mandipropamid_CONF119_gas

Title:	mandipropamid_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398902
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_CONF119_gas
Cl	2.393766	-3.359364	1.935825
O	-2.754788	-0.573430	-1.342686
O	2.160502	1.094127	1.471706
O	-2.452979	0.923025	1.837892
O	3.812537	1.511068	-0.632565
N	-2.638625	1.784306	-0.253082
C	-1.349638	3.842047	-0.692217
C	-2.463985	3.170565	0.103765
C	-0.010680	3.148457	-0.672460
C	-2.621597	-0.632364	0.054799
C	-2.567261	0.783236	0.636245
C	-1.377925	-1.368393	0.490520
C	0.423311	2.417317	0.432288
C	0.833403	3.272570	-1.765570
C	1.681668	1.826212	0.452233
C	2.535977	1.990601	-0.648025
C	2.097475	2.700344	-1.747777
C	-0.210157	-1.295753	-0.259820
C	-1.368222	-2.074944	1.686050
C	0.943612	-1.931674	0.168411
C	-0.214093	-2.693953	2.138318
C	0.938039	-2.613966	1.373181
C	-3.102999	-1.790415	-1.955454
C	3.981413	0.114737	-0.740498
C	1.310762	0.811473	2.559997
C	-4.452427	-2.233796	-1.611106
C	3.404909	-0.437365	-1.964115
C	-5.558346	-2.599079	-1.323396
C	2.916206	-0.892657	-2.961654
H	-1.241134	4.861139	-0.307212
H	-1.668145	3.959484	-1.732445
H	-2.267024	3.214288	1.173356
H	-3.395058	3.721181	-0.058111
H	-3.502935	-1.110549	0.506272
H	-2.711851	1.540662	-1.226993
H	-0.225325	2.309282	1.291073
H	0.510723	3.826380	-2.638764
H	2.764011	2.807884	-2.593466
H	-0.181476	-0.735895	-1.185918
H	-2.268756	-2.135111	2.283364
H	1.836976	-1.888520	-0.437518
H	-0.211227	-3.231944	3.076133
H	-3.034865	-1.624234	-3.032127
H	-2.387205	-2.582942	-1.705164
H	5.059434	-0.055874	-0.740067
H	3.572880	-0.414170	0.126272
H	0.377130	0.337802	2.247008
H	1.855649	0.123299	3.201858
H	1.071210	1.712278	3.133043
H	-6.539527	-2.924631	-1.073487
H	2.495348	-1.295666	-3.851115

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	1.729545
O2	C10	1.405054
O2	C23	1.406339
O3	C25	1.409372
O3	C15	1.343338
O4	C11	1.215137
O5	C16	1.363744
O5	C24	1.410641
N6	H35	1.006592
N6	C8	1.442066
N6	C11	1.340946
C7	H31	1.094218
C7	H30	1.094783
C7	C8	1.525203
C7	C9	1.508067
C8	H33	1.093745
C8	H32	1.088453
C9	C14	1.386640
C9	C13	1.394052
C10	C11	1.531325
C10	C12	1.509408
C10	H34	1.099657
C12	C18	1.389953
C12	C19	1.388741
C13	C15	1.390419
C13	H36	1.081625
C14	C17	1.387673
C14	H37	1.083188
C15	C16	1.402653
C16	C17	1.380389
C17	H38	1.082139
C18	C20	1.385265
C18	H39	1.082553
C19	C21	1.385544
C19	H40	1.082296
C20	H41	1.080329
C20	C22	1.384566
C21	H42	1.081175
C21	C22	1.385367
C23	H43	1.091551
C23	H44	1.096862
C23	C26	1.461547
C24	C27	1.460963
C24	H45	1.091438
C24	H46	1.094501
C25	H47	1.092701
C25	H49	1.094174
C25	H48	1.087415
C26	C28	1.199694
C27	C29	1.200502
C28	H50	1.063558
C29	H51	1.063334

Total SCF energy

	Value	Units
Total Energy	-1705.49631572	Eh
Nuclear Repulsion	3005.31215237	Eh
Electronic Energy	-4710.80846809	Eh
One Electron Energy	-8308.55917612	Eh
Two Electron Energy	3597.75070803	Eh
Potential Energy	-3405.01676200	Eh
Kinetic Energy	1699.52044627	Eh
Virial Ratio	2.00351621
Dispersion correction	-0.034263984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.64421	11.34500	-1.29921
y	14.05725	-14.25775	-0.20049
z	-6.27328	5.27647	-0.99681
μ [Debye]			4.19341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49631572	Eh
Final Single Point Energy	-1705.53057971
Nuclear Repulsion	3005.31215237	Eh
Dispersion correction	-0.034263984	Eh

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