mandipropamid_CONF49_gas

Title:	mandipropamid_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398872
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_CONF49_gas
Cl	2.536710	-3.020012	0.921627
O	-3.592950	-0.672311	-0.356205
O	1.980369	1.096203	1.800595
O	-2.367859	1.490970	2.116523
O	3.274244	0.145793	-0.190701
N	-2.809955	1.808085	-0.091325
C	-1.250305	3.408549	-1.143448
C	-2.417653	3.192657	-0.178924
C	-0.059737	2.513935	-0.913469
C	-2.892568	-0.435027	0.835440
C	-2.679695	1.068496	1.020972
C	-1.530403	-1.091847	0.852619
C	0.401099	2.243341	0.377724
C	0.621206	1.964774	-1.982344
C	1.505620	1.439230	0.593803
C	2.207465	0.912192	-0.507684
C	1.757152	1.180441	-1.785072
C	-0.797513	-1.230412	-0.319706
C	-0.973974	-1.521948	2.049901
C	0.453950	-1.821897	-0.302960
C	0.285560	-2.097586	2.082188
C	0.988167	-2.254036	0.898966
C	-4.033321	-2.000739	-0.506036
C	3.967538	-0.512946	-1.212800
C	1.262616	1.506383	2.937540
C	-4.656010	-2.149214	-1.811779
C	4.796856	0.372659	-2.028233
C	-5.169022	-2.298202	-2.884698
C	5.495931	1.080913	-2.697806
H	-0.952797	4.459816	-1.071629
H	-1.600003	3.273968	-2.171176
H	-2.166176	3.527678	0.825322
H	-3.266949	3.800070	-0.502548
H	-3.472546	-0.777782	1.704457
H	-3.086865	1.335561	-0.936279
H	-0.130270	2.651019	1.226484
H	0.288006	2.156978	-2.995003
H	2.282024	0.801940	-2.651791
H	-1.196607	-0.880197	-1.262466
H	-1.526797	-1.403548	2.973368
H	1.007761	-1.942613	-1.223267
H	0.713779	-2.429681	3.017564
H	-3.202340	-2.712042	-0.419975
H	-4.757719	-2.259271	0.278428
H	4.602454	-1.245927	-0.713413
H	3.286789	-1.076577	-1.864019
H	1.769999	1.067974	3.794144
H	1.263773	2.595154	3.054550
H	0.226007	1.159146	2.918977
H	-5.624640	-2.429088	-3.836520
H	6.109306	1.719772	-3.286146

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	1.727778
O2	C10	1.402447
O2	C23	1.407514
O3	C15	1.341418
O3	C25	1.405724
O4	C11	1.214890
O5	C16	1.351245
O5	C24	1.399743
N6	C11	1.342075
N6	C8	1.441740
N6	H35	1.006929
C7	C9	1.506876
C7	H31	1.093904
C7	H30	1.094912
C7	C8	1.529581
C8	H33	1.093154
C8	H32	1.088113
C9	C13	1.397416
C9	C14	1.381215
C10	C11	1.529810
C10	C12	1.512350
C10	H34	1.099566
C12	C18	1.389487
C12	C19	1.388555
C13	C15	1.383203
C13	H36	1.081179
C14	C17	1.394442
C14	H37	1.083256
C15	C16	1.408414
C16	C17	1.380746
C17	H38	1.081645
C18	H39	1.082000
C18	C20	1.384303
C19	H40	1.082785
C19	C21	1.385217
C20	C22	1.384470
C20	H41	1.080853
C21	C22	1.384972
C21	H42	1.081012
C23	H43	1.097218
C23	C26	1.454218
C23	H44	1.098624
C24	C27	1.461847
C24	H45	1.090764
C24	H46	1.097809
C25	H48	1.095041
C25	H49	1.093378
C25	H47	1.087847
C26	C28	1.198555
C27	C29	1.199441
C28	H50	1.063336
C29	H51	1.063256

Total SCF energy

	Value	Units
Total Energy	-1705.49303603	Eh
Nuclear Repulsion	3029.75605275	Eh
Electronic Energy	-4735.24908878	Eh
One Electron Energy	-8357.65469882	Eh
Two Electron Energy	3622.40561003	Eh
Potential Energy	-3405.02213628	Eh
Kinetic Energy	1699.52910024	Eh
Virial Ratio	2.00350917
Dispersion correction	-0.034954908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.14650	11.25991	-0.88659
y	14.57586	-14.69470	-0.11885
z	-4.25508	3.34219	-0.91290
μ [Debye]			3.24868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49303603	Eh
Final Single Point Energy	-1705.52799094
Nuclear Repulsion	3029.75605275	Eh
Dispersion correction	-0.034954908	Eh

Report data

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