mandipropamid_CONF47_gas

Title:	mandipropamid_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398873
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_CONF47_gas
Cl	2.564800	-3.103629	-1.176247
O	-3.737284	-1.064170	-0.863196
O	1.686870	1.439867	2.540992
O	-2.504033	1.091739	1.588187
O	3.427775	0.319862	1.023114
N	-2.631708	1.434140	-0.656495
C	-0.915362	3.089093	-1.321580
C	-2.274348	2.831155	-0.670843
C	0.232459	2.319060	-0.723534
C	-2.835512	-0.827663	0.186081
C	-2.645624	0.674591	0.456690
C	-1.495334	-1.425263	-0.174311
C	0.413162	2.264703	0.660151
C	1.150874	1.677895	-1.531529
C	1.477870	1.582559	1.220084
C	2.424261	0.964668	0.382190
C	2.247184	1.014599	-0.985620
C	-1.263557	-2.021515	-1.406796
C	-0.456780	-1.362907	0.749698
C	-0.014798	-2.540573	-1.715373
C	0.791711	-1.878891	0.454191
C	1.003134	-2.463289	-0.783437
C	-5.083978	-0.814237	-0.543999
C	4.512975	-0.161605	0.272601
C	0.738857	1.985693	3.423870
C	-5.624993	-1.753418	0.435563
C	5.328051	0.899892	-0.312519
C	-6.068910	-2.523218	1.241179
C	6.010793	1.761795	-0.791363
H	-0.719668	4.164952	-1.262942
H	-0.978610	2.861048	-2.389682
H	-2.292099	3.184612	0.358083
H	-3.040133	3.398762	-1.206291
H	-3.192067	-1.275054	1.122977
H	-2.684728	0.956272	-1.541616
H	-0.307911	2.746186	1.305652
H	1.032482	1.694373	-2.607807
H	2.950297	0.538352	-1.654979
H	-2.055235	-2.098122	-2.138050
H	-0.615819	-0.897158	1.713637
H	0.159179	-3.003959	-2.676695
H	1.591654	-1.813295	1.178261
H	-5.233031	0.210665	-0.179481
H	-5.641451	-0.902827	-1.478606
H	5.118865	-0.736220	0.975006
H	4.190831	-0.859318	-0.508627
H	1.056659	1.708247	4.426483
H	0.700774	3.078395	3.363069
H	-0.266998	1.592907	3.247631
H	-6.462920	-3.208311	1.952765
H	6.610479	2.531973	-1.212692

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	1.732956
O2	C23	1.406392
O2	C10	1.403606
O3	C15	1.344931
O3	C25	1.405748
O4	C11	1.214226
O5	C16	1.354104
O5	C24	1.404542
N6	C11	1.347698
N6	C8	1.442069
N6	H35	1.007278
C7	H31	1.094005
C7	H30	1.095083
C7	C8	1.528671
C7	C9	1.506022
C8	H33	1.093302
C8	H32	1.088088
C9	C13	1.396493
C9	C14	1.381099
C10	C12	1.510988
C10	H34	1.097754
C10	C11	1.538198
C12	C18	1.388617
C12	C19	1.391501
C13	C15	1.382913
C13	H36	1.080946
C14	C17	1.392794
C14	H37	1.082895
C15	C16	1.406951
C16	C17	1.380128
C17	H38	1.081305
C18	H39	1.080442
C18	C20	1.387098
C19	H40	1.082310
C19	C21	1.382857
C20	C22	1.382267
C20	H41	1.081265
C21	H42	1.080967
C21	C22	1.384898
C23	H43	1.097959
C23	C26	1.460924
C23	H44	1.091840
C24	C27	1.460647
C24	H45	1.091173
C24	H46	1.095855
C25	H49	1.094114
C25	H47	1.087753
C25	H48	1.095055
C26	C28	1.199446
C27	C29	1.199294
C28	H50	1.063462
C29	H51	1.063163

Total SCF energy

	Value	Units
Total Energy	-1705.49347655	Eh
Nuclear Repulsion	2987.42333263	Eh
Electronic Energy	-4692.91680918	Eh
One Electron Energy	-8273.10414441	Eh
Two Electron Energy	3580.18733522	Eh
Potential Energy	-3405.00760216	Eh
Kinetic Energy	1699.51412561	Eh
Virial Ratio	2.00351827
Dispersion correction	-0.033457510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.82096	11.76864	-1.05233
y	17.58215	-17.10047	0.48168
z	2.34049	-3.22650	-0.88601
μ [Debye]			3.70477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49347655	Eh
Final Single Point Energy	-1705.52693406
Nuclear Repulsion	2987.42333263	Eh
Dispersion correction	-0.033457510	Eh

Report data

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