mandipropamid_CONF56_gas

Title:	mandipropamid_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398867
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_CONF56_gas
Cl	2.639675	-2.738433	-0.077226
O	-3.608167	-0.506731	-0.940691
O	1.821661	0.944500	1.922956
O	-2.548919	1.146325	1.962434
O	3.336249	0.515986	-0.100411
N	-2.872277	1.892320	-0.159175
C	-1.296937	3.697422	-0.755739
C	-2.518164	3.271957	0.059515
C	-0.085065	2.813284	-0.609933
C	-2.927986	-0.493407	0.290406
C	-2.785190	0.943808	0.788202
C	-1.535324	-1.074156	0.187976
C	0.288645	2.292850	0.632819
C	0.707000	2.530297	-1.704925
C	1.419808	1.510472	0.776453
C	2.239528	1.262510	-0.342884
C	1.868839	1.770077	-1.573242
C	-0.775311	-0.895215	-0.961517
C	-0.974201	-1.747164	1.265074
C	0.506493	-1.410253	-1.048025
C	0.315801	-2.247819	1.198936
C	1.046795	-2.085416	0.033902
C	-3.999343	-1.783691	-1.382392
C	4.164228	0.205655	-1.188345
C	0.992259	1.067122	3.051884
C	-5.015687	-2.392896	-0.526710
C	5.294707	-0.577306	-0.714193
C	-5.846682	-2.893444	0.179114
C	6.247085	-1.219936	-0.373843
H	-1.049026	4.724341	-0.467381
H	-1.569400	3.749955	-1.814029
H	-2.344962	3.402313	1.125821
H	-3.361865	3.918475	-0.196145
H	-3.497819	-1.034414	1.056512
H	-3.095231	1.598777	-1.095493
H	-0.330595	2.487294	1.497298
H	0.440491	2.914983	-2.681945
H	2.468364	1.585821	-2.454746
H	-1.176150	-0.351994	-1.807012
H	-1.549636	-1.880761	2.172511
H	1.083546	-1.280021	-1.952762
H	0.747309	-2.766234	2.043664
H	-4.401601	-1.652184	-2.388619
H	-3.140689	-2.461791	-1.462005
H	3.621936	-0.371538	-1.949157
H	4.538420	1.114883	-1.677810
H	0.912278	2.104492	3.393162
H	-0.014679	0.683200	2.867768
H	1.459813	0.480542	3.839516
H	-6.585034	-3.336056	0.803592
H	7.085776	-1.789534	-0.053607

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	1.725122
O2	C10	1.406564
O2	C23	1.406679
O3	C25	1.406208
O3	C15	1.340253
O4	C11	1.214767
O5	C16	1.348662
O5	C24	1.401947
N6	C8	1.441048
N6	C11	1.343422
N6	H35	1.006264
C7	C9	1.507181
C7	H30	1.095068
C7	H31	1.094063
C7	C8	1.528743
C8	H32	1.088118
C8	H33	1.093242
C9	C13	1.398193
C9	C14	1.380745
C10	C11	1.527671
C10	H34	1.097414
C10	C12	1.512372
C12	C19	1.388502
C12	C18	1.389595
C13	C15	1.382851
C13	H36	1.081014
C14	H37	1.083318
C14	C17	1.394684
C15	C16	1.409376
C16	C17	1.381599
C17	H38	1.081864
C18	H39	1.081953
C18	C20	1.384113
C19	H40	1.082781
C19	C21	1.385328
C20	H41	1.080972
C20	C22	1.385041
C21	C22	1.384930
C21	H42	1.080980
C23	H43	1.091604
C23	C26	1.461601
C23	H44	1.097016
C24	C27	1.454590
C24	H45	1.098211
C24	H46	1.098313
C25	H47	1.094990
C25	H48	1.093261
C25	H49	1.087680
C26	C28	1.199704
C27	C29	1.198263
C28	H50	1.063505
C29	H51	1.063201

Total SCF energy

	Value	Units
Total Energy	-1705.49235147	Eh
Nuclear Repulsion	3038.21556365	Eh
Electronic Energy	-4743.70791511	Eh
One Electron Energy	-8374.78121749	Eh
Two Electron Energy	3631.07330238	Eh
Potential Energy	-3405.02830836	Eh
Kinetic Energy	1699.53595689	Eh
Virial Ratio	2.00350472
Dispersion correction	-0.035298494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.51635	11.66964	-0.84671
y	14.56608	-14.42960	0.13648
z	-1.29620	0.21666	-1.07954
μ [Debye]			3.50450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49235147	Eh
Final Single Point Energy	-1705.52764996
Nuclear Repulsion	3038.21556365	Eh
Dispersion correction	-0.035298494	Eh

Report data

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