mandipropamid_CONF79_water

Title:	mandipropamid_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398726
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_CONF79_water
Cl	3.053728	-2.605078	-0.098886
O	-3.397400	-1.322272	-1.073789
O	1.790144	1.058654	1.974045
O	-2.717676	0.562160	1.854521
O	3.368602	0.727143	-0.019333
N	-2.947847	1.251348	-0.296113
C	-1.630654	3.254912	-0.863027
C	-2.800407	2.672807	-0.076193
C	-0.312776	2.553415	-0.661954
C	-2.773594	-1.125597	0.170654
C	-2.836722	0.326998	0.654443
C	-1.308860	-1.489810	0.077011
C	0.108567	2.145296	0.608448
C	0.522245	2.314480	-1.738432
C	1.326727	1.514681	0.790074
C	2.182041	1.314273	-0.309908
C	1.768050	1.710484	-1.567110
C	-0.614201	-1.424195	-1.125858
C	-0.625666	-1.860120	1.231080
C	0.731333	-1.757892	-1.182726
C	0.721633	-2.182941	1.190723
C	1.386044	-2.143097	-0.024433
C	-4.735722	-1.768267	-0.995222
C	4.254857	0.485363	-1.093829
C	0.946246	1.164790	3.104787
C	-5.636804	-0.805735	-0.364021
C	5.457584	-0.128716	-0.553379
C	-6.371944	-0.018108	0.168228
C	6.465064	-0.626085	-0.131133
H	-1.545232	4.308781	-0.581777
H	-1.873581	3.247425	-1.928182
H	-2.679739	2.845949	0.990692
H	-3.716020	3.188155	-0.372706
H	-3.239725	-1.744575	0.946510
H	-3.049271	0.937682	-1.250526
H	-0.529375	2.326660	1.462990
H	0.215499	2.605223	-2.735573
H	2.392915	1.553329	-2.436136
H	-1.108334	-1.123239	-2.039692
H	-1.149395	-1.914187	2.177019
H	1.258448	-1.718064	-2.126350
H	1.236199	-2.479989	2.094245
H	-5.059994	-1.958701	-2.019263
H	-4.793891	-2.719017	-0.453507
H	3.805333	-0.177325	-1.841391
H	4.522143	1.418353	-1.603139
H	0.744092	2.206388	3.367293
H	-0.004828	0.647055	2.955894
H	1.475839	0.694053	3.929827
H	-7.031130	0.688615	0.621903
H	7.357775	-1.070925	0.248368

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	1.732091
O2	C23	1.412866
O2	C10	1.405864
O3	C25	1.414923
O3	C15	1.350742
O4	C11	1.228682
O5	C16	1.355390
O5	C24	1.413664
N6	C8	1.445908
N6	H35	1.009741
N6	C11	1.330537
C7	C9	1.506430
C7	C8	1.525213
C7	H31	1.092531
C7	H30	1.094092
C8	H32	1.087558
C8	H33	1.091719
C9	C14	1.383168
C9	C13	1.399290
C10	C12	1.512239
C10	H34	1.096524
C10	C11	1.532341
C12	C19	1.391315
C12	C18	1.390594
C13	C15	1.383682
C13	H36	1.081714
C14	H37	1.083012
C14	C17	1.395060
C15	C16	1.407724
C16	C17	1.381640
C17	H38	1.081832
C18	H39	1.081589
C18	C20	1.387461
C19	H40	1.082597
C19	C21	1.386022
C20	H41	1.081602
C20	C22	1.385161
C21	H42	1.081373
C21	C22	1.385508
C23	C26	1.461790
C23	H43	1.090907
C23	H44	1.095794
C24	C27	1.454555
C24	H45	1.095480
C24	H46	1.096042
C25	H49	1.087545
C25	H47	1.093024
C25	H48	1.093051
C26	C28	1.201697
C27	C29	1.200285
C28	H50	1.067616
C29	H51	1.067163

Solvation input


CPCM Dielectric	-0.05997700Eh
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	-1705.51823340	Eh
Nuclear Repulsion	3027.76802338	Eh
Electronic Energy	-4733.28625678	Eh
One Electron Energy	-8356.19837723	Eh
Two Electron Energy	3622.91212045	Eh
Potential Energy	-3404.93948805	Eh
Kinetic Energy	1699.42125465	Eh
Virial Ratio	2.00358768
Dispersion correction	-0.034889606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.80307	13.88702	-1.91605
y	14.41189	-13.88515	0.52674
z	-0.53483	-1.47889	-2.01372
μ [Debye]			7.19099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5182334	Eh
Final Single Point Energy	-1705.553123
CPCM Dielectric	-0.059977	Eh
Nuclear Repulsion	3027.76802338	Eh
Dispersion correction	-0.034889606	Eh

Report data

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