mandipropamid_CONF210_gas

Title:	mandipropamid_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398891
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_CONF210_gas
Cl	1.869281	-3.257564	2.456107
O	-3.023687	-0.749231	-1.320169
O	2.359921	0.482012	1.472457
O	-2.719285	1.561935	1.322152
O	3.397173	0.167853	-0.857805
N	-2.478249	1.762325	-0.921104
C	-1.004127	3.656951	-0.202628
C	-2.251116	3.188016	-0.960733
C	0.191979	2.774482	-0.421418
C	-2.858291	-0.437062	0.043766
C	-2.681666	1.074413	0.211131
C	-1.675593	-1.155072	0.647091
C	0.711718	2.045033	0.647219
C	0.784392	2.640115	-1.663427
C	1.803126	1.207356	0.490131
C	2.377676	1.059160	-0.784928
C	1.867680	1.784219	-1.847264
C	-0.461605	-1.204717	-0.031594
C	-1.778433	-1.767493	1.887180
C	0.627082	-1.864757	0.511486
C	-0.693832	-2.423066	2.449908
C	0.502057	-2.467520	1.753302
C	-3.424159	-2.071693	-1.577596
C	3.993732	-0.080276	-2.100978
C	1.774635	0.531970	2.749836
C	-4.763853	-2.365548	-1.071061
C	4.839659	1.011997	-2.577009
C	-5.860453	-2.602702	-0.645742
C	5.549441	1.892445	-2.975974
H	-1.230531	3.707161	0.861228
H	-0.788970	4.680442	-0.522812
H	-3.124312	3.719586	-0.574211
H	-2.163395	3.452941	-2.014606
H	-3.763664	-0.695170	0.609733
H	-2.467035	1.248354	-1.783937
H	0.228803	2.135141	1.611052
H	0.418693	3.209106	-2.510013
H	2.314660	1.718369	-2.829915
H	-0.352171	-0.715383	-0.991393
H	-2.716159	-1.732026	2.427128
H	1.574104	-1.884810	-0.008575
H	-0.778880	-2.895402	3.418742
H	-3.409902	-2.192908	-2.662303
H	-2.712728	-2.795698	-1.161535
H	4.607602	-0.971350	-1.959385
H	3.245965	-0.325986	-2.866229
H	1.840569	1.531536	3.191416
H	0.725432	0.221793	2.735827
H	2.334107	-0.164332	3.369958
H	-6.832837	-2.819727	-0.273450
H	6.173050	2.680971	-3.322369

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	1.728411
O2	C10	1.408944
O2	C23	1.405543
O3	C25	1.405970
O3	C15	1.342054
O4	C11	1.213862
O5	C24	1.401046
O5	C16	1.356139
N6	C8	1.444214
N6	H35	1.004377
N6	C11	1.340357
C7	H30	1.088839
C7	C8	1.532842
C7	H31	1.093775
C7	C9	1.502428
C8	H33	1.090197
C8	H32	1.092903
C9	C13	1.394349
C9	C14	1.382604
C10	H34	1.098471
C10	C11	1.530936
C10	C12	1.509408
C12	C18	1.391706
C12	C19	1.386887
C13	C15	1.384757
C13	H36	1.081804
C14	H37	1.083602
C14	C17	1.392791
C15	C16	1.406359
C16	C17	1.383606
C17	H38	1.081541
C18	H39	1.082884
C18	C20	1.384134
C19	H40	1.082650
C19	C21	1.386650
C20	H41	1.080609
C20	C22	1.386024
C21	H42	1.081191
C21	C22	1.384697
C23	H43	1.091552
C23	H44	1.097007
C23	C26	1.462090
C24	C27	1.461252
C24	H45	1.091283
C24	H46	1.097788
C25	H49	1.087381
C25	H48	1.094181
C25	H47	1.094748
C26	C28	1.199862
C27	C29	1.199230
C28	H50	1.063594
C29	H51	1.063321

Total SCF energy

	Value	Units
Total Energy	-1705.49391996	Eh
Nuclear Repulsion	2979.90449202	Eh
Electronic Energy	-4685.39841198	Eh
One Electron Energy	-8258.00445218	Eh
Two Electron Energy	3572.60604019	Eh
Potential Energy	-3405.02863603	Eh
Kinetic Energy	1699.53471607	Eh
Virial Ratio	2.00350637
Dispersion correction	-0.033361877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.77106	8.24263	-0.52843
y	14.97219	-15.08124	-0.10905
z	-8.83678	7.56773	-1.26905
μ [Debye]			3.50512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49391996	Eh
Final Single Point Energy	-1705.52728184
Nuclear Repulsion	2979.90449202	Eh
Dispersion correction	-0.033361877	Eh

Report data

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