mandipropamid_CONF413_octanol

Title:	mandipropamid_CONF413_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398805
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_CONF413_octanol
Cl	-0.054329	-5.781940	-3.159958
O	-2.410567	-0.508752	0.189830
O	3.011646	3.217591	1.082315
O	0.483947	0.645780	-1.461101
O	1.990442	2.027564	3.216140
N	-1.654891	1.407786	-1.407715
C	-1.463159	3.808797	-0.882001
C	-1.415477	2.720524	-1.963860
C	-0.569755	3.458267	0.272502
C	-1.070270	-0.637066	-0.214950
C	-0.678666	0.551010	-1.092213
C	-0.813224	-1.927385	-0.955468
C	0.810943	3.610422	0.151759
C	-1.088728	2.864147	1.414359
C	1.670369	3.140682	1.136495
C	1.130954	2.521686	2.272501
C	-0.237826	2.403982	2.412252
C	0.304151	-2.696634	-0.663076
C	-1.692553	-2.359286	-1.943965
C	0.552320	-3.880503	-1.343047
C	-1.463496	-3.542435	-2.626535
C	-0.339938	-4.295155	-2.317157
C	-2.817897	-1.403198	1.200212
C	2.128744	0.614606	3.192905
C	3.611632	3.535614	-0.156941
C	-2.161628	-1.143076	2.480067
C	2.572557	0.114363	1.894710
C	-1.624185	-0.918013	3.531160
C	2.909007	-0.270062	0.807269
H	-2.492184	3.927506	-0.534764
H	-1.170394	4.756784	-1.339331
H	-2.166785	2.927505	-2.727290
H	-0.446711	2.718036	-2.459762
H	-0.396087	-0.583059	0.652483
H	-2.559711	1.250069	-0.989746
H	1.206313	4.071687	-0.745174
H	-2.159074	2.743215	1.527174
H	-0.644420	1.932438	3.299074
H	0.990599	-2.379165	0.112654
H	-2.571126	-1.776054	-2.191459
H	1.425889	-4.472354	-1.105201
H	-2.154585	-3.871684	-3.390873
H	-3.896398	-1.276154	1.309838
H	-2.647481	-2.446727	0.911403
H	2.857338	0.363000	3.965357
H	1.187389	0.121195	3.460538
H	3.279005	2.864429	-0.953921
H	3.417562	4.568648	-0.458237
H	4.684331	3.412335	-0.021810
H	-1.162303	-0.728462	4.474290
H	3.226498	-0.609126	-0.153053

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	1.732748
O2	C10	1.405954
O2	C23	1.409547
O3	C15	1.344572
O3	C25	1.413109
O4	C11	1.223409
O5	C24	1.419901
O5	C16	1.368697
N6	C8	1.445648
N6	H35	1.009095
N6	C11	1.336646
C7	H30	1.092501
C7	C9	1.501306
C7	C8	1.535262
C7	H31	1.092493
C8	H33	1.088316
C8	H32	1.090931
C9	C14	1.387858
C9	C13	1.394294
C10	C12	1.509756
C10	C11	1.527897
C10	H34	1.099945
C12	C19	1.391720
C12	C18	1.387719
C13	C15	1.388875
C13	H36	1.083315
C14	H37	1.083048
C14	C17	1.389812
C15	C16	1.401654
C16	C17	1.380921
C17	H38	1.083571
C18	H39	1.083399
C18	C20	1.387622
C19	C21	1.384995
C19	H40	1.083191
C20	H41	1.081657
C20	C22	1.384540
C21	H42	1.081768
C21	C22	1.387330
C23	H44	1.096086
C23	C26	1.461637
C23	H43	1.091477
C24	C27	1.460316
C24	H46	1.096007
C24	H45	1.091255
C25	H48	1.093436
C25	H49	1.088183
C25	H47	1.093758
C26	C28	1.201788
C27	C29	1.201461
C28	H50	1.067126
C29	H51	1.066763

Solvation input


CPCM Dielectric	-0.04901854Eh
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	-1705.52514303	Eh
Nuclear Repulsion	2947.84560616	Eh
Electronic Energy	-4653.37074919	Eh
One Electron Energy	-8195.65455751	Eh
Two Electron Energy	3542.28380832	Eh
Potential Energy	-3404.98232626	Eh
Kinetic Energy	1699.45718323	Eh
Virial Ratio	2.00357053
Dispersion correction	-0.033169966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99055	-0.12147	-2.11202
y	24.56972	-24.23226	0.33745
z	6.81811	-6.85002	-0.03192
μ [Debye]			5.43702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52514303	Eh
Final Single Point Energy	-1705.55831299
CPCM Dielectric	-0.04901854	Eh
Nuclear Repulsion	2947.84560616	Eh
Dispersion correction	-0.033169966	Eh

Report data

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