mandipropamid_CONF288_octanol

Title:	mandipropamid_CONF288_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398817
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_CONF288_octanol
Cl	2.699799	-2.326095	2.672060
O	-2.714110	-1.309666	-1.031981
O	2.793992	1.034948	1.432068
O	-3.208786	0.986986	1.633902
O	3.401756	0.661079	-1.036929
N	-2.648456	1.336345	-0.530482
C	-1.409866	3.341848	0.272329
C	-2.622442	2.782176	-0.475639
C	-0.116233	2.680145	-0.120842
C	-2.662652	-0.938497	0.318882
C	-2.879447	0.566554	0.532795
C	-1.307684	-1.298571	0.881611
C	0.736688	2.182636	0.866521
C	0.242566	2.514401	-1.448538
C	1.916881	1.531266	0.540691
C	2.248477	1.340493	-0.811751
C	1.412305	1.842470	-1.792808
C	-0.189505	-1.445052	0.067073
C	-1.163930	-1.452995	2.256672
C	1.047203	-1.758320	0.613102
C	0.066222	-1.759226	2.814848
C	1.163341	-1.917667	1.983394
C	-4.029782	-1.432860	-1.535526
C	3.681078	0.220120	-2.347382
C	2.559247	1.266055	2.804973
C	-3.955169	-1.644722	-2.973058
C	2.741936	-0.801438	-2.803095
C	-3.904516	-1.813206	-4.160603
C	1.972168	-1.653255	-3.157517
H	-1.558876	3.230928	1.347200
H	-1.369434	4.418195	0.080805
H	-3.539076	3.152442	-0.014520
H	-2.629067	3.134047	-1.506030
H	-3.437212	-1.455640	0.900465
H	-2.302189	0.892884	-1.367868
H	0.452255	2.305114	1.904262
H	-0.388011	2.896025	-2.242534
H	1.647915	1.721335	-2.841827
H	-0.259688	-1.320542	-1.005590
H	-2.021123	-1.342616	2.908578
H	1.907950	-1.877341	-0.031299
H	0.161303	-1.882352	3.885243
H	-4.548673	-2.275830	-1.063170
H	-4.630366	-0.537118	-1.336463
H	3.711757	1.050426	-3.060756
H	4.687478	-0.199058	-2.309875
H	3.399536	0.831023	3.341112
H	2.515842	2.334593	3.035254
H	1.637863	0.793158	3.155055
H	-3.859079	-1.962586	-5.216112
H	1.281590	-2.410495	-3.456277

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	1.732564
O2	C10	1.401872
O2	C23	1.414117
O3	C25	1.411872
O3	C15	1.345440
O4	C11	1.223791
O5	C24	1.410586
O5	C16	1.357336
N6	C8	1.447105
N6	H35	1.008848
N6	C11	1.332851
C7	C9	1.505298
C7	H30	1.090805
C7	H31	1.094001
C7	C8	1.530696
C8	H32	1.090846
C8	H33	1.088835
C9	C13	1.396379
C9	C14	1.385274
C10	C11	1.535558
C10	C12	1.510714
C10	H34	1.098007
C12	C18	1.391134
C12	C19	1.391152
C13	H36	1.082963
C13	C15	1.386832
C14	C17	1.392229
C14	H37	1.083372
C15	C16	1.405507
C16	C17	1.383343
C17	H38	1.081955
C18	H39	1.082143
C18	C20	1.387707
C19	H40	1.082564
C19	C21	1.385140
C20	H41	1.081806
C20	C22	1.384406
C21	H42	1.081640
C21	C22	1.385673
C23	C26	1.454975
C23	H43	1.096798
C23	H44	1.096668
C24	H46	1.090852
C24	C27	1.460562
C24	H45	1.095104
C25	H49	1.093223
C25	H47	1.087558
C25	H48	1.093932
C26	C28	1.200506
C27	C29	1.201561
C28	H50	1.066995
C29	H51	1.067505

Solvation input


CPCM Dielectric	-0.04694791Eh
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	-1705.52682060	Eh
Nuclear Repulsion	3019.63969712	Eh
Electronic Energy	-4725.16651772	Eh
One Electron Energy	-8338.87909321	Eh
Two Electron Energy	3613.71257549	Eh
Potential Energy	-3404.95744057	Eh
Kinetic Energy	1699.43061996	Eh
Virial Ratio	2.00358720
Dispersion correction	-0.034081796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.22195	11.20600	-1.01595
y	14.02652	-13.48304	0.54348
z	-8.45549	6.69542	-1.76007
μ [Debye]			5.34706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5268206	Eh
Final Single Point Energy	-1705.5609024
CPCM Dielectric	-0.04694791	Eh
Nuclear Repulsion	3019.63969712	Eh
Dispersion correction	-0.034081796	Eh

Report data

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