mandipropamid_CONF259_octanol

Title:	mandipropamid_CONF259_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398821
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_CONF259_octanol
Cl	2.274343	-2.636801	2.987191
O	-2.671894	-1.559433	-1.308563
O	2.777100	0.737296	1.379635
O	-3.218613	0.905398	1.205893
O	3.551487	0.228236	-1.010263
N	-2.509262	1.106431	-0.933068
C	-1.244625	3.122081	-0.189611
C	-2.432473	2.549808	-0.967600
C	0.047619	2.398945	-0.458062
C	-2.734902	-1.114661	0.023773
C	-2.861425	0.409451	0.144671
C	-1.473506	-1.522162	0.747302
C	0.811423	1.926260	0.611216
C	0.494725	2.155994	-1.746123
C	1.989279	1.225858	0.403698
C	2.415180	0.963254	-0.909828
C	1.667348	1.438868	-1.972517
C	-1.517795	-1.783454	2.111673
C	-0.252628	-1.597394	0.084468
C	-0.369637	-2.125031	2.809330
C	0.903025	-1.942650	0.768420
C	0.833467	-2.204486	2.126876
C	-3.894688	-1.998666	-1.855520
C	4.037214	-0.101988	-2.292172
C	2.432516	1.013041	2.721040
C	-4.873366	-0.928300	-2.040589
C	4.637495	1.037066	-2.982663
C	-5.676598	-0.049935	-2.203355
C	5.149979	1.966580	-3.544818
H	-1.457973	3.092311	0.879740
H	-1.158248	4.180331	-0.452809
H	-3.359056	2.981911	-0.585376
H	-2.368322	2.833161	-2.017014
H	-3.597591	-1.547606	0.545127
H	-2.207930	0.597616	-1.748651
H	0.458446	2.108234	1.618586
H	-0.064887	2.515886	-2.601171
H	1.974980	1.264668	-2.994977
H	-2.459685	-1.732592	2.643507
H	-0.180877	-1.388481	-0.974938
H	-0.419568	-2.332537	3.869724
H	1.846871	-1.998944	0.243050
H	-3.657280	-2.447217	-2.822072
H	-4.337834	-2.786695	-1.235458
H	4.796473	-0.869151	-2.133088
H	3.258045	-0.551599	-2.917512
H	2.415801	2.088016	2.922912
H	1.464082	0.587807	2.997866
H	3.203177	0.557613	3.338597
H	-6.387389	0.731619	-2.354521
H	5.603477	2.794972	-4.041979

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	1.732963
O2	C10	1.406027
O2	C23	1.409721
O3	C25	1.412141
O3	C15	1.346034
O4	C11	1.224638
O5	C24	1.410060
O5	C16	1.357031
N6	C8	1.445831
N6	H35	1.007407
N6	C11	1.330910
C7	H30	1.090832
C7	H31	1.093905
C7	C8	1.530930
C7	C9	1.504954
C8	H32	1.091496
C8	H33	1.088887
C9	C14	1.384930
C9	C13	1.396490
C10	H34	1.097034
C10	C12	1.510189
C10	C11	1.534126
C12	C18	1.389872
C12	C19	1.391241
C13	C15	1.385991
C13	H36	1.082821
C14	C17	1.393043
C14	H37	1.083418
C15	C16	1.405597
C16	C17	1.383752
C17	H38	1.081854
C18	H39	1.082862
C18	C20	1.386242
C19	H40	1.082189
C19	C21	1.386552
C20	H41	1.081660
C20	C22	1.385466
C21	C22	1.385207
C21	H42	1.081678
C23	C26	1.462103
C23	H43	1.091688
C23	H44	1.096287
C24	H45	1.091018
C24	H46	1.095584
C24	C27	1.461013
C25	H47	1.093893
C25	H49	1.087525
C25	H48	1.093307
C26	C28	1.201332
C27	C29	1.201105
C28	H50	1.067193
C29	H51	1.067269

Solvation input


CPCM Dielectric	-0.04811609Eh
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	-1705.52624909	Eh
Nuclear Repulsion	2968.57491853	Eh
Electronic Energy	-4674.10116763	Eh
One Electron Energy	-8236.79189770	Eh
Two Electron Energy	3562.69073007	Eh
Potential Energy	-3404.96120521	Eh
Kinetic Energy	1699.43495611	Eh
Virial Ratio	2.00358430
Dispersion correction	-0.032684075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.35855	9.42608	-0.93247
y	13.76266	-13.80402	-0.04136
z	-10.68006	8.61835	-2.06171
μ [Debye]			5.75246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52624909	Eh
Final Single Point Energy	-1705.55893317
CPCM Dielectric	-0.04811609	Eh
Nuclear Repulsion	2968.57491853	Eh
Dispersion correction	-0.032684075	Eh

Report data

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