mandipropamid_CONF241_octanol

Title:	mandipropamid_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398826
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_CONF241_octanol
Cl	2.222436	-3.757726	2.027462
O	-2.604383	-0.886767	-1.526400
O	2.696259	4.021967	-1.015767
O	-3.434099	0.151912	1.753279
O	3.781529	1.699847	-1.000255
N	-2.319564	1.260523	0.128633
C	-1.038359	2.531478	1.834864
C	-2.205050	2.512642	0.844132
C	0.277425	2.283533	1.155711
C	-2.732307	-1.122117	-0.151356
C	-2.876249	0.172278	0.664909
C	-1.495927	-1.836239	0.346769
C	0.883405	3.309941	0.423461
C	0.877475	1.038355	1.173352
C	2.051415	3.091693	-0.285538
C	2.643190	1.813733	-0.270818
C	2.055772	0.802706	0.464976
C	-1.485916	-2.349759	1.641314
C	-0.347801	-1.949010	-0.428249
C	-0.350433	-2.943365	2.165369
C	0.792015	-2.556064	0.080567
C	0.787146	-3.034987	1.377990
C	-3.803945	-0.542105	-2.185752
C	4.330482	0.417249	-1.206904
C	2.160220	5.327403	-1.058971
C	-4.701241	-1.684346	-2.345409
C	3.481431	-0.430414	-2.039925
C	-5.442467	-2.619848	-2.479366
C	2.787626	-1.128470	-2.728308
H	-1.209631	1.783218	2.611158
H	-1.037984	3.505417	2.330976
H	-3.139938	2.714738	1.367325
H	-2.078838	3.301991	0.103182
H	-3.614656	-1.736827	0.069957
H	-1.808344	1.161935	-0.734929
H	0.415920	4.287043	0.414913
H	0.435430	0.227034	1.739340
H	2.491728	-0.186540	0.506910
H	-2.372145	-2.286326	2.259405
H	-0.315033	-1.564088	-1.438018
H	-0.358393	-3.329687	3.175509
H	1.678105	-2.638706	-0.534493
H	-4.335532	0.270569	-1.677304
H	-3.519379	-0.164433	-3.169562
H	5.284632	0.582495	-1.709518
H	4.555076	-0.089453	-0.262305
H	2.120511	5.789052	-0.068417
H	2.826874	5.913969	-1.687754
H	1.159625	5.347453	-1.499678
H	-6.104013	-3.448597	-2.603998
H	2.167234	-1.741165	-3.344544

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	1.733269
O2	C23	1.411554
O2	C10	1.400893
O3	C25	1.411867
O3	C15	1.347022
O4	C11	1.223176
O5	C16	1.356784
O5	C24	1.410358
N6	C8	1.446670
N6	H35	1.008367
N6	C11	1.334829
C7	C8	1.530710
C7	H30	1.091723
C7	H31	1.093016
C7	C9	1.501337
C8	H32	1.090224
C8	H33	1.089958
C9	C14	1.382331
C9	C13	1.398898
C10	H34	1.097901
C10	C12	1.512195
C10	C11	1.537032
C12	C18	1.392713
C12	C19	1.389807
C13	H36	1.083210
C13	C15	1.383676
C14	C17	1.394887
C14	H37	1.083507
C15	C16	1.408402
C16	C17	1.381531
C17	H38	1.081861
C18	C20	1.384313
C18	H39	1.082341
C19	H40	1.081144
C19	C21	1.388016
C20	H41	1.081522
C20	C22	1.386523
C21	C22	1.383003
C21	H42	1.081797
C23	H44	1.091557
C23	H43	1.096149
C23	C26	1.461282
C24	H46	1.095197
C24	C27	1.460597
C24	H45	1.091022
C25	H49	1.093533
C25	H48	1.088051
C25	H47	1.093569
C26	C28	1.201051
C27	C29	1.201049
C28	H50	1.067708
C29	H51	1.067721

Solvation input


CPCM Dielectric	-0.04551870Eh
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	-1705.52762307	Eh
Nuclear Repulsion	2901.40054053	Eh
Electronic Energy	-4606.92816359	Eh
One Electron Energy	-8101.34154017	Eh
Two Electron Energy	3494.41337657	Eh
Potential Energy	-3404.96679181	Eh
Kinetic Energy	1699.43916874	Eh
Virial Ratio	2.00358263
Dispersion correction	-0.030604467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.62421	9.17140	-0.45281
y	21.94902	-20.62185	1.32717
z	-6.86560	5.40661	-1.45900
μ [Debye]			5.14366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52762307	Eh
Final Single Point Energy	-1705.55822754
CPCM Dielectric	-0.0455187	Eh
Nuclear Repulsion	2901.40054053	Eh
Dispersion correction	-0.030604467	Eh

Report data

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