mandipropamid_CONF336_octanol

Title:	mandipropamid_CONF336_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398811
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_CONF336_octanol
Cl	2.560033	-2.871339	0.330430
O	-3.579328	-0.673529	-1.137933
O	2.049812	0.675413	1.936872
O	-2.912326	1.523996	1.452201
O	3.313967	0.500450	-0.290583
N	-2.680973	1.813947	-0.778739
C	-1.300209	3.753560	0.042384
C	-2.495037	3.250669	-0.776436
C	-0.065321	2.907164	-0.095873
C	-2.940930	-0.436240	0.093205
C	-2.858329	1.074280	0.315975
C	-1.548580	-1.027466	0.151852
C	0.405727	2.188811	1.006328
C	0.618439	2.801694	-1.294533
C	1.534991	1.392816	0.920209
C	2.221784	1.297905	-0.303661
C	1.754524	2.000747	-1.400462
C	-1.083294	-1.600911	1.328374
C	-0.711168	-1.000065	-0.960073
C	0.186202	-2.156493	1.399101
C	0.555695	-1.557906	-0.907433
C	0.992561	-2.138981	0.273194
C	-3.915996	-2.020470	-1.387903
C	4.003422	0.304450	-1.505261
C	1.389453	0.713872	3.184252
C	-4.928232	-2.525583	-0.462207
C	5.138858	-0.566811	-1.241366
C	-5.753620	-2.935838	0.308683
C	6.084810	-1.279997	-1.051155
H	-1.574212	3.824774	1.094259
H	-1.099114	4.775767	-0.288916
H	-3.401516	3.750164	-0.425306
H	-2.367957	3.533542	-1.819862
H	-3.532692	-0.837168	0.925575
H	-2.658976	1.347943	-1.671417
H	-0.130979	2.269367	1.942720
H	0.282463	3.349543	-2.167002
H	2.263103	1.943799	-2.353886
H	-1.720262	-1.630973	2.204075
H	-1.040512	-0.553710	-1.890151
H	0.532625	-2.604763	2.320636
H	1.192171	-1.541802	-1.782132
H	-4.301185	-2.057022	-2.408427
H	-3.037721	-2.675230	-1.354526
H	3.355409	-0.152382	-2.262776
H	4.367556	1.252688	-1.917509
H	1.929326	0.033635	3.840066
H	1.408639	1.713943	3.627226
H	0.350586	0.379612	3.115664
H	-6.488347	-3.298950	0.992623
H	6.922245	-1.917173	-0.874191

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	1.731067
O2	C23	1.410702
O2	C10	1.406968
O3	C15	1.346593
O3	C25	1.411917
O4	C11	1.223180
O5	C16	1.352394
O5	C24	1.410392
N6	C8	1.448705
N6	H35	1.007233
N6	C11	1.333027
C7	C9	1.503479
C7	H30	1.089307
C7	C8	1.533290
C7	H31	1.093209
C8	H33	1.088533
C8	H32	1.092928
C9	C13	1.397413
C9	C14	1.383993
C10	C11	1.529091
C10	C12	1.513812
C10	H34	1.097162
C12	C18	1.389077
C12	C19	1.392260
C13	C15	1.384291
C13	H36	1.082300
C14	H37	1.083615
C14	C17	1.394068
C15	C16	1.406610
C16	C17	1.383940
C17	H38	1.082087
C18	H39	1.083275
C18	C20	1.387550
C19	H40	1.082934
C19	C21	1.385243
C20	C22	1.384987
C20	H41	1.081749
C21	H42	1.081878
C21	C22	1.386499
C23	H43	1.091410
C23	C26	1.461737
C23	H44	1.095989
C24	C27	1.455318
C24	H45	1.096561
C24	H46	1.096220
C25	H49	1.093471
C25	H48	1.093954
C25	H47	1.088245
C26	C28	1.201601
C27	C29	1.199850
C28	H50	1.067449
C29	H51	1.067055

Solvation input


CPCM Dielectric	-0.04992951Eh
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	-1705.52466423	Eh
Nuclear Repulsion	3022.48461182	Eh
Electronic Energy	-4728.00927605	Eh
One Electron Energy	-8344.81733970	Eh
Two Electron Energy	3616.80806365	Eh
Potential Energy	-3404.96066540	Eh
Kinetic Energy	1699.43600117	Eh
Virial Ratio	2.00358276
Dispersion correction	-0.034866114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.38186	10.62573	-0.75613
y	14.29827	-14.24067	0.05761
z	-1.62447	-0.31435	-1.93882
μ [Debye]			5.29163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52466423	Eh
Final Single Point Energy	-1705.55953034
CPCM Dielectric	-0.04992951	Eh
Nuclear Repulsion	3022.48461182	Eh
Dispersion correction	-0.034866114	Eh

Report data

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