mandipropamid_CONF89_octanol

Title:	mandipropamid_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398784
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_CONF89_octanol
Cl	2.569660	-3.537386	0.246406
O	-3.298973	-0.438729	-0.616894
O	1.728386	0.478461	-2.543700
O	-1.822882	1.112096	2.186516
O	3.071582	0.139792	-0.390617
N	-2.687701	1.939051	0.260000
C	-1.232365	3.810659	-0.429719
C	-2.362208	3.329757	0.484465
C	-0.039098	2.895734	-0.394500
C	-2.607125	-0.473376	0.603237
C	-2.332874	0.953324	1.086034
C	-1.298750	-1.231819	0.504372
C	0.292428	2.140881	-1.521630
C	0.710525	2.728342	0.756656
C	1.345723	1.240922	-1.500956
C	2.084288	1.065632	-0.318165
C	1.760001	1.813990	0.799796
C	-0.670045	-1.425078	-0.720395
C	-0.702991	-1.745975	1.651642
C	0.518958	-2.134781	-0.807146
C	0.494398	-2.440866	1.584029
C	1.090750	-2.637163	0.348411
C	-3.972604	-1.629237	-0.961331
C	3.825439	-0.143023	0.766407
C	0.976229	0.548838	-3.736391
C	-5.122481	-1.889198	-0.097099
C	4.753161	0.932321	1.110882
C	-6.063075	-2.098382	0.620374
C	5.526894	1.806035	1.395141
H	-0.960435	4.823955	-0.122425
H	-1.604092	3.887469	-1.454128
H	-2.086737	3.454998	1.529446
H	-3.253223	3.937083	0.315511
H	-3.223498	-0.934816	1.388040
H	-3.081986	1.691088	-0.634590
H	-0.295471	2.269923	-2.421747
H	0.480713	3.298596	1.648284
H	2.309708	1.705803	1.725031
H	-1.105389	-1.037169	-1.631998
H	-1.177249	-1.617167	2.616107
H	0.985903	-2.293890	-1.769474
H	0.944708	-2.835842	2.484938
H	-4.309076	-1.507447	-1.992388
H	-3.302283	-2.496055	-0.945688
H	3.181813	-0.375040	1.622466
H	4.391912	-1.046742	0.539135
H	1.423407	-0.164689	-4.425659
H	-0.070952	0.273845	-3.581140
H	1.016013	1.542737	-4.191280
H	-6.898067	-2.288960	1.257024
H	6.208428	2.589064	1.642091

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	1.734353
O2	C10	1.403059
O2	C23	1.410576
O3	C25	1.411809
O3	C15	1.347254
O4	C11	1.223258
O5	C24	1.409606
O5	C16	1.355426
N6	C11	1.334126
N6	C8	1.445819
N6	H35	1.008582
C7	H30	1.093227
C7	H31	1.092472
C7	C8	1.530864
C7	C9	1.504066
C8	H33	1.091466
C8	H32	1.087913
C9	C14	1.383877
C9	C13	1.396472
C10	C11	1.530941
C10	C12	1.515538
C10	H34	1.099435
C12	C19	1.391227
C12	C18	1.390206
C13	C15	1.385563
C13	H36	1.082815
C14	C17	1.392588
C14	H37	1.083053
C15	C16	1.405418
C16	C17	1.383849
C17	H38	1.081639
C18	H39	1.082136
C18	C20	1.387419
C19	H40	1.082453
C19	C21	1.386068
C20	C22	1.383707
C20	H41	1.081401
C21	C22	1.385973
C21	H42	1.081861
C23	H44	1.095878
C23	H43	1.091387
C23	C26	1.461743
C24	H45	1.095866
C24	H46	1.090528
C24	C27	1.461402
C25	H48	1.093761
C25	H49	1.093774
C25	H47	1.088200
C26	C28	1.201350
C27	C29	1.201184
C28	H50	1.067171
C29	H51	1.067055

Solvation input


CPCM Dielectric	-0.04855951Eh
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	-1705.52701120	Eh
Nuclear Repulsion	3012.99129656	Eh
Electronic Energy	-4718.51830776	Eh
One Electron Energy	-8325.98619785	Eh
Two Electron Energy	3607.46789010	Eh
Potential Energy	-3404.96215233	Eh
Kinetic Energy	1699.43514113	Eh
Virial Ratio	2.00358464
Dispersion correction	-0.033589764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.31875	11.35099	-1.96776
y	16.83654	-16.44397	0.39257
z	-6.29937	4.72729	-1.57208
μ [Debye]			6.47915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5270112	Eh
Final Single Point Energy	-1705.56060096
CPCM Dielectric	-0.04855951	Eh
Nuclear Repulsion	3012.99129656	Eh
Dispersion correction	-0.033589764	Eh

Report data

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