mandipropamid_CONF5_gas

Title:	mandipropamid_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398871
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_CONF5_gas
Cl	2.343901	-3.335345	0.859350
O	-3.448838	-0.438266	-0.954725
O	2.073136	0.529945	1.206456
O	-2.245760	1.200148	1.922373
O	3.231656	-0.002734	-1.237084
N	-2.643161	1.927694	-0.191365
C	-1.065935	3.678699	-0.946862
C	-2.205081	3.288641	-0.003690
C	0.088209	2.711186	-0.988292
C	-2.894949	-0.438606	0.337312
C	-2.573388	0.993207	0.770437
C	-1.616370	-1.238194	0.426601
C	0.572190	2.111752	0.172703
C	0.694732	2.402315	-2.195381
C	1.620246	1.201873	0.134882
C	2.245850	0.923039	-1.090218
C	1.775473	1.531883	-2.237649
C	-1.334750	-1.982092	1.563881
C	-0.669928	-1.176555	-0.590611
C	-0.122763	-2.640180	1.702124
C	0.537172	-1.844328	-0.474457
C	0.810220	-2.555729	0.682012
C	-3.973032	-1.675722	-1.370049
C	4.356520	0.000914	-0.376721
C	1.397782	0.674046	2.434503
C	-5.130678	-2.096311	-0.582597
C	4.885636	1.333341	-0.117358
C	-6.076214	-2.442162	0.070070
C	5.317053	2.432703	0.092285
H	-0.716720	4.672533	-0.649109
H	-1.459110	3.799360	-1.960342
H	-1.906003	3.393731	1.037171
H	-3.042368	3.975856	-0.153484
H	-3.618396	-0.824840	1.068068
H	-2.930113	1.633572	-1.110173
H	0.092120	2.324871	1.118209
H	0.336616	2.850819	-3.113971
H	2.258076	1.299973	-3.178337
H	-2.062502	-2.037921	2.363425
H	-0.855917	-0.587163	-1.479626
H	0.095026	-3.206766	2.596864
H	1.274457	-1.784487	-1.261602
H	-4.266741	-1.552310	-2.414088
H	-3.210679	-2.463808	-1.338390
H	4.140527	-0.502221	0.567489
H	5.112944	-0.592025	-0.894885
H	0.336840	0.426591	2.352481
H	1.870015	-0.021682	3.124097
H	1.495831	1.686621	2.837390
H	-6.920666	-2.744029	0.641764
H	5.691701	3.409157	0.282823

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	1.729574
O2	C10	1.405757
O2	C23	1.406617
O3	C25	1.408889
O3	C15	1.343454
O4	C11	1.215369
O5	C24	1.416177
O5	C16	1.360308
N6	H35	1.006507
N6	C11	1.342832
N6	C8	1.441982
C7	C9	1.506601
C7	H31	1.093749
C7	H30	1.094675
C7	C8	1.529501
C8	H33	1.093505
C8	H32	1.088064
C9	C14	1.385762
C9	C13	1.393366
C10	C11	1.530061
C10	C12	1.510655
C10	H34	1.098434
C12	C18	1.387840
C12	C19	1.390781
C13	H36	1.081605
C13	C15	1.388428
C14	H37	1.083148
C14	C17	1.388323
C15	C16	1.403566
C16	C17	1.381500
C17	H38	1.082396
C18	H39	1.082594
C18	C20	1.386039
C19	H40	1.082738
C19	C21	1.384378
C20	C22	1.384997
C20	H41	1.081208
C21	C22	1.384943
C21	H42	1.080170
C23	H44	1.096934
C23	C26	1.461889
C23	H43	1.091564
C24	H45	1.091481
C24	H46	1.091901
C24	C27	1.456913
C25	H49	1.094184
C25	H48	1.087466
C25	H47	1.092501
C26	C28	1.199844
C27	C29	1.199445
C28	H50	1.063512
C29	H51	1.063075

Total SCF energy

	Value	Units
Total Energy	-1705.49450185	Eh
Nuclear Repulsion	3034.59823275	Eh
Electronic Energy	-4740.09273460	Eh
One Electron Energy	-8367.62184370	Eh
Two Electron Energy	3627.52910910	Eh
Potential Energy	-3405.01267006	Eh
Kinetic Energy	1699.51816821	Eh
Virial Ratio	2.00351649
Dispersion correction	-0.035525056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.52110	9.60628	-0.91482
y	16.61290	-16.25748	0.35542
z	-1.30264	0.85326	-0.44938
μ [Debye]			2.74368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49450185	Eh
Final Single Point Energy	-1705.53002691
Nuclear Repulsion	3034.59823275	Eh
Dispersion correction	-0.035525056	Eh

Report data

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