mandipropamid_CONF51_octanol

Title:	mandipropamid_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398799
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_CONF51_octanol
Cl	3.095564	-2.865314	-1.225011
O	-3.366042	-1.497122	-0.464754
O	2.450459	0.530658	-1.888016
O	-2.016833	0.736756	1.907749
O	3.401012	0.940997	0.457522
N	-2.727352	1.135428	-0.210027
C	-1.590712	3.208142	-0.944243
C	-2.733009	2.577931	-0.146296
C	-0.243307	2.665142	-0.555076
C	-2.417639	-1.162102	0.513780
C	-2.383121	0.344389	0.808131
C	-1.040984	-1.596411	0.054998
C	0.471261	1.855625	-1.440860
C	0.296679	2.913595	0.695161
C	1.693165	1.303882	-1.087740
C	2.213794	1.542708	0.196493
C	1.514643	2.354387	1.071952
C	0.030975	-1.526649	0.942123
C	-0.811651	-2.060542	-1.235117
C	1.303560	-1.912341	0.555458
C	0.458884	-2.454896	-1.632650
C	1.508345	-2.374524	-0.734783
C	-4.647873	-1.813620	0.031153
C	3.983523	1.107261	1.730225
C	2.009595	0.297111	-3.207536
C	-5.323268	-0.692996	0.684223
C	3.266953	0.381725	2.777327
C	-5.872203	0.223921	1.233169
C	2.686561	-0.221311	3.639060
H	-1.633627	4.288914	-0.784496
H	-1.760640	3.045861	-2.011166
H	-2.673000	2.876410	0.898791
H	-3.688600	2.944578	-0.526455
H	-2.642884	-1.661033	1.465590
H	-3.036780	0.702163	-1.066564
H	0.053264	1.666363	-2.421688
H	-0.229038	3.542668	1.403161
H	1.894783	2.566436	2.062293
H	-0.118705	-1.175408	1.955258
H	-1.618241	-2.132973	-1.951238
H	2.122161	-1.857358	1.260025
H	0.619305	-2.821629	-2.637712
H	-5.236663	-2.146311	-0.825546
H	-4.594616	-2.654037	0.733450
H	4.996981	0.712319	1.644680
H	4.076758	2.164858	2.000198
H	2.752463	-0.346564	-3.673904
H	1.041527	-0.209446	-3.240197
H	1.939884	1.224263	-3.784512
H	-6.355976	1.041141	1.719954
H	2.170941	-0.752095	4.407676

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	1.732184
O2	C10	1.403294
O2	C23	1.410385
O3	C15	1.346035
O3	C25	1.410687
O4	C11	1.223633
O5	C16	1.356348
O5	C24	1.409516
N6	C11	1.334497
N6	C8	1.443921
N6	H35	1.008524
C7	H30	1.093357
C7	C9	1.503928
C7	H31	1.092490
C7	C8	1.529290
C8	H32	1.088530
C8	H33	1.091836
C9	C14	1.384343
C9	C13	1.396617
C10	C11	1.535366
C10	H34	1.098003
C10	C12	1.514689
C12	C18	1.393181
C12	C19	1.390111
C13	H36	1.082850
C13	C15	1.386421
C14	C17	1.392164
C14	H37	1.083224
C15	C16	1.406182
C16	C17	1.383497
C17	H38	1.081779
C18	C20	1.384825
C18	H39	1.082690
C19	H40	1.081047
C19	C21	1.388455
C20	C22	1.385739
C20	H41	1.081455
C21	C22	1.383471
C21	H42	1.081840
C23	H43	1.091462
C23	H44	1.096521
C23	C26	1.462346
C24	H46	1.095486
C24	H45	1.091052
C24	C27	1.461608
C25	H47	1.087966
C25	H48	1.093079
C25	H49	1.094245
C26	C28	1.201419
C27	C29	1.201287
C28	H50	1.067167
C29	H51	1.066942

Solvation input


CPCM Dielectric	-0.04999562Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.52611604	Eh
Nuclear Repulsion	3041.14993958	Eh
Electronic Energy	-4746.67605562	Eh
One Electron Energy	-8383.34761457	Eh
Two Electron Energy	3636.67155896	Eh
Potential Energy	-3404.96206572	Eh
Kinetic Energy	1699.43594968	Eh
Virial Ratio	2.00358364
Dispersion correction	-0.034959146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.32104	13.35646	-1.96458
y	14.37035	-13.96081	0.40954
z	-1.42003	0.14841	-1.27161
μ [Debye]			6.03873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52611604	Eh
Final Single Point Energy	-1705.56107519
CPCM Dielectric	-0.04999562	Eh
Nuclear Repulsion	3041.14993958	Eh
Dispersion correction	-0.034959146	Eh

Report data

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