mandipropamid_CONF279_water

Title:	mandipropamid_CONF279_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398746
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_CONF279_water
Cl	2.222949	-2.698691	2.446352
O	-2.935165	-1.078546	-1.397185
O	2.728334	0.673442	1.604173
O	-3.192958	1.328744	1.206827
O	3.508830	0.113712	-0.772773
N	-2.512625	1.564675	-0.938225
C	-1.057657	3.380408	-0.031398
C	-2.264353	2.991535	-0.886229
C	0.159728	2.531704	-0.279578
C	-2.861738	-0.675183	-0.053611
C	-2.883059	0.848197	0.120267
C	-1.575105	-1.187250	0.548966
C	0.864878	2.001693	0.803562
C	0.602440	2.245151	-1.560185
C	1.991483	1.217483	0.614287
C	2.420310	0.925301	-0.691437
C	1.723242	1.444315	-1.767167
C	-0.447168	-1.427094	-0.229012
C	-1.503565	-1.392722	1.922713
C	0.724781	-1.892253	0.350076
C	-0.335064	-1.843568	2.515480
C	0.769209	-2.100659	1.718318
C	-4.235762	-1.049324	-1.950694
C	3.930274	-0.325837	-2.047112
C	2.332889	0.908200	2.941283
C	-5.064028	-2.153493	-1.469702
C	4.620131	0.718070	-2.800994
C	-5.747669	-3.065130	-1.088472
C	5.202904	1.568694	-3.417326
H	-1.319811	3.331480	1.025829
H	-0.838993	4.431686	-0.239233
H	-3.151224	3.509008	-0.518736
H	-2.120580	3.317375	-1.914462
H	-3.703317	-1.072352	0.528086
H	-2.182498	1.065437	-1.750229
H	0.512852	2.214795	1.805148
H	0.081593	2.638557	-2.424443
H	2.029438	1.239501	-2.784124
H	-0.461161	-1.261943	-1.297868
H	-2.371275	-1.213026	2.544592
H	1.591003	-2.089924	-0.266627
H	-0.295862	-2.004846	3.584127
H	-4.747114	-0.100723	-1.753916
H	-4.116520	-1.126228	-3.032512
H	4.616027	-1.154009	-1.865134
H	3.095032	-0.724379	-2.632412
H	2.361662	1.971779	3.192339
H	1.330855	0.523782	3.148480
H	3.046247	0.383214	3.571701
H	-6.358972	-3.872606	-0.751789
H	5.715127	2.328034	-3.965128

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	1.732350
O2	C23	1.413782
O2	C10	1.404736
O3	C25	1.413984
O3	C15	1.348631
O4	C11	1.227834
O5	C24	1.412359
O5	C16	1.360209
N6	C8	1.449232
N6	H35	1.008748
N6	C11	1.330777
C7	H31	1.093707
C7	H30	1.090343
C7	C8	1.529076
C7	C9	1.504632
C8	H33	1.088166
C8	H32	1.090582
C9	C13	1.396904
C9	C14	1.384941
C10	C11	1.533419
C10	C12	1.510211
C10	H34	1.097438
C12	C18	1.391049
C12	C19	1.390869
C13	C15	1.385658
C13	H36	1.082825
C14	H37	1.083047
C14	C17	1.392974
C15	C16	1.405054
C16	C17	1.382922
C17	H38	1.081622
C18	H39	1.081630
C18	C20	1.387509
C19	C21	1.385651
C19	H40	1.082564
C20	C22	1.384736
C20	H41	1.081544
C21	H42	1.081459
C21	C22	1.385995
C23	H43	1.095466
C23	H44	1.091083
C23	C26	1.461700
C24	C27	1.460816
C24	H45	1.090524
C24	H46	1.095007
C25	H47	1.093187
C25	H49	1.087160
C25	H48	1.093060
C26	C28	1.201575
C27	C29	1.201270
C28	H50	1.067270
C29	H51	1.067266

Solvation input


CPCM Dielectric	-0.05983261Eh
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	-1705.51837400	Eh
Nuclear Repulsion	2982.47290713	Eh
Electronic Energy	-4687.99128113	Eh
One Electron Energy	-8264.55693592	Eh
Two Electron Energy	3576.56565479	Eh
Potential Energy	-3404.93868664	Eh
Kinetic Energy	1699.42031264	Eh
Virial Ratio	2.00358832
Dispersion correction	-0.033216115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.13326	9.14928	-0.98398
y	15.24976	-14.69006	0.55969
z	-8.57954	6.37649	-2.20305
μ [Debye]			6.29571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.518374	Eh
Final Single Point Energy	-1705.55159012
CPCM Dielectric	-0.05983261	Eh
Nuclear Repulsion	2982.47290713	Eh
Dispersion correction	-0.033216115	Eh

Report data

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