	1.181313
H	-4.846928	-1.882848	-2.118956
H	-3.515115	-2.762211	-1.384502
H	4.394545	-0.942693	1.544045
H	2.947850	-1.223615	0.587907
H	0.672194	3.563733	3.588734
H	2.298907	3.810145	4.247615
H	1.779179	4.727596	2.824667
H	-6.516189	-3.061101	1.575506
H	5.750039	-0.048377	-2.344834

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	1.733679
O2	C10	1.404856
O2	C23	1.412505
O3	C15	1.352185
O3	C25	1.415211
O4	C11	1.227083
O5	C16	1.360965
O5	C24	1.412262
N6	C11	1.331488
N6	C8	1.448358
N6	H35	1.008464
C7	H30	1.092711
C7	C9	1.501261
C7	H31	1.092060
C7	C8	1.529725
C8	H32	1.089164
C8	H33	1.089574
C9	C13	1.398938
C9	C14	1.381760
C10	C11	1.528227
C10	H34	1.098245
C10	C12	1.513687
C12	C18	1.390579
C12	C19	1.389558
C13	C15	1.382893
C13	H36	1.083067
C14	H37	1.082676
C14	C17	1.395012
C15	C16	1.408617
C16	C17	1.381268
C17	H38	1.081486
C18	C20	1.386690
C18	H39	1.082303
C19	H40	1.082614
C19	C21	1.386578
C20	H41	1.081423
C20	C22	1.385272
C21	H42	1.081608
C21	C22	1.385358
C23	C26	1.461348
C23	H43	1.090805
C23	H44	1.095301
C24	C27	1.460873
C24	H46	1.094310
C24	H45	1.090641
C25	H49	1.092825
C25	H47	1.093052
C25	H48	1.087493
C26	C28	1.201620
C27	C29	1.201111
C28	H50	1.067274
C29	H51	1.067331

Solvation input


CPCM Dielectric	-0.06275485Eh
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	-1705.51975315	Eh
Nuclear Repulsion	2962.83529913	Eh
Electronic Energy	-4668.35505228	Eh
One Electron Energy	-8226.20127327	Eh
Two Electron Energy	3557.84622099	Eh
Potential Energy	-3404.94617142	Eh
Kinetic Energy	1699.42641828	Eh
Virial Ratio	2.00358552
Dispersion correction	-0.032444500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.38459	10.16832	-2.21627
y	18.31342	-18.12657	0.18685
z	3.17019	-4.93411	-1.76392
μ [Debye]			7.21538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51975315	Eh
Final Single Point Energy	-1705.55219765
CPCM Dielectric	-0.06275485	Eh
Nuclear Repulsion	2962.83529913	Eh
Dispersion correction	-0.032444500	Eh

Report data

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