mandipropamid_CONF54_gas

Title:	mandipropamid_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398868
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_CONF54_gas
Cl	2.477212	-3.027835	2.713149
O	-2.524648	-0.550033	-1.011272
O	2.119465	1.097173	1.341645
O	-2.428346	1.040344	2.131761
O	3.007247	0.541502	-1.008499
N	-2.746328	1.827080	0.027484
C	-1.509713	3.905639	-0.482994
C	-2.603334	3.225999	0.350590
C	-0.271340	3.066705	-0.642885
C	-2.492111	-0.574556	0.390547
C	-2.546887	0.859387	0.937121
C	-1.258605	-1.251909	0.937915
C	0.376174	2.523955	0.470278
C	0.213114	2.766138	-1.899705
C	1.471447	1.689359	0.329250
C	1.950278	1.389974	-0.961982
C	1.321111	1.937217	-2.061303
C	-0.068639	-1.245736	0.220937
C	-1.285665	-1.831559	2.200030
C	1.081066	-1.805602	0.755871
C	-0.142837	-2.387655	2.749026
C	1.036697	-2.364756	2.020870
C	-2.777664	-1.801146	-1.600737
C	3.359889	-0.019192	-2.245600
C	1.519921	1.109603	2.615838
C	-2.577436	-1.697612	-3.038340
C	2.322334	-0.896270	-2.786592
C	-2.412043	-1.637087	-4.224424
C	1.454448	-1.611571	-3.204823
H	-1.276941	4.866113	-0.013907
H	-1.900662	4.146571	-1.475003
H	-2.377099	3.290368	1.413138
H	-3.551101	3.750689	0.203020
H	-3.386051	-1.081955	0.788666
H	-2.753338	1.554594	-0.942392
H	-0.007993	2.737005	1.459762
H	-0.276888	3.163271	-2.779952
H	1.649789	1.707699	-3.065444
H	-0.019820	-0.791862	-0.760711
H	-2.203745	-1.836762	2.773113
H	2.005711	-1.780609	0.198538
H	-0.167089	-2.829507	3.735516
H	-2.107825	-2.573400	-1.202156
H	-3.805144	-2.131450	-1.393999
H	3.619793	0.749169	-2.984336
H	4.267433	-0.595125	-2.059045
H	1.535292	2.107444	3.066444
H	0.486768	0.750834	2.588828
H	2.108800	0.438341	3.236696
H	-2.274491	-1.569846	-5.276846
H	0.669100	-2.230674	-3.569215

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	1.730320
O2	C10	1.402411
O2	C23	1.405976
O3	C25	1.408253
O3	C15	1.339983
O4	C11	1.214068
O5	C16	1.356190
O5	C24	1.403265
N6	C11	1.342999
N6	C8	1.442851
N6	H35	1.007451
C7	H30	1.093954
C7	H31	1.093147
C7	C9	1.504308
C7	C8	1.533877
C8	H33	1.093316
C8	H32	1.088271
C9	C13	1.397492
C9	C14	1.380084
C10	H34	1.102307
C10	C12	1.509952
C10	C11	1.535557
C12	C19	1.389122
C12	C18	1.389286
C13	H36	1.082614
C13	C15	1.384219
C14	C17	1.393155
C14	H37	1.082890
C15	C16	1.409323
C16	C17	1.379794
C17	H38	1.081206
C18	C20	1.386155
C18	H39	1.082598
C19	C21	1.384448
C19	H40	1.082276
C20	H41	1.079913
C20	C22	1.383779
C21	C22	1.386375
C21	H42	1.081196
C23	C26	1.455168
C23	H44	1.098889
C23	H43	1.097236
C24	C27	1.462347
C24	H46	1.090934
C24	H45	1.097114
C25	H47	1.094974
C25	H48	1.094006
C25	H49	1.087583
C26	C28	1.199089
C27	C29	1.199916
C28	H50	1.063501
C29	H51	1.064350

Total SCF energy

	Value	Units
Total Energy	-1705.49282687	Eh
Nuclear Repulsion	3064.33992004	Eh
Electronic Energy	-4769.83274692	Eh
One Electron Energy	-8426.91794611	Eh
Two Electron Energy	3657.08519920	Eh
Potential Energy	-3405.01695154	Eh
Kinetic Energy	1699.52412467	Eh
Virial Ratio	2.00351198
Dispersion correction	-0.036096718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.31933	11.45748	-0.86185
y	15.00416	-14.84889	0.15527
z	-9.47241	8.12020	-1.35222
μ [Debye]			4.09489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49282687	Eh
Final Single Point Energy	-1705.52892359
Nuclear Repulsion	3064.33992004	Eh
Dispersion correction	-0.036096718	Eh

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