mandipropamid_CONF288_gas

Title:	mandipropamid_CONF288_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398882
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_gas
Cl	2.682844	-2.299268	2.825639
O	-2.620068	-1.304183	-1.019618
O	2.766960	1.001578	1.381515
O	-3.287310	0.966368	1.621141
O	3.336285	0.610350	-1.096758
N	-2.625450	1.334386	-0.517090
C	-1.413727	3.358223	0.276530
C	-2.630886	2.776496	-0.450085
C	-0.123525	2.702595	-0.136268
C	-2.617141	-0.940190	0.334834
C	-2.885324	0.559164	0.551713
C	-1.276335	-1.283892	0.934860
C	0.729185	2.183450	0.836670
C	0.222859	2.545242	-1.466704
C	1.895907	1.515820	0.500794
C	2.207409	1.321110	-0.855923
C	1.373552	1.848367	-1.824397
C	-0.129724	-1.379211	0.155469
C	-1.177739	-1.478395	2.307405
C	1.093243	-1.685766	0.731549
C	0.037409	-1.787752	2.894635
C	1.165842	-1.897603	2.097386
C	-3.910361	-1.400982	-1.572904
C	3.579470	0.160089	-2.401769
C	2.539470	1.223960	2.750003
C	-3.797147	-1.629159	-3.005338
C	2.595865	-0.818226	-2.864693
C	-3.732868	-1.812239	-4.188218
C	1.795495	-1.630631	-3.238062
H	-1.555039	3.234733	1.351023
H	-1.383550	4.435989	0.089656
H	-3.544605	3.107790	0.043381
H	-2.676786	3.144675	-1.475603
H	-3.400372	-1.475790	0.890242
H	-2.141297	0.906352	-1.289635
H	0.448649	2.293008	1.875955
H	-0.402355	2.952618	-2.252545
H	1.590809	1.717554	-2.875748
H	-0.168400	-1.217131	-0.912958
H	-2.058960	-1.387894	2.929664
H	1.980788	-1.750156	0.117681
H	0.103852	-1.952823	3.961288
H	-4.470181	-2.226780	-1.113371
H	-4.495329	-0.487104	-1.404365
H	3.641397	0.989782	-3.117031
H	4.566424	-0.304067	-2.373358
H	3.364083	0.754069	3.279222
H	2.523295	2.291601	2.992330
H	1.604434	0.770673	3.092652
H	-3.670455	-1.975003	-5.237236
H	1.080812	-2.348952	-3.562870

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	1.730024
O2	C10	1.402512
O2	C23	1.407250
O3	C25	1.404979
O3	C15	1.341211
O4	C11	1.212883
O5	C24	1.401759
O5	C16	1.355560
N6	H35	1.007196
N6	C8	1.443676
N6	C11	1.345676
C7	C9	1.504949
C7	H30	1.090758
C7	H31	1.094263
C7	C8	1.532270
C8	H32	1.090021
C8	H33	1.090573
C9	C13	1.393999
C9	C14	1.383764
C10	C11	1.538513
C10	C12	1.508616
C10	H34	1.099453
C12	C18	1.389695
C12	C19	1.389760
C13	H36	1.082043
C13	C15	1.385562
C14	C17	1.392003
C14	H37	1.083695
C15	C16	1.405570
C16	C17	1.382483
C17	H38	1.081504
C18	H39	1.081343
C18	C20	1.386179
C19	H40	1.082565
C19	C21	1.384603
C20	H41	1.081072
C20	C22	1.384072
C21	H42	1.081393
C21	C22	1.386014
C23	C26	1.454905
C23	H43	1.098413
C23	H44	1.098074
C24	H46	1.091021
C24	C27	1.462490
C24	H45	1.097190
C25	H47	1.086672
C25	H48	1.094916
C25	H49	1.094153
C26	C28	1.198689
C27	C29	1.199999
C28	H50	1.063403
C29	H51	1.064076

Total SCF energy

	Value	Units
Total Energy	-1705.49172674	Eh
Nuclear Repulsion	3027.52854261	Eh
Electronic Energy	-4733.02026935	Eh
One Electron Energy	-8353.07870568	Eh
Two Electron Energy	3620.05843633	Eh
Potential Energy	-3405.01129408	Eh
Kinetic Energy	1699.51956733	Eh
Virial Ratio	2.00351403
Dispersion correction	-0.034412909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.05767	11.66913	-0.38854
y	13.94396	-13.59993	0.34403
z	-8.95465	7.75349	-1.20116
μ [Debye]			3.32587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49172674	Eh
Final Single Point Energy	-1705.52613965
Nuclear Repulsion	3027.52854261	Eh
Dispersion correction	-0.034412909	Eh

Report data

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