mandipropamid_CONF289_gas

Title:	mandipropamid_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398881
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_CONF289_gas
Cl	2.707024	-2.274508	2.733136
O	-2.685023	-1.311213	-1.000161
O	2.730823	1.001326	1.460450
O	-3.286496	1.003583	1.614422
O	3.361166	0.613512	-1.000540
N	-2.644804	1.336919	-0.535299
C	-1.424418	3.356395	0.257064
C	-2.634028	2.779818	-0.485630
C	-0.131671	2.687722	-0.125544
C	-2.643814	-0.925522	0.347381
C	-2.899204	0.578236	0.546481
C	-1.289550	-1.266032	0.918802
C	0.700454	2.173569	0.868019
C	0.240989	2.521003	-1.447545
C	1.875914	1.508187	0.559882
C	2.218912	1.311569	-0.789152
C	1.401428	1.826426	-1.777822
C	-0.164747	-1.395043	0.113056
C	-1.156374	-1.423763	2.293193
C	1.069867	-1.698282	0.665835
C	0.070515	-1.730336	2.856892
C	1.176621	-1.874362	2.034280
C	-3.990844	-1.406107	-1.515951
C	3.658159	0.186861	-2.301699
C	2.476268	1.230072	2.822754
C	-3.921533	-1.678729	-2.943391
C	2.718185	-0.814346	-2.805582
C	-3.895325	-1.897518	-4.121663
C	1.955579	-1.647003	-3.211552
H	-1.586291	3.245720	1.329905
H	-1.381121	4.431897	0.059947
H	-3.552858	3.129466	-0.014437
H	-2.655425	3.134797	-1.516484
H	-3.414816	-1.448009	0.931716
H	-2.176464	0.893588	-1.308733
H	0.398343	2.288557	1.900685
H	-0.368777	2.922536	-2.248388
H	1.640409	1.689952	-2.823733
H	-0.229813	-1.261692	-0.958054
H	-2.019979	-1.306551	2.935368
H	1.940315	-1.789502	0.031180
H	0.163152	-1.867519	3.925579
H	-4.548931	-2.210056	-1.017120
H	-4.558692	-0.479524	-1.358510
H	3.719332	1.026661	-3.005291
H	4.656436	-0.250360	-2.247071
H	3.291193	0.764241	3.370432
H	2.453280	2.298782	3.059865
H	1.535311	0.776860	3.148999
H	-3.868497	-2.094030	-5.166373
H	1.277401	-2.381609	-3.574783

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	1.729350
O2	C10	1.402257
O2	C23	1.407200
O3	C25	1.404633
O3	C15	1.341194
O4	C11	1.213018
O5	C24	1.401160
O5	C16	1.355254
N6	C8	1.443794
N6	H35	1.007018
N6	C11	1.345573
C7	C9	1.504894
C7	H30	1.090614
C7	H31	1.094273
C7	C8	1.532055
C8	H32	1.090195
C8	H33	1.090471
C9	C13	1.394257
C9	C14	1.383603
C10	C11	1.538230
C10	C12	1.508807
C10	H34	1.099493
C12	C18	1.389623
C12	C19	1.389808
C13	H36	1.082078
C13	C15	1.385420
C14	C17	1.392171
C14	H37	1.083694
C15	C16	1.405773
C16	C17	1.382326
C17	H38	1.081511
C18	H39	1.081338
C18	C20	1.386286
C19	H40	1.082562
C19	C21	1.384558
C20	H41	1.081105
C20	C22	1.383851
C21	H42	1.081431
C21	C22	1.385967
C23	C26	1.454892
C23	H43	1.098466
C23	H44	1.098087
C24	H46	1.091194
C24	C27	1.462828
C24	H45	1.097291
C25	H47	1.086762
C25	H48	1.094939
C25	H49	1.094183
C26	C28	1.198699
C27	C29	1.199874
C28	H50	1.063370
C29	H51	1.063724

Total SCF energy

	Value	Units
Total Energy	-1705.49164796	Eh
Nuclear Repulsion	3028.86751965	Eh
Electronic Energy	-4734.35916761	Eh
One Electron Energy	-8355.80364735	Eh
Two Electron Energy	3621.44447975	Eh
Potential Energy	-3405.01325196	Eh
Kinetic Energy	1699.52160400	Eh
Virial Ratio	2.00351278
Dispersion correction	-0.034489248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.18832	11.80940	-0.37893
y	13.90689	-13.56578	0.34111
z	-8.62594	7.43496	-1.19098
μ [Debye]			3.29296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49164796	Eh
Final Single Point Energy	-1705.52613721
Nuclear Repulsion	3028.86751965	Eh
Dispersion correction	-0.034489248	Eh

Report data

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