mandipropamid_CONF288_water

Title:	mandipropamid_CONF288_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398745
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_CONF288_water
Cl	2.710380	-2.304802	2.654377
O	-2.704261	-1.298516	-1.050086
O	2.809914	1.049726	1.439643
O	-3.190866	0.995348	1.625662
O	3.412896	0.664388	-1.031224
N	-2.674625	1.355669	-0.547099
C	-1.406968	3.335801	0.280757
C	-2.626047	2.801822	-0.473542
C	-0.119478	2.664055	-0.114537
C	-2.652715	-0.923547	0.301323
C	-2.876730	0.579029	0.514242
C	-1.295649	-1.274989	0.864890
C	0.741901	2.182731	0.873348
C	0.229502	2.481559	-1.443009
C	1.923822	1.535778	0.546134
C	2.250221	1.335970	-0.805218
C	1.403027	1.816587	-1.787279
C	-0.172846	-1.396577	0.052762
C	-1.157503	-1.453188	2.237881
C	1.062935	-1.713411	0.599200
C	0.072524	-1.758839	2.797140
C	1.173591	-1.895596	1.967003
C	-4.023876	-1.461315	-1.537293
C	3.677361	0.203385	-2.341044
C	2.554864	1.259153	2.815206
C	-3.962173	-1.648019	-2.978474
C	2.733543	-0.827039	-2.766507
C	-3.926264	-1.801381	-4.168794
C	1.953643	-1.679531	-3.095967
H	-1.556034	3.221711	1.354981
H	-1.353041	4.412119	0.094963
H	-3.537209	3.180138	-0.009433
H	-2.627149	3.165231	-1.499059
H	-3.423315	-1.444005	0.884691
H	-2.328504	0.919942	-1.388605
H	0.465011	2.318448	1.911281
H	-0.410417	2.846666	-2.236893
H	1.633892	1.685715	-2.835979
H	-0.237544	-1.250902	-1.017634
H	-2.019776	-1.366507	2.886445
H	1.926946	-1.816883	-0.043220
H	0.163360	-1.900882	3.865393
H	-4.503108	-2.329004	-1.069820
H	-4.652583	-0.591974	-1.314071
H	3.692811	1.023372	-3.065863
H	4.685321	-0.211249	-2.310977
H	3.389133	0.819268	3.355565
H	2.501561	2.323454	3.058937
H	1.630472	0.776117	3.141601
H	-3.890653	-1.936410	-5.226806
H	1.262390	-2.435972	-3.394453

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	1.732528
O2	C10	1.403412
O2	C23	1.416071
O3	C25	1.414597
O3	C15	1.348986
O4	C11	1.227704
O5	C24	1.413540
O5	C16	1.361585
N6	C8	1.448837
N6	H35	1.008856
N6	C11	1.330587
C7	C9	1.505035
C7	H30	1.090502
C7	H31	1.093567
C7	C8	1.529789
C8	H32	1.090292
C8	H33	1.088004
C9	C13	1.396268
C9	C14	1.385615
C10	C11	1.534031
C10	C12	1.510876
C10	H34	1.097734
C12	C18	1.391051
C12	C19	1.391382
C13	H36	1.082771
C13	C15	1.386562
C14	C17	1.392074
C14	H37	1.083075
C15	C16	1.404497
C16	C17	1.383175
C17	H38	1.081757
C18	H39	1.082199
C18	C20	1.387852
C19	H40	1.082434
C19	C21	1.385337
C20	H41	1.081631
C20	C22	1.384313
C21	H42	1.081477
C21	C22	1.385705
C23	C26	1.454534
C23	H43	1.095937
C23	H44	1.095835
C24	H46	1.090325
C24	C27	1.460680
C24	H45	1.094523
C25	H49	1.092867
C25	H47	1.086964
C25	H48	1.093153
C26	C28	1.200696
C27	C29	1.201470
C28	H50	1.067188
C29	H51	1.067299

Solvation input


CPCM Dielectric	-0.05730519Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.51864200	Eh
Nuclear Repulsion	3024.44124346	Eh
Electronic Energy	-4729.95988545	Eh
One Electron Energy	-8348.78098677	Eh
Two Electron Energy	3618.82110131	Eh
Potential Energy	-3404.94323599	Eh
Kinetic Energy	1699.42459400	Eh
Virial Ratio	2.00358595
Dispersion correction	-0.034346499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.32642	11.17188	-1.15454
y	13.83785	-13.27456	0.56329
z	-8.35710	6.45709	-1.90001
μ [Debye]			5.82971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.518642	Eh
Final Single Point Energy	-1705.55298849
CPCM Dielectric	-0.05730519	Eh
Nuclear Repulsion	3024.44124346	Eh
Dispersion correction	-0.034346499	Eh

Report data

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