mandipropamid_CONF192_water

Title:	mandipropamid_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398757
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_CONF192_water
Cl	2.621140	-2.775204	1.400482
O	-3.402253	-0.875273	-0.759322
O	2.286336	0.906144	1.936866
O	-2.800530	1.634063	1.591181
O	3.445017	0.492069	-0.318083
N	-2.642010	1.664180	-0.667193
C	-1.229021	3.681587	-0.125913
C	-2.447123	3.090211	-0.841532
C	0.013559	2.841992	-0.227289
C	-2.858139	-0.467149	0.472099
C	-2.776060	1.056902	0.507845
C	-1.472126	-1.027623	0.706602
C	0.551323	2.259370	0.922093
C	0.646508	2.620636	-1.438730
C	1.699494	1.486164	0.868274
C	2.328315	1.266172	-0.369196
C	1.795027	1.835230	-1.512003
C	-0.578908	-1.172116	-0.350339
C	-1.071760	-1.394813	1.984686
C	0.681732	-1.707099	-0.141567
C	0.192741	-1.919532	2.211627
C	1.055134	-2.079744	1.140160
C	-3.747335	-2.246623	-0.784683
C	4.188706	0.285939	-1.500521
C	1.699435	1.105724	3.208574
C	-4.265630	-2.569693	-2.104899
C	3.536682	-0.636437	-2.426923
C	-4.686303	-2.864038	-3.190789
C	3.007466	-1.401848	-3.187292
H	-1.460652	3.860958	0.923069
H	-1.056205	4.664559	-0.571153
H	-3.340631	3.634332	-0.527745
H	-2.350536	3.242981	-1.914533
H	-3.511041	-0.767540	1.301712
H	-2.617590	1.092565	-1.496816
H	0.057118	2.433508	1.869147
H	0.256837	3.061984	-2.347999
H	2.257410	1.686501	-2.478577
H	-0.859332	-0.884173	-1.355845
H	-1.755878	-1.287794	2.817462
H	1.361948	-1.831432	-0.973155
H	0.491279	-2.206975	3.210548
H	-2.882729	-2.885962	-0.573269
H	-4.504536	-2.468861	-0.023348
H	4.411879	1.231286	-2.006283
H	5.141626	-0.137563	-1.180881
H	2.293957	0.532419	3.916073
H	1.718994	2.158097	3.503783
H	0.668235	0.746979	3.247615
H	-5.061695	-3.120678	-4.156727
H	2.533273	-2.081022	-3.861134

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	1.733149
O2	C23	1.414329
O2	C10	1.406777
O3	C15	1.350072
O3	C25	1.414753
O4	C11	1.227734
O5	C24	1.411992
O5	C16	1.359732
N6	C8	1.449807
N6	H35	1.007777
N6	C11	1.329462
C7	C9	1.503064
C7	H30	1.089124
C7	C8	1.531538
C7	H31	1.092858
C8	H33	1.088117
C8	H32	1.092193
C9	C14	1.384634
C9	C13	1.396323
C10	H34	1.097622
C10	C11	1.526678
C10	C12	1.513326
C12	C18	1.391345
C12	C19	1.388748
C13	H36	1.082346
C13	C15	1.385294
C14	H37	1.083237
C14	C17	1.393315
C15	C16	1.405398
C16	C17	1.383557
C17	H38	1.081750
C18	H39	1.082862
C18	C20	1.385282
C19	H40	1.083045
C19	C21	1.387730
C20	C22	1.386044
C20	H41	1.081523
C21	H42	1.081477
C21	C22	1.384713
C23	H43	1.095899
C23	C26	1.454639
C23	H44	1.096528
C24	C27	1.460867
C24	H46	1.090679
C24	H45	1.095118
C25	H47	1.087515
C25	H48	1.093170
C25	H49	1.092518
C26	C28	1.201150
C27	C29	1.201701
C28	H50	1.067623
C29	H51	1.067801

Solvation input


CPCM Dielectric	-0.05755848Eh
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	-1705.51777820	Eh
Nuclear Repulsion	3031.05777181	Eh
Electronic Energy	-4736.57555001	Eh
One Electron Energy	-8362.47390234	Eh
Two Electron Energy	3625.89835234	Eh
Potential Energy	-3404.94447268	Eh
Kinetic Energy	1699.42669449	Eh
Virial Ratio	2.00358420
Dispersion correction	-0.034777671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.01610	10.30729	-0.70881
y	14.02789	-14.08574	-0.05785
z	-4.48140	2.81420	-1.66720
μ [Debye]			4.60712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5177782	Eh
Final Single Point Energy	-1705.55255587
CPCM Dielectric	-0.05755848	Eh
Nuclear Repulsion	3031.05777181	Eh
Dispersion correction	-0.034777671	Eh

Report data

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