mandipropamid_CONF19_gas

Title:	mandipropamid_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398896
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_CONF19_gas
Cl	2.824172	-2.693373	0.954719
O	-3.418181	-0.759975	-0.535589
O	1.892822	1.130904	1.927163
O	-2.475911	1.299133	2.141238
O	3.318717	0.476420	-0.096747
N	-2.825650	1.744534	-0.059704
C	-1.362952	3.552962	-0.901074
C	-2.547075	3.158510	-0.016512
C	-0.119901	2.723671	-0.708966
C	-2.794583	-0.562833	0.705285
C	-2.699358	0.934632	1.003550
C	-1.393357	-1.130661	0.756041
C	0.302712	2.335946	0.565209
C	0.638985	2.341449	-1.798099
C	1.443691	1.574265	0.744108
C	2.217992	1.211955	-0.374876
C	1.807812	1.599379	-1.634762
C	-0.589383	-1.137265	-0.377506
C	-0.870522	-1.600692	1.953682
C	0.706317	-1.622975	-0.324013
C	0.429316	-2.074167	2.024524
C	1.210867	-2.085290	0.880196
C	-3.773366	-2.098257	-0.785549
C	4.278674	0.286279	-1.097086
C	1.122727	1.397226	3.073068
C	-4.374351	-2.192602	-2.106584
C	3.911556	-0.708636	-2.105465
C	-4.869647	-2.300431	-3.192737
C	3.656202	-1.525555	-2.946367
H	-1.148001	4.609689	-0.711183
H	-1.661593	3.500190	-1.951990
H	-2.365529	3.424474	1.022794
H	-3.430019	3.722434	-0.329052
H	-3.394018	-1.002309	1.515884
H	-3.023490	1.320045	-0.950989
H	-0.285294	2.617800	1.427735
H	0.331625	2.620462	-2.798624
H	2.366795	1.309813	-2.514444
H	-0.963966	-0.756376	-1.318741
H	-1.480619	-1.589477	2.848347
H	1.325565	-1.625239	-1.209902
H	0.831528	-2.433422	2.961604
H	-2.900603	-2.761463	-0.736325
H	-4.488618	-2.455784	-0.031971
H	4.528657	1.231178	-1.596389
H	5.178645	-0.054449	-0.582494
H	1.623650	0.898862	3.900070
H	1.071222	2.468770	3.293321
H	0.104341	1.009513	2.987274
H	-5.311790	-2.391071	-4.155492
H	3.429652	-2.256022	-3.685242

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	1.725709
O2	C23	1.406995
O2	C10	1.402679
O3	C25	1.406084
O3	C15	1.340860
O4	C11	1.215370
O5	C24	1.399410
O5	C16	1.352761
N6	C8	1.441804
N6	H35	1.006837
N6	C11	1.342535
C7	C9	1.506587
C7	C8	1.529768
C7	H31	1.093799
C7	H30	1.094959
C8	H32	1.088050
C8	H33	1.093289
C9	C13	1.397303
C9	C14	1.381381
C10	C11	1.529847
C10	H34	1.099787
C10	C12	1.512759
C12	C18	1.389729
C12	C19	1.388751
C13	C15	1.383472
C13	H36	1.081270
C14	H37	1.083221
C14	C17	1.394096
C15	C16	1.408168
C16	C17	1.380456
C17	H38	1.081735
C18	H39	1.082272
C18	C20	1.384779
C19	H40	1.082945
C19	C21	1.385199
C20	C22	1.385072
C20	H41	1.080867
C21	C22	1.385797
C21	H42	1.081183
C23	H43	1.097260
C23	C26	1.454379
C23	H44	1.098768
C24	C27	1.463373
C24	H46	1.091260
C24	H45	1.097556
C25	H47	1.087760
C25	H48	1.095158
C25	H49	1.093065
C26	C28	1.198613
C27	C29	1.199866
C28	H50	1.063298
C29	H51	1.063411

Total SCF energy

	Value	Units
Total Energy	-1705.49322299	Eh
Nuclear Repulsion	3055.81268626	Eh
Electronic Energy	-4761.30590925	Eh
One Electron Energy	-8410.19619367	Eh
Two Electron Energy	3648.89028442	Eh
Potential Energy	-3405.02425490	Eh
Kinetic Energy	1699.53103191	Eh
Virial Ratio	2.00350814
Dispersion correction	-0.035739431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.68502	12.13747	-0.54755
y	14.37129	-14.26206	0.10923
z	-3.93454	2.92393	-1.01061
μ [Debye]			2.93473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49322299	Eh
Final Single Point Energy	-1705.52896242
Nuclear Repulsion	3055.81268626	Eh
Dispersion correction	-0.035739431	Eh

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