mandipropamid_CONF210_octanol

Title:	mandipropamid_CONF210_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398832
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_CONF210_octanol
Cl	2.095246	-3.089378	2.106608
O	-3.136437	-0.754113	-1.382259
O	2.372332	0.534006	1.629556
O	-2.776283	1.507464	1.285278
O	3.396042	0.142237	-0.688238
N	-2.489141	1.752385	-0.943828
C	-1.021869	3.636116	-0.154724
C	-2.251038	3.181677	-0.949820
C	0.173429	2.743439	-0.336493
C	-2.882833	-0.469674	-0.030479
C	-2.716569	1.038453	0.155852
C	-1.639819	-1.157892	0.488432
C	0.707740	2.063713	0.760046
C	0.749851	2.550097	-1.580048
C	1.797167	1.217885	0.623331
C	2.361277	1.019039	-0.648883
C	1.833595	1.689716	-1.738446
C	-0.524673	-1.327818	-0.326211
C	-1.586253	-1.596727	1.804987
C	0.622602	-1.933501	0.161176
C	-0.441068	-2.193148	2.310717
C	0.655762	-2.355630	1.480543
C	-3.548918	-2.077183	-1.645100
C	3.978207	-0.164838	-1.934534
C	1.813683	0.647139	2.921615
C	-4.864522	-2.374008	-1.081059
C	4.795919	0.927391	-2.457043
C	-5.940128	-2.608361	-0.599705
C	5.478003	1.821912	-2.877837
H	-1.266939	3.706679	0.904407
H	-0.791148	4.653671	-0.481948
H	-3.131849	3.712987	-0.581390
H	-2.135130	3.459194	-1.996018
H	-3.737354	-0.756566	0.596902
H	-2.445679	1.269583	-1.826716
H	0.251099	2.209069	1.730876
H	0.364508	3.068540	-2.450013
H	2.250911	1.564992	-2.728711
H	-0.536948	-0.991224	-1.355385
H	-2.447541	-1.478779	2.450864
H	1.480728	-2.068568	-0.483148
H	-0.410607	-2.527124	3.339100
H	-3.582437	-2.181123	-2.731017
H	-2.822985	-2.811184	-1.276864
H	4.606558	-1.039822	-1.761940
H	3.222904	-0.456096	-2.672925
H	1.893166	1.665642	3.312931
H	0.764721	0.340658	2.947738
H	2.386063	-0.016604	3.566075
H	-6.901376	-2.814913	-0.184477
H	6.074940	2.626783	-3.245012

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	1.732760
O2	C10	1.404468
O2	C23	1.410582
O3	C25	1.412198
O3	C15	1.345732
O4	C11	1.224394
O5	C24	1.409420
O5	C16	1.356860
N6	H35	1.007213
N6	C8	1.449001
N6	C11	1.330683
C7	H31	1.093493
C7	H30	1.089402
C7	C8	1.532824
C7	C9	1.502880
C8	H33	1.088568
C8	H32	1.092639
C9	C13	1.396393
C9	C14	1.384223
C10	H34	1.098235
C10	C11	1.528663
C10	C12	1.512612
C12	C18	1.391427
C12	C19	1.388799
C13	C15	1.385990
C13	H36	1.082664
C14	H37	1.083564
C14	C17	1.392784
C15	C16	1.405805
C16	C17	1.383981
C17	H38	1.081820
C18	H39	1.082887
C18	C20	1.385871
C19	C21	1.386697
C19	H40	1.082999
C20	C22	1.385648
C20	H41	1.081562
C21	H42	1.081684
C21	C22	1.385145
C23	H44	1.096054
C23	C26	1.461869
C23	H43	1.091395
C24	C27	1.461038
C24	H45	1.090968
C24	H46	1.095689
C25	H48	1.093131
C25	H49	1.087889
C25	H47	1.093981
C26	C28	1.201479
C27	C29	1.201030
C28	H50	1.067275
C29	H51	1.067225

Solvation input


CPCM Dielectric	-0.04671655Eh
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	-1705.52661664	Eh
Nuclear Repulsion	2990.85513186	Eh
Electronic Energy	-4696.38174849	Eh
One Electron Energy	-8281.39064521	Eh
Two Electron Energy	3585.00889672	Eh
Potential Energy	-3404.96780454	Eh
Kinetic Energy	1699.44118790	Eh
Virial Ratio	2.00358084
Dispersion correction	-0.033509772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.34820	8.50490	-0.84330
y	14.60142	-14.76663	-0.16521
z	-7.54109	5.51318	-2.02791
μ [Debye]			5.59824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52661664	Eh
Final Single Point Energy	-1705.56012641
CPCM Dielectric	-0.04671655	Eh
Nuclear Repulsion	2990.85513186	Eh
Dispersion correction	-0.033509772	Eh

Report data

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