mandipropamid_CONF248_octanol

Title:	mandipropamid_CONF248_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398823
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_CONF248_octanol
Cl	2.647543	-3.009244	0.998876
O	-3.324789	-1.210752	-1.128364
O	2.071969	0.786437	2.061253
O	-2.932056	1.492638	1.086784
O	3.401394	0.151309	-0.034531
N	-2.499351	1.413041	-1.131889
C	-1.165228	3.455616	-0.530002
C	-2.305462	2.832371	-1.344099
C	0.060706	2.589070	-0.447160
C	-2.818812	-0.673868	0.068518
C	-2.764631	0.861017	0.052588
C	-1.429674	-1.221601	0.286878
C	0.481066	2.098692	0.791026
C	0.782644	2.238969	-1.575604
C	1.601730	1.291835	0.904780
C	2.327517	0.948405	-0.249375
C	1.907169	1.422501	-1.479802
C	-0.979649	-1.464382	1.579554
C	-0.580432	-1.490403	-0.782154
C	0.280077	-1.996878	1.809366
C	0.678945	-2.028653	-0.566975
C	1.095709	-2.287804	0.728607
C	-4.714700	-1.043530	-1.307874
C	4.134634	-0.317182	-1.141431
C	1.372700	1.077282	3.252524
C	-5.494232	-1.869020	-0.387028
C	4.969225	0.722322	-1.741722
C	-6.121707	-2.548721	0.378902
C	5.654482	1.577750	-2.232919
H	-1.511215	3.690896	0.475876
H	-0.924581	4.412905	-1.000296
H	-3.231035	3.375404	-1.138564
H	-2.105397	2.949935	-2.407646
H	-3.444781	-0.952442	0.925424
H	-2.347865	0.802162	-1.919000
H	-0.088477	2.362925	1.672906
H	0.485004	2.603028	-2.551829
H	2.443664	1.176318	-2.386434
H	-1.625279	-1.258386	2.424431
H	-0.890212	-1.300918	-1.801577
H	0.610294	-2.193036	2.820636
H	1.322509	-2.249064	-1.408150
H	-5.022868	0.004039	-1.206153
H	-4.932193	-1.337149	-2.336424
H	4.771224	-1.117513	-0.761955
H	3.482740	-0.761377	-1.901876
H	1.884380	0.541068	4.049349
H	1.387789	2.145925	3.485839
H	0.333436	0.739797	3.217509
H	-6.681113	-3.153194	1.057526
H	6.259755	2.342090	-2.666668

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	1.732544
O2	C10	1.405981
O2	C23	1.411396
O3	C15	1.346841
O3	C25	1.411628
O4	C11	1.223331
O5	C24	1.407960
O5	C16	1.354523
N6	H35	1.007802
N6	C8	1.448145
N6	C11	1.333450
C7	C9	1.503555
C7	H31	1.093384
C7	H30	1.089428
C7	C8	1.533402
C8	H33	1.088568
C8	H32	1.092618
C9	C14	1.384612
C9	C13	1.396523
C10	C11	1.535924
C10	C12	1.509105
C10	H34	1.097146
C12	C18	1.390135
C12	C19	1.391509
C13	C15	1.385585
C13	H36	1.082548
C14	H37	1.083579
C14	C17	1.392966
C15	C16	1.405982
C16	C17	1.383983
C17	H38	1.081857
C18	H39	1.083093
C18	C20	1.386822
C19	H40	1.082170
C19	C21	1.386379
C20	C22	1.384895
C20	H41	1.081752
C21	H42	1.081818
C21	C22	1.385418
C23	H44	1.091527
C23	C26	1.461869
C23	H43	1.096684
C24	C27	1.462005
C24	H45	1.090770
C24	H46	1.095697
C25	H49	1.093248
C25	H48	1.093920
C25	H47	1.088243
C26	C28	1.200986
C27	C29	1.201086
C28	H50	1.067171
C29	H51	1.067103

Solvation input


CPCM Dielectric	-0.04942734Eh
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	-1705.52477947	Eh
Nuclear Repulsion	3018.44913226	Eh
Electronic Energy	-4723.97391173	Eh
One Electron Energy	-8336.70456672	Eh
Two Electron Energy	3612.73065498	Eh
Potential Energy	-3404.95997725	Eh
Kinetic Energy	1699.43519778	Eh
Virial Ratio	2.00358330
Dispersion correction	-0.034763797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.79805	11.66991	-1.12814
y	16.29874	-15.93989	0.35885
z	-4.49959	2.62887	-1.87072
μ [Debye]			5.62712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52477947	Eh
Final Single Point Energy	-1705.55954327
CPCM Dielectric	-0.04942734	Eh
Nuclear Repulsion	3018.44913226	Eh
Dispersion correction	-0.034763797	Eh

Report data

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