mandipropamid_CONF26_gas

Title:	mandipropamid_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398885
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_CONF26_gas
Cl	2.499902	-3.192850	0.822667
O	-3.603376	-0.594782	-0.229626
O	2.122551	0.650234	1.204258
O	-2.081809	1.418526	2.212650
O	3.087719	-0.208593	-1.226897
N	-2.704830	1.840475	0.068265
C	-1.234774	3.451058	-1.097171
C	-2.266299	3.213077	0.006828
C	-0.069620	2.495620	-1.098559
C	-2.837417	-0.429510	0.932990
C	-2.517197	1.052756	1.138435
C	-1.523866	-1.176221	0.889353
C	0.520694	2.071041	0.090157
C	0.438179	2.019843	-2.296889
C	1.572925	1.165662	0.091726
C	2.099443	0.719083	-1.129825
C	1.526630	1.158255	-2.307682
C	-0.811739	-1.288445	-0.299161
C	-0.978404	-1.700392	2.053393
C	0.418396	-1.923261	-0.329979
C	0.259640	-2.321958	2.040702
C	0.951205	-2.425668	0.845129
C	-4.126483	-1.892145	-0.385088
C	4.273826	-0.081018	-0.464330
C	1.615632	1.045254	2.457039
C	-4.992390	-1.921356	-1.552975
C	4.780046	1.283237	-0.390736
C	-5.715481	-1.975793	-2.507391
C	5.199297	2.405463	-0.330777
H	-0.880490	4.482474	-1.001598
H	-1.729705	3.401529	-2.071282
H	-1.863383	3.471759	0.983943
H	-3.122892	3.872453	-0.157273
H	-3.405394	-0.749350	1.819225
H	-3.085242	1.418405	-0.763127
H	0.120911	2.417918	1.033158
H	-0.003723	2.330467	-3.235728
H	1.934537	0.798770	-3.243677
H	-1.203499	-0.867573	-1.216345
H	-1.517306	-1.611780	2.988371
H	0.969219	-2.003856	-1.255686
H	0.682821	-2.720934	2.952215
H	-3.328332	-2.635561	-0.502596
H	-4.704519	-2.185329	0.502473
H	4.145892	-0.480547	0.543196
H	5.008137	-0.710394	-0.971322
H	1.772163	2.112550	2.641163
H	0.551633	0.820106	2.561367
H	2.170287	0.479666	3.202342
H	-6.354700	-2.018517	-3.356058
H	5.566789	3.401431	-0.275208

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	1.728449
O2	C10	1.402029
O2	C23	1.407466
O3	C15	1.343682
O3	C25	1.408001
O4	C11	1.215437
O5	C16	1.358932
O5	C24	1.415851
N6	C8	1.442262
N6	C11	1.342003
N6	H35	1.007010
C7	C8	1.529540
C7	H30	1.094747
C7	C9	1.506800
C7	H31	1.093756
C8	H32	1.088123
C8	H33	1.093370
C9	C13	1.393479
C9	C14	1.385719
C10	C11	1.530314
C10	C12	1.511588
C10	H34	1.100140
C12	C18	1.390066
C12	C19	1.388263
C13	C15	1.388130
C13	H36	1.081388
C14	H37	1.083136
C14	C17	1.388228
C15	C16	1.403154
C16	C17	1.381425
C17	H38	1.082453
C18	H39	1.082514
C18	C20	1.384620
C19	H40	1.082798
C19	C21	1.385373
C20	H41	1.080201
C20	C22	1.384622
C21	C22	1.385068
C21	H42	1.081259
C23	H43	1.097051
C23	C26	1.454169
C23	H44	1.099021
C24	H45	1.091375
C24	H46	1.091956
C24	C27	1.457006
C25	H47	1.094315
C25	H48	1.092552
C25	H49	1.087662
C26	C28	1.198638
C27	C29	1.199482
C28	H50	1.063326
C29	H51	1.063057

Total SCF energy

	Value	Units
Total Energy	-1705.49268867	Eh
Nuclear Repulsion	3043.40793613	Eh
Electronic Energy	-4748.90062480	Eh
One Electron Energy	-8385.15755018	Eh
Two Electron Energy	3636.25692539	Eh
Potential Energy	-3405.01919214	Eh
Kinetic Energy	1699.52650348	Eh
Virial Ratio	2.00351050
Dispersion correction	-0.035695435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.84862	9.99147	-0.85716
y	16.28154	-15.98456	0.29698
z	-0.85833	0.58562	-0.27271
μ [Debye]			2.40772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49268867	Eh
Final Single Point Energy	-1705.5283841
Nuclear Repulsion	3043.40793613	Eh
Dispersion correction	-0.035695435	Eh

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