mandipropamid_CONF322_octanol

Title:	mandipropamid_CONF322_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398814
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_CONF322_octanol
Cl	-4.131775	-5.073341	2.846186
O	0.746008	-1.027490	0.686947
O	0.119877	2.062724	-3.169855
O	-1.999037	1.014659	1.558938
O	2.680978	2.205521	-3.261295
N	0.218201	1.150054	1.989337
C	-0.014563	3.587983	1.514098
C	0.214833	2.481228	2.556067
C	0.734516	3.316750	0.240233
C	-0.620406	-0.706539	0.660377
C	-0.860630	0.577584	1.456673
C	-1.487831	-1.816368	1.202151
C	0.043294	2.864105	-0.885631
C	2.114330	3.411462	0.176850
C	0.712634	2.508692	-2.046171
C	2.114936	2.591072	-2.089193
C	2.802219	3.048402	-0.978744
C	-2.730798	-2.067907	0.637073
C	-1.071759	-2.579653	2.288272
C	-3.553459	-3.065097	1.138710
C	-1.879718	-3.583801	2.798047
C	-3.117214	-3.816707	2.217360
C	1.168785	-1.948688	-0.293340
C	4.071219	1.964359	-3.294565
C	-1.270161	1.815303	-3.142234
C	1.128913	-1.397466	-1.646314
C	4.452958	0.808593	-2.486771
C	1.107914	-0.956781	-2.763926
C	4.748474	-0.154085	-1.832025
H	0.298285	4.535169	1.959796
H	-1.080186	3.680470	1.301203
H	1.186175	2.615648	3.029438
H	-0.534790	2.552513	3.345376
H	-0.944947	-0.469889	-0.364234
H	1.114121	0.748159	1.762220
H	-1.035500	2.784572	-0.834527
H	2.678439	3.758476	1.034369
H	3.881472	3.126894	-0.984592
H	-3.065227	-1.488211	-0.214471
H	-0.107994	-2.402203	2.748996
H	-4.518196	-3.253866	0.687512
H	-1.545040	-4.174457	3.640293
H	2.197896	-2.213012	-0.042733
H	0.584353	-2.875183	-0.256534
H	4.312457	1.773555	-4.341292
H	4.648478	2.845090	-2.994635
H	-1.544174	1.088115	-2.372304
H	-1.847912	2.730607	-2.986147
H	-1.529602	1.404779	-4.116004
H	1.100959	-0.592092	-3.766053
H	5.009253	-1.008934	-1.248645

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	1.733172
O2	C23	1.410074
O2	C10	1.403853
O3	C25	1.412156
O3	C15	1.346445
O4	C11	1.223709
O5	C16	1.357526
O5	C24	1.411395
N6	C8	1.446796
N6	H35	1.007856
N6	C11	1.332415
C7	C8	1.537280
C7	H31	1.090610
C7	H30	1.092558
C7	C9	1.502471
C8	H32	1.088877
C8	H33	1.090883
C9	C14	1.384512
C9	C13	1.396512
C10	H34	1.100526
C10	C12	1.509194
C10	C11	1.529956
C12	C18	1.388363
C12	C19	1.391179
C13	H36	1.082928
C13	C15	1.386069
C14	C17	1.392983
C14	H37	1.083502
C15	C16	1.405378
C16	C17	1.383693
C17	H38	1.082119
C18	C20	1.386650
C18	H39	1.083059
C19	H40	1.082866
C19	C21	1.385995
C20	C22	1.385176
C20	H41	1.081633
C21	C22	1.386665
C21	H42	1.081787
C23	H43	1.091669
C23	H44	1.096042
C23	C26	1.461497
C24	H45	1.090981
C24	H46	1.094931
C24	C27	1.460839
C25	H49	1.088149
C25	H48	1.093591
C25	H47	1.093928
C26	C28	1.201541
C27	C29	1.201154
C28	H50	1.066445
C29	H51	1.067288

Solvation input


CPCM Dielectric	-0.04701004Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.52800816	Eh
Nuclear Repulsion	2895.83350941	Eh
Electronic Energy	-4601.36151757	Eh
One Electron Energy	-8090.99684299	Eh
Two Electron Energy	3489.63532542	Eh
Potential Energy	-3404.97253488	Eh
Kinetic Energy	1699.44452673	Eh
Virial Ratio	2.00357969
Dispersion correction	-0.031367507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.42180	-12.31096	2.11084
y	21.00020	-20.86628	0.13392
z	-8.66024	8.37952	-0.28071
μ [Debye]			5.42326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52800816	Eh
Final Single Point Energy	-1705.55937566
CPCM Dielectric	-0.04701004	Eh
Nuclear Repulsion	2895.83350941	Eh
Dispersion correction	-0.031367507	Eh

Report data

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