mandipropamid_CONF219_octanol

Title:	mandipropamid_CONF219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398831
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_CONF219_octanol
Cl	1.919460	-3.119715	2.555933
O	-2.897819	-0.727483	-1.430334
O	2.505924	0.532712	1.475254
O	-2.788952	1.460382	1.332079
O	3.359121	0.143781	-0.912526
N	-2.484332	1.792550	-0.882159
C	-1.006092	3.640813	-0.050955
C	-2.264354	3.222908	-0.821190
C	0.177400	2.753794	-0.320688
C	-2.812962	-0.474117	-0.051606
C	-2.696073	1.031893	0.188856
C	-1.628258	-1.159409	0.591642
C	0.788656	2.070370	0.732033
C	0.662196	2.562195	-1.603405
C	1.863445	1.222340	0.514304
C	2.332775	1.024248	-0.795705
C	1.729265	1.699723	-1.842262
C	-0.437105	-1.324377	-0.107494
C	-1.708081	-1.605279	1.904657
C	0.653166	-1.938431	0.487948
C	-0.621332	-2.209066	2.518860
C	0.551261	-2.372246	1.799506
C	-3.253434	-2.046456	-1.779678
C	3.847159	-0.164233	-2.198695
C	2.038525	0.643055	2.803657
C	-4.632335	-2.366915	-1.416456
C	4.623919	0.926252	-2.783130
C	-5.764723	-2.620920	-1.105994
C	5.268913	1.819673	-3.260624
H	-1.212664	3.656007	1.018926
H	-0.784147	4.673977	-0.332333
H	-3.134280	3.719505	-0.386049
H	-2.197531	3.560450	-1.853772
H	-3.731633	-0.790337	0.461991
H	-2.386046	1.342046	-1.777472
H	0.402383	2.211262	1.733626
H	0.213969	3.080500	-2.442741
H	2.071905	1.575152	-2.860711
H	-0.343652	-0.979558	-1.129688
H	-2.630247	-1.490287	2.460953
H	1.573101	-2.067887	-0.065611
H	-0.694891	-2.550333	3.542704
H	-3.129868	-2.123828	-2.861354
H	-2.579154	-2.783775	-1.329182
H	4.486353	-1.039078	-2.071933
H	3.038784	-0.456710	-2.878043
H	2.665774	-0.008453	3.407986
H	2.129750	1.664218	3.185060
H	0.998494	0.320771	2.904442
H	-6.770648	-2.854173	-0.836531
H	5.835353	2.624229	-3.673937

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	1.732876
O2	C10	1.404381
O2	C23	1.410033
O3	C25	1.412548
O3	C15	1.346028
O4	C11	1.224413
O5	C24	1.409711
O5	C16	1.357297
N6	H35	1.007075
N6	C8	1.448458
N6	C11	1.330604
C7	H31	1.093554
C7	H30	1.089747
C7	C8	1.533339
C7	C9	1.503400
C8	H33	1.088405
C8	H32	1.092121
C9	C13	1.396039
C9	C14	1.384594
C10	H34	1.098969
C10	C11	1.529559
C10	C12	1.512255
C12	C18	1.390989
C12	C19	1.388949
C13	C15	1.386266
C13	H36	1.082703
C14	H37	1.083528
C14	C17	1.392676
C15	C16	1.405573
C16	C17	1.384114
C17	H38	1.081739
C18	H39	1.082827
C18	C20	1.385750
C19	H40	1.083087
C19	C21	1.386661
C20	H41	1.081419
C20	C22	1.385195
C21	H42	1.081726
C21	C22	1.385306
C23	H43	1.091457
C23	H44	1.096011
C23	C26	1.461503
C24	C27	1.460848
C24	H45	1.090867
C24	H46	1.095685
C25	H47	1.087712
C25	H49	1.093476
C25	H48	1.093876
C26	C28	1.201336
C27	C29	1.200924
C28	H50	1.067194
C29	H51	1.067236

Solvation input


CPCM Dielectric	-0.04602839Eh
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	-1705.52699252	Eh
Nuclear Repulsion	2981.01679833	Eh
Electronic Energy	-4686.54379085	Eh
One Electron Energy	-8261.52935639	Eh
Two Electron Energy	3574.98556553	Eh
Potential Energy	-3404.97023074	Eh
Kinetic Energy	1699.44323822	Eh
Virial Ratio	2.00357985
Dispersion correction	-0.033086075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.49681	7.70192	-0.79489
y	14.78037	-14.86672	-0.08635
z	-8.88433	6.81588	-2.06845
μ [Debye]			5.63673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52699252	Eh
Final Single Point Energy	-1705.56007859
CPCM Dielectric	-0.04602839	Eh
Nuclear Repulsion	2981.01679833	Eh
Dispersion correction	-0.033086075	Eh

Report data

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