mandipropamid_CONF116_water

Title:	mandipropamid_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398774
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_CONF116_water
Cl	3.076521	-2.611404	1.332460
O	-2.988232	-1.719038	-1.170960
O	2.071828	0.940152	2.072859
O	-3.051980	0.880638	1.217614
O	3.510872	0.843125	-0.045576
N	-2.542303	0.986042	-0.985417
C	-1.622626	3.215010	-0.277380
C	-2.613701	2.424167	-1.137555
C	-0.244968	2.614866	-0.255816
C	-2.634655	-1.188262	0.085323
C	-2.783320	0.337228	0.149254
C	-1.196901	-1.537516	0.382224
C	0.255048	2.061477	0.924749
C	0.541635	2.567731	-1.394484
C	1.512304	1.481262	0.970221
C	2.296239	1.433879	-0.195406
C	1.804156	1.979183	-1.367891
C	-0.226191	-1.520680	-0.615714
C	-0.820996	-1.857362	1.680982
C	1.089366	-1.846892	-0.327676
C	0.493746	-2.178572	1.985378
C	1.437814	-2.177556	0.972547
C	-4.360513	-2.026572	-1.307668
C	4.401905	0.823650	-1.139915
C	1.348632	1.001900	3.287179
C	-5.237184	-0.859619	-1.220736
C	4.010707	-0.136266	-2.168815
C	-5.959674	0.096468	-1.131438
C	3.700796	-0.935104	-3.010746
H	-1.997865	3.306941	0.741113
H	-1.590175	4.228634	-0.684135
H	-3.629243	2.774686	-0.934486
H	-2.419749	2.621818	-2.190011
H	-3.269974	-1.601688	0.877941
H	-2.370574	0.439755	-1.814434
H	-0.358781	2.098715	1.815563
H	0.182125	2.991829	-2.324156
H	2.385642	1.963901	-2.279978
H	-0.479187	-1.261797	-1.635668
H	-1.562405	-1.873549	2.470112
H	1.832090	-1.841871	-1.114038
H	0.770216	-2.431720	2.999766
H	-4.475679	-2.501079	-2.283194
H	-4.667740	-2.757653	-0.551322
H	4.522635	1.818958	-1.579831
H	5.370516	0.536830	-0.729291
H	0.385972	0.489113	3.222018
H	1.959062	0.501042	4.035048
H	1.178420	2.033686	3.605796
H	-6.602272	0.944906	-1.054160
H	3.424306	-1.640890	-3.761677

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	1.732952
O2	C23	1.412948
O2	C10	1.408896
O3	C25	1.414708
O3	C15	1.349695
O4	C11	1.228359
O5	C24	1.411346
O5	C16	1.358960
N6	C11	1.329108
N6	H35	1.007566
N6	C8	1.447911
C7	H31	1.092674
C7	C9	1.502857
C7	H30	1.089304
C7	C8	1.532176
C8	H32	1.093355
C8	H33	1.088277
C9	C14	1.384749
C9	C13	1.396420
C10	C11	1.534050
C10	H34	1.096720
C10	C12	1.509061
C12	C18	1.392279
C12	C19	1.389381
C13	C15	1.385428
C13	H36	1.082461
C14	H37	1.083234
C14	C17	1.393218
C15	C16	1.405520
C16	C17	1.383555
C17	H38	1.081787
C18	C20	1.385666
C18	H39	1.082282
C19	H40	1.082901
C19	C21	1.387220
C20	C22	1.386122
C20	H41	1.081679
C21	C22	1.384591
C21	H42	1.081435
C23	H44	1.095868
C23	C26	1.462152
C23	H43	1.090904
C24	H45	1.094870
C24	H46	1.090452
C24	C27	1.460517
C25	H49	1.093193
C25	H48	1.087562
C25	H47	1.092662
C26	C28	1.201694
C27	C29	1.201264
C28	H50	1.067123
C29	H51	1.066995

Solvation input


CPCM Dielectric	-0.05985758Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.51707214	Eh
Nuclear Repulsion	3040.03841631	Eh
Electronic Energy	-4745.55548846	Eh
One Electron Energy	-8381.13845009	Eh
Two Electron Energy	3635.58296163	Eh
Potential Energy	-3404.94876642	Eh
Kinetic Energy	1699.43169428	Eh
Virial Ratio	2.00358083
Dispersion correction	-0.035311534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.71074	13.58875	-1.12199
y	14.04342	-13.78970	0.25372
z	-4.83063	2.90712	-1.92351
μ [Debye]			5.69675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51707214	Eh
Final Single Point Energy	-1705.55238368
CPCM Dielectric	-0.05985758	Eh
Nuclear Repulsion	3040.03841631	Eh
Dispersion correction	-0.035311534	Eh

Report data

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