mandipropamid_CONF189_octanol

Title:	mandipropamid_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398840
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_CONF189_octanol
Cl	2.711621	-3.228427	0.032822
O	-3.314780	-0.412800	-0.710351
O	1.776209	1.058725	-2.349345
O	-2.037228	0.879768	2.311359
O	3.101260	0.563057	-0.207359
N	-2.851559	1.883581	0.448384
C	-1.467607	3.891445	0.060245
C	-2.609330	3.250196	0.852136
C	-0.227870	3.039355	0.029626
C	-2.659473	-0.546980	0.522500
C	-2.487072	0.825595	1.174984
C	-1.302746	-1.207593	0.390433
C	0.191221	2.463997	-1.172665
C	0.492714	2.765053	1.178582
C	1.307086	1.645497	-1.230535
C	2.026600	1.372039	-0.053946
C	1.606790	1.929638	1.140933
C	-0.610181	-1.193959	-0.814644
C	-0.724958	-1.835082	1.489202
C	0.624165	-1.816497	-0.933587
C	0.516239	-2.443084	1.391837
C	1.177247	-2.436741	0.173348
C	-3.880874	-1.599538	-1.222548
C	3.844638	0.236880	0.948390
C	1.063983	1.248592	-3.553405
C	-5.022929	-2.056752	-0.433428
C	5.002010	-0.544279	0.539193
C	-5.955993	-2.428560	0.225647
C	5.973671	-1.180013	0.235386
H	-1.259454	4.867929	0.505770
H	-1.801456	4.084374	-0.961978
H	-2.388709	3.260022	1.917217
H	-3.521981	3.832170	0.711922
H	-3.269270	-1.131519	1.225860
H	-3.190086	1.725524	-0.488508
H	-0.376117	2.672720	-2.071092
H	0.193098	3.191132	2.128287
H	2.135454	1.730616	2.063673
H	-1.028910	-0.708816	-1.686752
H	-1.249019	-1.865792	2.435901
H	1.142319	-1.815343	-1.882853
H	0.951870	-2.928595	2.254844
H	-4.202098	-1.375246	-2.241209
H	-3.142343	-2.406292	-1.292094
H	4.190706	1.137307	1.468821
H	3.240657	-0.338931	1.659453
H	1.588021	0.675926	-4.315882
H	0.035702	0.881470	-3.487748
H	1.044985	2.298496	-3.859526
H	-6.793238	-2.763451	0.796684
H	6.831743	-1.748000	-0.047040

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	1.732287
O2	C10	1.402624
O2	C23	1.411083
O3	C25	1.411763
O3	C15	1.347633
O4	C11	1.223373
O5	C24	1.412359
O5	C16	1.353840
N6	H35	1.008637
N6	C11	1.334216
N6	C8	1.445450
C7	C9	1.504640
C7	H30	1.093317
C7	H31	1.092528
C7	C8	1.530302
C8	H33	1.091460
C8	H32	1.087735
C9	C14	1.383684
C9	C13	1.397204
C10	C11	1.529516
C10	C12	1.514780
C10	H34	1.099206
C12	C19	1.390998
C12	C18	1.389979
C13	C15	1.385080
C13	H36	1.082871
C14	C17	1.393019
C14	H37	1.083168
C15	C16	1.406002
C16	C17	1.383797
C17	H38	1.081917
C18	H39	1.082252
C18	C20	1.387556
C19	H40	1.082507
C19	C21	1.385538
C20	H41	1.081476
C20	C22	1.384163
C21	H42	1.081793
C21	C22	1.386249
C23	H44	1.095955
C23	H43	1.091404
C23	C26	1.461521
C24	H46	1.096340
C24	C27	1.455047
C24	H45	1.096075
C25	H47	1.088087
C25	H49	1.093787
C25	H48	1.093824
C26	C28	1.201345
C27	C29	1.200242
C28	H50	1.067340
C29	H51	1.067081

Solvation input


CPCM Dielectric	-0.05019223Eh
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	-1705.52687092	Eh
Nuclear Repulsion	3007.68971184	Eh
Electronic Energy	-4713.21658276	Eh
One Electron Energy	-8315.46672635	Eh
Two Electron Energy	3602.25014359	Eh
Potential Energy	-3404.96275584	Eh
Kinetic Energy	1699.43588492	Eh
Virial Ratio	2.00358412
Dispersion correction	-0.033404832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.86507	11.98454	-1.88053
y	16.86171	-16.14672	0.71498
z	-4.81838	3.31971	-1.49866
μ [Debye]			6.37661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52687092	Eh
Final Single Point Energy	-1705.56027575
CPCM Dielectric	-0.05019223	Eh
Nuclear Repulsion	3007.68971184	Eh
Dispersion correction	-0.033404832	Eh

Report data

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