mandipropamid_CONF18_gas

Title:	mandipropamid_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398897
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_CONF18_gas
Cl	2.930450	-2.661111	0.892248
O	-3.102858	-0.915606	-1.284120
O	1.717129	0.991682	2.108775
O	-2.793302	0.963355	1.711381
O	3.414852	0.554921	0.235642
N	-2.709541	1.619101	-0.463447
C	-1.243700	3.551091	-0.908168
C	-2.511895	3.029463	-0.233449
C	-0.007492	2.736365	-0.632594
C	-2.709700	-0.756921	0.056898
C	-2.754212	0.704909	0.525702
C	-1.297013	-1.254639	0.230491
C	0.261332	2.248703	0.649148
C	0.893699	2.466230	-1.643071
C	1.400434	1.510203	0.913597
C	2.323198	1.266333	-0.122879
C	2.058341	1.743005	-1.390998
C	-0.369776	-1.205294	-0.802062
C	-0.892748	-1.726893	1.473604
C	0.933213	-1.633586	-0.603666
C	0.407536	-2.151524	1.685651
C	1.315122	-2.106144	0.640371
C	-4.493681	-0.875434	-1.493424
C	4.501093	0.489915	-0.644346
C	0.800867	1.146371	3.163579
C	-5.197692	-2.005297	-0.890412
C	4.319798	-0.433670	-1.764587
C	-5.779895	-2.925323	-0.387057
C	4.220064	-1.189347	-2.691179
H	-1.098624	4.587560	-0.587151
H	-1.400680	3.600176	-1.989901
H	-2.478042	3.184596	0.843303
H	-3.372309	3.596746	-0.599343
H	-3.367786	-1.322056	0.728994
H	-2.570812	1.273272	-1.399334
H	-0.442462	2.441759	1.447573
H	0.705945	2.822973	-2.648498
H	2.733644	1.542579	-2.211769
H	-0.649082	-0.834741	-1.778499
H	-1.601376	-1.763416	2.291378
H	1.650586	-1.588542	-1.410811
H	0.712515	-2.518936	2.655606
H	-4.935232	0.058533	-1.121315
H	-4.642250	-0.890063	-2.575032
H	4.760219	1.483141	-1.033024
H	5.346456	0.147973	-0.044987
H	1.214523	0.603675	4.010563
H	0.678110	2.196294	3.450327
H	-0.182468	0.733507	2.922433
H	-6.294975	-3.743999	0.055145
H	4.122822	-1.864927	-3.506367

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	1.726475
O2	C10	1.406444
O2	C23	1.407057
O3	C25	1.405730
O3	C15	1.340750
O4	C11	1.214149
O5	C24	1.399473
O5	C16	1.351426
N6	C8	1.442596
N6	C11	1.347649
N6	H35	1.007337
C7	H31	1.094166
C7	H30	1.094699
C7	C8	1.528287
C7	C9	1.505965
C8	H32	1.088397
C8	H33	1.093618
C9	C14	1.380645
C9	C13	1.397477
C10	C11	1.535808
C10	H34	1.097346
C10	C12	1.507827
C12	C19	1.389886
C12	C18	1.388657
C13	C15	1.383065
C13	H36	1.081702
C14	C17	1.393910
C14	H37	1.083236
C15	C16	1.408988
C16	C17	1.380395
C17	H38	1.081605
C18	H39	1.081088
C18	C20	1.385848
C19	H40	1.082701
C19	C21	1.384202
C20	H41	1.080803
C20	C22	1.384483
C21	C22	1.385057
C21	H42	1.081118
C23	H44	1.091862
C23	C26	1.461453
C23	H43	1.098056
C24	H46	1.091235
C24	C27	1.463153
C24	H45	1.097595
C25	H49	1.093415
C25	H47	1.087664
C25	H48	1.095277
C26	C28	1.199489
C27	C29	1.199820
C28	H50	1.063523
C29	H51	1.063201

Total SCF energy

	Value	Units
Total Energy	-1705.49154835	Eh
Nuclear Repulsion	3053.00471205	Eh
Electronic Energy	-4758.49626040	Eh
One Electron Energy	-8404.66290354	Eh
Two Electron Energy	3646.16664315	Eh
Potential Energy	-3405.02099391	Eh
Kinetic Energy	1699.52944556	Eh
Virial Ratio	2.00350809
Dispersion correction	-0.035797316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.22377	13.55485	-0.66892
y	16.53487	-15.86344	0.67142
z	-3.90412	2.82229	-1.08183
μ [Debye]			3.65579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49154835	Eh
Final Single Point Energy	-1705.52734566
Nuclear Repulsion	3053.00471205	Eh
Dispersion correction	-0.035797316	Eh

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