mandipropamid_CONF51_water

Title:	mandipropamid_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398733
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_CONF51_water
Cl	3.072984	-2.841321	-1.249522
O	-3.382052	-1.482687	-0.426135
O	2.490521	0.516222	-1.881493
O	-1.985221	0.808825	1.872704
O	3.417247	0.947176	0.474476
N	-2.773809	1.168696	-0.224230
C	-1.568127	3.189916	-1.004805
C	-2.733091	2.614186	-0.201077
C	-0.231980	2.640199	-0.587250
C	-2.419127	-1.115797	0.528256
C	-2.391191	0.395259	0.789911
C	-1.044973	-1.544899	0.057847
C	0.495196	1.827499	-1.459225
C	0.293232	2.899695	0.667651
C	1.717183	1.286899	-1.089606
C	2.222154	1.536176	0.197998
C	1.508597	2.347478	1.062389
C	0.021419	-1.533136	0.953808
C	-0.814145	-1.949829	-1.251899
C	1.289668	-1.926353	0.558547
C	0.450435	-2.353472	-1.657778
C	1.493414	-2.336483	-0.749000
C	-4.634384	-1.855766	0.109658
C	3.964629	1.099879	1.767870
C	2.066321	0.285538	-3.210045
C	-5.335364	-0.764487	0.783947
C	3.230559	0.339956	2.777026
C	-5.914916	0.123438	1.349604
C	2.631359	-0.302171	3.596844
H	-1.592482	4.275619	-0.880678
H	-1.730652	2.993991	-2.066637
H	-2.680344	2.944058	0.834665
H	-3.671428	2.995001	-0.605831
H	-2.621210	-1.596262	1.493797
H	-3.114020	0.722375	-1.062610
H	0.089417	1.631101	-2.443604
H	-0.240935	3.535544	1.362874
H	1.878600	2.569432	2.054299
H	-0.129847	-1.230783	1.982345
H	-1.614469	-1.972229	-1.977938
H	2.103800	-1.920484	1.270157
H	0.611269	-2.676679	-2.677302
H	-5.234990	-2.212358	-0.728332
H	-4.521354	-2.692050	0.808483
H	4.986362	0.724442	1.702521
H	4.030808	2.152884	2.059141
H	2.811262	-0.363020	-3.664789
H	1.095793	-0.213602	-3.254618
H	2.009890	1.214659	-3.783719
H	-6.418166	0.926443	1.840993
H	2.106368	-0.868070	4.333988

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	1.732174
O2	C10	1.404527
O2	C23	1.412302
O3	C15	1.348733
O3	C25	1.413581
O4	C11	1.228124
O5	C16	1.360738
O5	C24	1.412733
N6	C11	1.331572
N6	C8	1.446249
N6	H35	1.008874
C7	H30	1.093047
C7	C9	1.503938
C7	H31	1.091919
C7	C8	1.527935
C8	H32	1.088283
C8	H33	1.090560
C9	C14	1.384905
C9	C13	1.396283
C10	C11	1.533797
C10	H34	1.097248
C10	C12	1.514501
C12	C18	1.392866
C12	C19	1.390210
C13	H36	1.082696
C13	C15	1.386405
C14	C17	1.392075
C14	H37	1.083039
C15	C16	1.405368
C16	C17	1.383671
C17	H38	1.081689
C18	C20	1.385390
C18	H39	1.082676
C19	H40	1.080811
C19	C21	1.388102
C20	C22	1.385423
C20	H41	1.081311
C21	C22	1.383464
C21	H42	1.081554
C23	H43	1.090923
C23	H44	1.095675
C23	C26	1.461824
C24	H46	1.094549
C24	H45	1.090487
C24	C27	1.461074
C25	H47	1.087362
C25	H48	1.092269
C25	H49	1.093413
C26	C28	1.201773
C27	C29	1.201445
C28	H50	1.067493
C29	H51	1.067351

Solvation input


CPCM Dielectric	-0.06260260Eh
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	-1705.51801536	Eh
Nuclear Repulsion	3043.75872452	Eh
Electronic Energy	-4749.27673988	Eh
One Electron Energy	-8389.03933815	Eh
Two Electron Energy	3639.76259828	Eh
Potential Energy	-3404.94385589	Eh
Kinetic Energy	1699.42584054	Eh
Virial Ratio	2.00358484
Dispersion correction	-0.035091013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.16588	13.02352	-2.14236
y	14.18029	-13.78854	0.39175
z	-1.40758	-0.01209	-1.41967
μ [Debye]			6.60802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51801536	Eh
Final Single Point Energy	-1705.55310637
CPCM Dielectric	-0.0626026	Eh
Nuclear Repulsion	3043.75872452	Eh
Dispersion correction	-0.035091013	Eh

Report data

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