mandipropamid_CONF203_octanol

Title:	mandipropamid_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398834
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_CONF203_octanol
Cl	-3.139222	-5.761015	-2.176885
O	-1.170938	-0.290396	1.171186
O	1.685805	2.679537	2.879033
O	-0.356316	0.329020	-2.195444
O	3.658262	2.302070	1.270994
N	-1.809843	1.350984	-0.782859
C	-1.386206	3.778044	-0.814990
C	-1.990164	2.569365	-1.540026
C	-0.008187	3.479817	-0.293851
C	-0.672852	-0.688848	-0.079485
C	-0.931847	0.401714	-1.118632
C	-1.287424	-1.980446	-0.569217
C	0.184103	3.269564	1.072721
C	1.067164	3.308672	-1.149191
C	1.419322	2.893107	1.576786
C	2.493302	2.695541	0.693574
C	2.309376	2.914378	-0.660085
C	-2.622512	-2.275174	-0.312579
C	-0.534806	-2.866551	-1.329306
C	-3.197035	-3.438420	-0.800683
C	-1.096954	-4.030831	-1.830552
C	-2.427282	-4.306102	-1.560171
C	-0.683146	-1.038953	2.263589
C	4.635094	1.685940	0.458896
C	0.617552	2.739095	3.799056
C	0.737466	-0.797710	2.509734
C	4.165962	0.417656	-0.093531
C	1.903760	-0.576679	2.695841
C	3.756714	-0.628604	-0.518039
H	-2.036998	4.068585	0.012918
H	-1.373963	4.619512	-1.511958
H	-3.054117	2.737749	-1.716445
H	-1.522837	2.438505	-2.513592
H	0.420255	-0.800227	-0.045650
H	-2.181096	1.335645	0.155352
H	-0.657923	3.400999	1.740603
H	0.948644	3.461609	-2.215031
H	3.122727	2.775497	-1.360254
H	-3.232407	-1.600627	0.275049
H	0.507715	-2.655722	-1.532222
H	-4.235419	-3.659617	-0.593043
H	-0.500098	-4.714119	-2.419525
H	-1.265004	-0.733598	3.134985
H	-0.854347	-2.113161	2.127723
H	4.981239	2.346267	-0.342965
H	5.491951	1.509514	1.110575
H	1.029037	2.466620	4.768794
H	0.193254	3.744721	3.871447
H	-0.182342	2.036165	3.549066
H	2.939810	-0.399461	2.878315
H	3.396422	-1.557337	-0.899829

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	1.733195
O2	C10	1.403934
O2	C23	1.411249
O3	C15	1.346281
O3	C25	1.411083
O4	C11	1.223129
O5	C24	1.411850
O5	C16	1.358442
N6	H35	1.009110
N6	C8	1.445777
N6	C11	1.335939
C7	H31	1.092695
C7	C8	1.533410
C7	H30	1.092417
C7	C9	1.503151
C8	H32	1.091546
C8	H33	1.087819
C9	C13	1.395959
C9	C14	1.384658
C10	C11	1.528473
C10	C12	1.511874
C10	H34	1.099287
C12	C18	1.391110
C12	C19	1.389011
C13	C15	1.386206
C13	H36	1.082751
C14	C17	1.392043
C14	H37	1.083260
C15	C16	1.404467
C16	C17	1.383514
C17	H38	1.082157
C18	H39	1.082724
C18	C20	1.386169
C19	C21	1.386653
C19	H40	1.082808
C20	H41	1.081797
C20	C22	1.386439
C21	H42	1.081669
C21	C22	1.385154
C23	H43	1.091390
C23	H44	1.096217
C23	C26	1.461822
C24	H45	1.094911
C24	H46	1.090878
C24	C27	1.460755
C25	H47	1.088097
C25	H48	1.093871
C25	H49	1.093817
C26	C28	1.201554
C27	C29	1.200979
C28	H50	1.066819
C29	H51	1.066827

Solvation input


CPCM Dielectric	-0.05043053Eh
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	-1705.52740761	Eh
Nuclear Repulsion	2926.22149963	Eh
Electronic Energy	-4631.74890724	Eh
One Electron Energy	-8152.24175926	Eh
Two Electron Energy	3520.49285202	Eh
Potential Energy	-3404.97629805	Eh
Kinetic Energy	1699.44889044	Eh
Virial Ratio	2.00357676
Dispersion correction	-0.032041970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.89353	-6.78366	-0.89013
y	25.16620	-24.26287	0.90332
z	10.95019	-9.22772	1.72247
μ [Debye]			5.43686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52740761	Eh
Final Single Point Energy	-1705.55944958
CPCM Dielectric	-0.05043053	Eh
Nuclear Repulsion	2926.22149963	Eh
Dispersion correction	-0.032041970	Eh

Report data

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