mandipropamid_CONF78_water

Title:	mandipropamid_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398727
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_CONF78_water
Cl	2.666647	-2.832261	0.535851
O	-3.397282	-0.467823	-1.119395
O	1.962402	0.985123	1.792054
O	-2.559742	0.999360	1.970309
O	3.278022	0.564174	-0.368840
N	-2.885908	1.889306	-0.090732
C	-1.380137	3.779524	-0.574383
C	-2.564151	3.261428	0.236092
C	-0.154154	2.905361	-0.540018
C	-2.882485	-0.529986	0.185938
C	-2.773256	0.877728	0.766669
C	-1.501167	-1.147112	0.248011
C	0.327912	2.373019	0.661467
C	0.532141	2.621326	-1.706625
C	1.459697	1.577816	0.687653
C	2.168050	1.330848	-0.503180
C	1.693575	1.849060	-1.691973
C	-0.620334	-1.035674	-0.821600
C	-1.075799	-1.779605	1.410965
C	0.659955	-1.561911	-0.741350
C	0.209156	-2.289521	1.514011
C	1.067019	-2.176661	0.431054
C	-3.791396	-1.710851	-1.662868
C	3.962698	0.201621	-1.551458
C	1.226240	1.086559	2.996315
C	-4.979455	-2.251625	-1.005970
C	5.094245	-0.633717	-1.180740
C	-5.957608	-2.694155	-0.466713
C	6.044494	-1.314709	-0.909187
H	-1.144468	4.779059	-0.197646
H	-1.686582	3.913733	-1.614188
H	-2.364590	3.325075	1.302735
H	-3.429599	3.897013	0.043193
H	-3.558113	-1.087266	0.848421
H	-3.030520	1.670389	-1.065578
H	-0.198527	2.584155	1.583173
H	0.173117	3.008029	-2.652270
H	2.203006	1.659332	-2.627148
H	-0.921435	-0.539241	-1.735091
H	-1.752089	-1.885064	2.249770
H	1.331181	-1.486168	-1.585989
H	0.529098	-2.775604	2.425570
H	-4.003570	-1.534648	-2.718382
H	-2.982526	-2.448159	-1.617695
H	3.307864	-0.351317	-2.233815
H	4.323512	1.084981	-2.089700
H	1.748837	0.476768	3.729563
H	1.183009	2.115123	3.363294
H	0.206954	0.707744	2.885787
H	-6.827210	-3.087817	0.010414
H	6.892108	-1.913599	-0.662285

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	1.731936
O2	C10	1.404555
O2	C23	1.412730
O3	C25	1.415086
O3	C15	1.350444
O4	C11	1.228467
O5	C16	1.355682
O5	C24	1.413793
N6	H35	1.009536
N6	C8	1.446741
N6	C11	1.330833
C7	C9	1.506113
C7	H31	1.092298
C7	H30	1.093865
C7	C8	1.525511
C8	H33	1.090953
C8	H32	1.087016
C9	C13	1.399765
C9	C14	1.382985
C10	C11	1.526708
C10	H34	1.098143
C10	C12	1.514179
C12	C19	1.390485
C12	C18	1.390091
C13	C15	1.383463
C13	H36	1.082247
C14	H37	1.082904
C14	C17	1.394826
C15	C16	1.407423
C16	C17	1.380905
C17	H38	1.081697
C18	H39	1.082392
C18	C20	1.386544
C19	H40	1.082628
C19	C21	1.386269
C20	H41	1.081525
C20	C22	1.384973
C21	C22	1.386168
C21	H42	1.081471
C23	H44	1.095415
C23	H43	1.090951
C23	C26	1.461313
C24	C27	1.454517
C24	H45	1.095518
C24	H46	1.095544
C25	H48	1.092926
C25	H49	1.093006
C25	H47	1.087477
C26	C28	1.201422
C27	C29	1.200193
C28	H50	1.067159
C29	H51	1.066808

Solvation input


CPCM Dielectric	-0.05938512Eh
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	-1705.51974569	Eh
Nuclear Repulsion	3023.68784612	Eh
Electronic Energy	-4729.20759180	Eh
One Electron Energy	-8347.56515214	Eh
Two Electron Energy	3618.35756034	Eh
Potential Energy	-3404.95478788	Eh
Kinetic Energy	1699.43504219	Eh
Virial Ratio	2.00358043
Dispersion correction	-0.034689269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.69272	11.26174	-1.43098
y	14.99727	-14.43392	0.56335
z	-2.94861	0.62800	-2.32061
μ [Debye]			7.07621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51974569	Eh
Final Single Point Energy	-1705.55443495
CPCM Dielectric	-0.05938512	Eh
Nuclear Repulsion	3023.68784612	Eh
Dispersion correction	-0.034689269	Eh

Report data

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