mandipropamid_CONF105_gas

Title:	mandipropamid_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398904
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_CONF105_gas
Cl	2.144676	-3.437041	1.174371
O	-3.437599	-0.560201	-1.095198
O	2.354726	0.199264	1.042335
O	-2.504725	1.550123	1.553567
O	3.159594	0.077350	-1.576542
N	-2.568139	1.864701	-0.688611
C	-0.941645	3.671661	-0.067026
C	-2.286009	3.281469	-0.693445
C	0.185305	2.760145	-0.461550
C	-2.931804	-0.365709	0.206097
C	-2.654930	1.124512	0.426485
C	-1.668484	-1.157321	0.444867
C	0.761489	1.930637	0.495009
C	0.648220	2.694845	-1.767560
C	1.779019	1.044303	0.168576
C	2.233360	0.982882	-1.154662
C	1.667432	1.815411	-2.103826
C	-0.641957	-1.141046	-0.495066
C	-1.509141	-1.909241	1.599758
C	0.519721	-1.862837	-0.287894
C	-0.343370	-2.625602	1.829392
C	0.665114	-2.591513	0.881462
C	-3.888101	-1.864098	-1.365905
C	4.408976	-0.010739	-0.912850
C	1.893625	0.184479	2.370935
C	-5.033689	-2.254141	-0.546018
C	4.956750	1.282390	-0.525823
C	-5.968799	-2.576661	0.132969
C	5.401940	2.348749	-0.205187
H	-1.040609	3.682563	1.017027
H	-0.725438	4.699935	-0.370546
H	-3.085680	3.829152	-0.187865
H	-2.306149	3.590111	-1.738833
H	-3.681547	-0.647234	0.956993
H	-2.739680	1.407878	-1.566582
H	0.372314	1.966924	1.503608
H	0.228991	3.339886	-2.530908
H	2.036900	1.761793	-3.119859
H	-0.732573	-0.549688	-1.397505
H	-2.301983	-1.935415	2.336786
H	1.320427	-1.831222	-1.013124
H	-0.221958	-3.201134	2.736692
H	-4.172219	-1.878659	-2.419805
H	-3.086887	-2.601986	-1.235721
H	4.347405	-0.658329	-0.035408
H	5.082706	-0.490285	-1.626234
H	2.083050	1.135200	2.878369
H	0.826237	-0.044601	2.432449
H	2.447803	-0.602162	2.877639
H	-6.802714	-2.861071	0.728420
H	5.801030	3.292075	0.079016

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	1.729109
O2	C10	1.409619
O2	C23	1.405838
O3	C25	1.406418
O3	C15	1.344985
O4	C11	1.214092
O5	C16	1.362307
O5	C24	1.417463
N6	C8	1.444594
N6	H35	1.004463
N6	C11	1.341213
C7	H30	1.088615
C7	C8	1.533612
C7	H31	1.093717
C7	C9	1.502174
C8	H32	1.093180
C8	H33	1.090184
C9	C14	1.387161
C9	C13	1.391070
C10	C11	1.531662
C10	C12	1.509847
C10	H34	1.097823
C12	C19	1.387280
C12	C18	1.391940
C13	C15	1.388349
C13	H36	1.081687
C14	C17	1.387542
C14	H37	1.083758
C15	C16	1.400413
C16	C17	1.383579
C17	H38	1.082453
C18	H39	1.082733
C18	C20	1.383256
C19	H40	1.082818
C19	C21	1.387417
C20	C22	1.385461
C20	H41	1.080781
C21	H42	1.081282
C21	C22	1.384476
C23	H44	1.096982
C23	C26	1.461752
C23	H43	1.091623
C24	H45	1.092277
C24	H46	1.092151
C24	C27	1.456719
C25	H48	1.093425
C25	H49	1.087505
C25	H47	1.094185
C26	C28	1.199780
C27	C29	1.199218
C28	H50	1.063421
C29	H51	1.062971

Total SCF energy

	Value	Units
Total Energy	-1705.49249499	Eh
Nuclear Repulsion	3024.57262641	Eh
Electronic Energy	-4730.06512140	Eh
One Electron Energy	-8347.53082727	Eh
Two Electron Energy	3617.46570587	Eh
Potential Energy	-3405.03183711	Eh
Kinetic Energy	1699.53934211	Eh
Virial Ratio	2.00350280
Dispersion correction	-0.035383771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.56653	8.00101	-0.56552
y	15.65932	-15.59337	0.06596
z	-1.60968	1.18639	-0.42330
μ [Debye]			1.80331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49249499	Eh
Final Single Point Energy	-1705.52787877
Nuclear Repulsion	3024.57262641	Eh
Dispersion correction	-0.035383771	Eh

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