mandipropamid_CONF14_gas

Title:	mandipropamid_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398900
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_CONF14_gas
Cl	2.489745	-3.058134	0.798370
O	-3.445968	-0.578617	-1.060112
O	1.810713	0.885813	1.905247
O	-2.544002	1.301691	1.766926
O	3.352349	0.192077	-0.014910
N	-2.721900	1.860170	-0.428318
C	-1.062679	3.562424	-1.101234
C	-2.332299	3.243022	-0.311152
C	0.103129	2.644676	-0.837975
C	-2.911821	-0.471382	0.236116
C	-2.724457	1.000861	0.603622
C	-1.565625	-1.147511	0.363702
C	0.405013	2.210565	0.455632
C	0.919719	2.236777	-1.874669
C	1.485835	1.383661	0.703341
C	2.325715	1.000349	-0.360326
C	2.033149	1.430774	-1.639347
C	-0.661291	-1.131102	-0.691257
C	-1.190167	-1.742527	1.561028
C	0.583484	-1.723307	-0.564009
C	0.060528	-2.320200	1.707957
C	0.940398	-2.310269	0.638232
C	-3.905954	-1.862884	-1.401502
C	4.160612	-0.347899	-1.021928
C	0.940380	1.126994	2.983321
C	-5.070888	-2.272733	-0.619388
C	5.081534	0.618217	-1.618526
C	-6.024606	-2.605916	0.027936
C	5.849446	1.396114	-2.112283
H	-0.786116	4.597747	-0.876260
H	-1.288833	3.547330	-2.171562
H	-2.201819	3.458216	0.747394
H	-3.142600	3.889412	-0.658777
H	-3.604718	-0.889157	0.978024
H	-2.899087	1.488329	-1.346445
H	-0.233855	2.504804	1.276702
H	0.712350	2.558372	-2.888154
H	2.665934	1.164919	-2.475305
H	-0.916365	-0.651063	-1.626885
H	-1.880212	-1.752272	2.395360
H	1.272644	-1.719518	-1.396665
H	0.346214	-2.778649	2.644513
H	-4.171339	-1.824954	-2.459771
H	-3.114638	-2.614996	-1.292664
H	4.731445	-1.145916	-0.545195
H	3.560771	-0.816902	-1.813067
H	-0.076767	0.782445	2.778646
H	1.340685	0.571932	3.828893
H	0.901868	2.187839	3.252329
H	-6.874014	-2.897632	0.597564
H	6.525210	2.092195	-2.547477

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	1.727837
O2	C10	1.406065
O2	C23	1.406228
O3	C25	1.406375
O3	C15	1.340886
O4	C11	1.215047
O5	C24	1.399624
O5	C16	1.351515
N6	C8	1.441456
N6	H35	1.006289
N6	C11	1.342877
C7	C8	1.529112
C7	H31	1.094064
C7	H30	1.094986
C7	C9	1.506876
C8	H32	1.088050
C8	H33	1.093275
C9	C13	1.397500
C9	C14	1.381280
C10	C11	1.528943
C10	H34	1.097757
C10	C12	1.511844
C12	C19	1.388741
C12	C18	1.389614
C13	C15	1.383223
C13	H36	1.081150
C14	H37	1.083318
C14	C17	1.394541
C15	C16	1.408444
C16	C17	1.380853
C17	H38	1.081629
C18	H39	1.082081
C18	C20	1.384328
C19	H40	1.082759
C19	C21	1.385472
C20	H41	1.080866
C20	C22	1.384664
C21	C22	1.385129
C21	H42	1.081170
C23	H44	1.097132
C23	H43	1.091696
C23	C26	1.461763
C24	C27	1.461987
C24	H45	1.090851
C24	H46	1.098032
C25	H47	1.093249
C25	H49	1.095098
C25	H48	1.087810
C26	C28	1.199841
C27	C29	1.199420
C28	H50	1.063517
C29	H51	1.063287

Total SCF energy

	Value	Units
Total Energy	-1705.49402704	Eh
Nuclear Repulsion	3030.42425035	Eh
Electronic Energy	-4735.91827739	Eh
One Electron Energy	-8359.14333470	Eh
Two Electron Energy	3623.22505731	Eh
Potential Energy	-3405.01865275	Eh
Kinetic Energy	1699.52462571	Eh
Virial Ratio	2.00351239
Dispersion correction	-0.035149350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.79414	10.95708	-0.83706
y	14.91532	-14.93494	-0.01963
z	-4.49190	3.36161	-1.13029
μ [Debye]			3.57538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49402704	Eh
Final Single Point Energy	-1705.52917639
Nuclear Repulsion	3030.42425035	Eh
Dispersion correction	-0.035149350	Eh

Report data

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