mandipropamid_CONF376_water

Title:	mandipropamid_CONF376_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398737
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_CONF376_water
Cl	2.126207	-2.834509	2.528593
O	-3.290084	-0.766924	-0.837176
O	2.578836	0.611141	1.424002
O	-2.751098	1.678003	1.640392
O	3.204041	-0.062173	-0.969457
N	-2.669754	1.770739	-0.617644
C	-1.026536	3.601879	-0.116514
C	-2.363886	3.182559	-0.732993
C	0.097832	2.643169	-0.394376
C	-2.969648	-0.383001	0.474344
C	-2.790235	1.132178	0.540786
C	-1.697967	-1.031038	0.977428
C	0.801694	2.076534	0.670011
C	0.453612	2.290690	-1.685422
C	1.847326	1.193917	0.451791
C	2.191317	0.839404	-0.863196
C	1.492328	1.393017	-1.921176
C	-0.654409	-1.322915	0.105519
C	-1.544799	-1.302040	2.331436
C	0.521177	-1.888384	0.574806
C	-0.370078	-1.855314	2.817215
C	0.653334	-2.146182	1.929684
C	-3.791938	-2.085735	-0.928974
C	3.597713	-0.495820	-2.254185
C	2.242365	0.886990	2.769628
C	-4.063838	-2.377536	-2.327888
C	4.357434	0.520088	-2.978388
C	-4.293784	-2.633652	-3.478281
C	4.998969	1.338568	-3.579683
H	-1.133546	3.729883	0.960174
H	-0.789962	4.591423	-0.516524
H	-3.164782	3.778255	-0.291669
H	-2.366467	3.401433	-1.798647
H	-3.791973	-0.626530	1.160685
H	-2.653752	1.222365	-1.462769
H	0.516297	2.342204	1.680000
H	-0.071288	2.713635	-2.533357
H	1.736061	1.143557	-2.945140
H	-0.744927	-1.115841	-0.953286
H	-2.351547	-1.089249	3.021398
H	1.324334	-2.118935	-0.111556
H	-0.260473	-2.059948	3.873420
H	-3.075795	-2.818482	-0.539952
H	-4.711639	-2.191071	-0.341430
H	4.228943	-1.370095	-2.091239
H	2.741804	-0.827744	-2.850542
H	1.216219	0.593360	3.004681
H	2.922671	0.302997	3.384638
H	2.371700	1.944954	3.012443
H	-4.498075	-2.859240	-4.501153
H	5.564416	2.069212	-4.113961

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	1.732582
O2	C10	1.403624
O2	C23	1.414053
O3	C15	1.349047
O3	C25	1.414219
O4	C11	1.228247
O5	C16	1.360052
O5	C24	1.411933
N6	H35	1.007575
N6	C8	1.449171
N6	C11	1.328245
C7	H30	1.089538
C7	H31	1.093239
C7	C8	1.531137
C7	C9	1.503508
C8	H33	1.087902
C8	H32	1.091355
C9	C13	1.396215
C9	C14	1.384782
C10	C11	1.527210
C10	H34	1.098448
C10	C12	1.513347
C12	C19	1.389331
C12	C18	1.390838
C13	C15	1.385633
C13	H36	1.082640
C14	H37	1.083234
C14	C17	1.392956
C15	C16	1.404706
C16	C17	1.383617
C17	H38	1.081729
C18	H39	1.082655
C18	C20	1.386358
C19	C21	1.386385
C19	H40	1.082668
C20	C22	1.385503
C20	H41	1.081345
C21	H42	1.081415
C21	C22	1.385528
C23	H44	1.096428
C23	H43	1.095955
C23	C26	1.454661
C24	C27	1.460724
C24	H45	1.090578
C24	H46	1.094712
C25	H49	1.093149
C25	H48	1.087245
C25	H47	1.092906
C26	C28	1.200781
C27	C29	1.201263
C28	H50	1.067189
C29	H51	1.067251

Solvation input


CPCM Dielectric	-0.05805990Eh
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	-1705.51848362	Eh
Nuclear Repulsion	2986.65530255	Eh
Electronic Energy	-4692.17378616	Eh
One Electron Energy	-8273.09680597	Eh
Two Electron Energy	3580.92301980	Eh
Potential Energy	-3404.95641781	Eh
Kinetic Energy	1699.43793420	Eh
Virial Ratio	2.00357798
Dispersion correction	-0.033155373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.38650	8.18152	-1.20498
y	13.85742	-14.14059	-0.28317
z	-8.24337	6.43188	-1.81150
μ [Debye]			5.57674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51848362	Eh
Final Single Point Energy	-1705.55163899
CPCM Dielectric	-0.0580599	Eh
Nuclear Repulsion	2986.65530255	Eh
Dispersion correction	-0.033155373	Eh

Report data

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