mandipropamid_CONF89_gas

Title:	mandipropamid_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398861
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_CONF89_gas
Cl	2.476202	-3.601066	0.617876
O	-3.289246	-0.428786	-0.531298
O	1.712873	0.572476	-2.755462
O	-1.811778	1.192568	2.233119
O	3.088641	0.204293	-0.612304
N	-2.678502	1.968367	0.280460
C	-1.254679	3.824450	-0.517706
C	-2.335917	3.356178	0.461836
C	-0.055012	2.917228	-0.524988
C	-2.634417	-0.430388	0.715125
C	-2.327638	1.005724	1.153057
C	-1.351771	-1.227743	0.686346
C	0.285396	2.207443	-1.677277
C	0.701020	2.721584	0.614507
C	1.346622	1.317084	-1.690394
C	2.097119	1.118269	-0.519772
C	1.766702	1.829559	0.619309
C	-0.542370	-1.229217	-0.443330
C	-0.950126	-1.949767	1.801541
C	0.638612	-1.952867	-0.473411
C	0.229618	-2.676186	1.790973
C	1.011008	-2.677008	0.646830
C	-3.864410	-1.659380	-0.895880
C	3.740665	-0.196434	0.565878
C	1.042609	0.776621	-3.968814
C	-4.978189	-2.046823	-0.031736
C	4.705771	0.784890	1.056902
C	-5.885668	-2.371192	0.682895
C	5.508781	1.573436	1.471807
H	-0.971001	4.846330	-0.249613
H	-1.675564	3.885204	-1.525438
H	-1.998321	3.477153	1.489404
H	-3.230162	3.974813	0.347947
H	-3.294336	-0.841747	1.492013
H	-3.090733	1.679850	-0.590465
H	-0.307468	2.358605	-2.570766
H	0.460113	3.246276	1.529739
H	2.333032	1.710132	1.532090
H	-0.827854	-0.657029	-1.315902
H	-1.562689	-1.947340	2.693819
H	1.267210	-1.936668	-1.352293
H	0.534356	-3.241720	2.660634
H	-4.220586	-1.542939	-1.921195
H	-3.118518	-2.463715	-0.902613
H	3.019874	-0.438526	1.356369
H	4.259881	-1.122667	0.317616
H	1.511186	0.118392	-4.697176
H	-0.021543	0.522266	-3.907083
H	1.130506	1.808629	-4.323600
H	-6.697043	-2.650485	1.311101
H	6.217066	2.279737	1.832318

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	1.732488
O2	C10	1.407968
O2	C23	1.406448
O3	C15	1.350167
O3	C25	1.401125
O4	C11	1.211427
O5	C24	1.404931
O5	C16	1.351677
N6	C11	1.345813
N6	C8	1.440931
N6	H35	1.005826
C7	C9	1.504096
C7	H30	1.093886
C7	H31	1.093782
C7	C8	1.532272
C8	H33	1.093322
C8	H32	1.088348
C9	C13	1.395508
C9	C14	1.381416
C10	C11	1.532421
C10	H34	1.099211
C10	C12	1.510558
C12	C19	1.387911
C12	C18	1.389712
C13	C15	1.385320
C13	H36	1.082894
C14	C17	1.389752
C14	H37	1.082122
C15	C16	1.404681
C16	C17	1.382973
C17	H38	1.080815
C18	H39	1.081796
C18	C20	1.385385
C19	H40	1.082312
C19	C21	1.385493
C20	H41	1.080662
C20	C22	1.384918
C21	C22	1.385509
C21	H42	1.081205
C23	H44	1.096975
C23	H43	1.091646
C23	C26	1.461971
C24	H45	1.096825
C24	H46	1.090471
C24	C27	1.461346
C25	H49	1.094824
C25	H47	1.087815
C25	H48	1.095868
C26	C28	1.199763
C27	C29	1.199490
C28	H50	1.063474
C29	H51	1.063248

Total SCF energy

	Value	Units
Total Energy	-1705.49375024	Eh
Nuclear Repulsion	2998.60582185	Eh
Electronic Energy	-4704.09957209	Eh
One Electron Energy	-8295.49511732	Eh
Two Electron Energy	3591.39554522	Eh
Potential Energy	-3405.01520171	Eh
Kinetic Energy	1699.52145147	Eh
Virial Ratio	2.00351411
Dispersion correction	-0.033168505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.88645	11.66955	-1.21690
y	17.21978	-16.96003	0.25975
z	-7.72544	6.73432	-0.99111
μ [Debye]			4.04348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.49375024	Eh
Final Single Point Energy	-1705.52691875
Nuclear Repulsion	2998.60582185	Eh
Dispersion correction	-0.033168505	Eh

Report data

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