mandipropamid_CONF355_gas

Title:	mandipropamid_CONF355_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398877
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_CONF355_gas
Cl	1.988509	-3.332328	2.002081
O	-3.149046	-0.636956	-1.267696
O	2.212202	0.607324	1.448620
O	-2.782811	1.522807	1.486442
O	3.326011	0.644257	-0.871306
N	-2.617858	1.859505	-0.746241
C	-1.262195	3.807013	0.070606
C	-2.480307	3.297341	-0.709050
C	-0.012586	3.023372	-0.211231
C	-2.904861	-0.404432	0.101117
C	-2.765196	1.099506	0.348787
C	-1.673734	-1.131198	0.584649
C	0.516839	2.192180	0.776423
C	0.613373	3.070850	-1.442105
C	1.646632	1.425517	0.549262
C	2.258243	1.461261	-0.717977
C	1.739804	2.291246	-1.696776
C	-1.721700	-1.919077	1.725260
C	-0.478257	-1.041883	-0.123425
C	-0.599338	-2.604943	2.165063
C	0.648268	-1.729425	0.295674
C	0.578205	-2.504035	1.444051
C	-3.447698	-1.970005	-1.598974
C	3.960761	0.636255	-2.122945
C	1.602839	0.482314	2.709814
C	-4.672239	-2.455831	-0.964842
C	5.021878	-0.358502	-2.102424
C	-5.671044	-2.854890	-0.433076
C	5.897135	-1.176367	-2.126604
H	-1.480497	3.779854	1.136745
H	-1.122389	4.859333	-0.192149
H	-3.383742	3.753330	-0.295339
H	-2.410873	3.621954	-1.747527
H	-3.766041	-0.724373	0.702760
H	-2.642258	1.401108	-1.639651
H	0.009448	2.144106	1.730501
H	0.236762	3.719731	-2.223988
H	2.201578	2.353467	-2.673016
H	-2.646584	-2.002898	2.281925
H	-0.413910	-0.423781	-1.010447
H	-0.641928	-3.213636	3.057611
H	1.580038	-1.642521	-0.245393
H	-3.561973	-1.998634	-2.684123
H	-2.620959	-2.643124	-1.341333
H	3.255180	0.389503	-2.927741
H	4.385997	1.620291	-2.360294
H	2.173120	-0.268894	3.251003
H	1.630586	1.422016	3.270754
H	0.563753	0.147382	2.637158
H	-6.559140	-3.209432	0.032223
H	6.672714	-1.903688	-2.131820

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	1.728127
O2	C10	1.409731
O2	C23	1.405688
O3	C25	1.406258
O3	C15	1.340953
O4	C11	1.213982
O5	C24	1.403414
O5	C16	1.353194
N6	C8	1.444879
N6	H35	1.004442
N6	C11	1.341042
C7	H31	1.093601
C7	H30	1.088598
C7	C8	1.533436
C7	C9	1.501682
C8	H33	1.090243
C8	H32	1.093288
C9	C13	1.395217
C9	C14	1.381713
C10	H34	1.098166
C10	C11	1.530580
C10	C12	1.509194
C12	C18	1.387100
C12	C19	1.392304
C13	C15	1.384127
C13	H36	1.081675
C14	H37	1.083616
C14	C17	1.393372
C15	C16	1.407565
C16	C17	1.384089
C17	H38	1.081735
C18	H39	1.082734
C18	C20	1.386916
C19	H40	1.083051
C19	C21	1.384708
C20	H41	1.081186
C20	C22	1.384431
C21	C22	1.386975
C21	H42	1.080972
C23	H44	1.096798
C23	C26	1.462071
C23	H43	1.091525
C24	H46	1.097947
C24	C27	1.454624
C24	H45	1.098375
C25	H49	1.094147
C25	H47	1.087391
C25	H48	1.094744
C26	C28	1.199848
C27	C29	1.198150
C28	H50	1.063446
C29	H51	1.063271

Total SCF energy

	Value	Units
Total Energy	-1705.49340925	Eh
Nuclear Repulsion	2975.53845838	Eh
Electronic Energy	-4681.03186763	Eh
One Electron Energy	-8249.16435315	Eh
Two Electron Energy	3568.13248552	Eh
Potential Energy	-3405.02341309	Eh
Kinetic Energy	1699.53000384	Eh
Virial Ratio	2.00350886
Dispersion correction	-0.033165018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.78213	9.16636	-0.61577
y	15.70778	-15.67927	0.02851
z	-7.16328	5.92956	-1.23372
μ [Debye]			3.50551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49340925	Eh
Final Single Point Energy	-1705.52657427
Nuclear Repulsion	2975.53845838	Eh
Dispersion correction	-0.033165018	Eh

Report data

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