mandipropamid_CONF52_gas

Title:	mandipropamid_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398869
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_CONF52_gas
Cl	2.027863	-3.324874	2.411009
O	-2.874886	-0.507556	-1.218486
O	2.086091	0.786275	1.419345
O	-2.482048	1.177810	1.856038
O	3.298328	0.231468	-0.773651
N	-2.659072	1.908783	-0.285369
C	-1.134616	3.752690	-0.879100
C	-2.322084	3.287510	-0.033993
C	0.044708	2.815995	-0.871822
C	-2.770619	-0.480816	0.183269
C	-2.624020	0.965035	0.668906
C	-1.587943	-1.265669	0.696031
C	0.516755	2.255095	0.318280
C	0.688528	2.495525	-2.050417
C	1.602347	1.396461	0.328949
C	2.259310	1.094864	-0.881274
C	1.794397	1.646647	-2.058316
C	-0.377529	-1.248290	0.011832
C	-1.671548	-1.944511	1.903169
C	0.734391	-1.893740	0.527721
C	-0.566783	-2.591354	2.432901
C	0.632572	-2.554846	1.740595
C	-3.269530	-1.744966	-1.756572
C	3.953026	-0.189592	-1.939824
C	1.334332	0.848319	2.609006
C	-4.646295	-2.098991	-1.415810
C	4.787780	0.841064	-2.553220
C	-5.774792	-2.388677	-1.129558
C	5.484356	1.670911	-3.067317
H	-0.837805	4.743444	-0.521088
H	-1.459307	3.899788	-1.913079
H	-2.109147	3.383133	1.029040
H	-3.181797	3.932541	-0.235296
H	-3.690911	-0.866507	0.645738
H	-2.742779	1.599389	-1.239730
H	0.008207	2.477081	1.247338
H	0.342999	2.912531	-2.988280
H	2.283290	1.444323	-3.001426
H	-0.287719	-0.708748	-0.922783
H	-2.606147	-1.958777	2.448994
H	1.682210	-1.852518	0.011292
H	-0.635466	-3.111670	3.378126
H	-3.170476	-1.656926	-2.840076
H	-2.599336	-2.551771	-1.435613
H	4.583658	-1.026793	-1.636157
H	3.243232	-0.576552	-2.682614
H	0.298260	0.530016	2.461289
H	1.815106	0.168275	3.308330
H	1.334104	1.853994	3.041531
H	-6.776540	-2.645026	-0.880884
H	6.100639	2.413382	-3.514000

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	1.728940
O2	C10	1.405882
O2	C23	1.405868
O3	C25	1.408646
O3	C15	1.339888
O4	C11	1.214377
O5	C24	1.402099
O5	C16	1.355210
N6	H35	1.006745
N6	C11	1.342583
N6	C8	1.441402
C7	H31	1.093698
C7	H30	1.094469
C7	C8	1.529928
C7	C9	1.506073
C8	H33	1.093478
C8	H32	1.088359
C9	C13	1.397777
C9	C14	1.380685
C10	H34	1.099806
C10	C11	1.532260
C10	C12	1.509186
C12	C18	1.390515
C12	C19	1.387443
C13	C15	1.384152
C13	H36	1.082150
C14	H37	1.082992
C14	C17	1.394131
C15	C16	1.409681
C16	C17	1.380593
C17	H38	1.081392
C18	H39	1.082902
C18	C20	1.385321
C19	H40	1.082406
C19	C21	1.385470
C20	C22	1.385096
C20	H41	1.080166
C21	H42	1.081155
C21	C22	1.385306
C23	H43	1.091579
C23	H44	1.096863
C23	C26	1.461826
C24	C27	1.461274
C24	H45	1.091245
C24	H46	1.097854
C25	H49	1.094742
C25	H48	1.087501
C25	H47	1.093884
C26	C28	1.199735
C27	C29	1.199233
C28	H50	1.063510
C29	H51	1.063294

Total SCF energy

	Value	Units
Total Energy	-1705.49505966	Eh
Nuclear Repulsion	2986.20306298	Eh
Electronic Energy	-4691.69812264	Eh
One Electron Energy	-8270.54203759	Eh
Two Electron Energy	3578.84391495	Eh
Potential Energy	-3405.01582851	Eh
Kinetic Energy	1699.52076885	Eh
Virial Ratio	2.00351528
Dispersion correction	-0.033460637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.22835	9.46652	-0.76183
y	15.92512	-15.77086	0.15426
z	-9.49741	8.10663	-1.39078
μ [Debye]			4.04972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49505966	Eh
Final Single Point Energy	-1705.5285203
Nuclear Repulsion	2986.20306298	Eh
Dispersion correction	-0.033460637	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License