mandipropamid_CONF35_octanol

Title:	mandipropamid_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398809
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_CONF35_octanol
Cl	2.622379	-3.104066	0.447854
O	-3.453292	-0.945417	-1.049386
O	1.797219	0.975141	2.039839
O	-2.686666	1.181396	1.679862
O	3.410110	0.209219	0.213921
N	-2.683260	1.622650	-0.547412
C	-1.070144	3.363436	-1.220898
C	-2.359553	3.029728	-0.475349
C	0.115467	2.505646	-0.861514
C	-2.879133	-0.681219	0.203885
C	-2.757771	0.816284	0.513587
C	-1.488207	-1.267902	0.244514
C	0.389456	2.163075	0.467016
C	0.973797	2.051344	-1.846541
C	1.483466	1.380443	0.794072
C	2.363765	0.951268	-0.217878
C	2.099344	1.290490	-1.530545
C	-0.727282	-1.419149	-0.909915
C	-0.939375	-1.640256	1.466992
C	0.543341	-1.972009	-0.849920
C	0.334898	-2.180441	1.542722
C	1.059947	-2.358143	0.375904
C	-4.860211	-0.828286	-1.089300
C	4.365901	-0.235657	-0.720242
C	0.950164	1.359113	3.102553
C	-5.526829	-1.903198	-0.356280
C	5.222209	0.846795	-1.200639
C	-6.073766	-2.785168	0.248789
C	5.945820	1.724812	-1.585462
H	-0.848037	4.417609	-1.027823
H	-1.245186	3.288389	-2.297020
H	-2.288770	3.309540	0.573424
H	-3.175847	3.618031	-0.899887
H	-3.471255	-1.124577	1.014378
H	-2.736241	1.204294	-1.464910
H	-0.269452	2.512847	1.250531
H	0.782984	2.292888	-2.885203
H	2.748034	0.970476	-2.335187
H	-1.114954	-1.125110	-1.875988
H	-1.515275	-1.527180	2.376979
H	1.116845	-2.105535	-1.757219
H	0.743300	-2.476749	2.499388
H	-5.205464	0.139449	-0.706722
H	-5.145440	-0.871681	-2.141869
H	4.976809	-0.970379	-0.194543
H	3.903114	-0.754512	-1.566282
H	0.929031	2.444412	3.237751
H	-0.073915	1.001323	2.966745
H	1.360698	0.905734	4.002483
H	-6.557632	-3.568856	0.787848
H	6.586083	2.506299	-1.929216

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	1.732851
O2	C10	1.403619
O2	C23	1.412350
O3	C25	1.412196
O3	C15	1.347088
O4	C11	1.224157
O5	C16	1.353486
O5	C24	1.408585
N6	C8	1.445631
N6	C11	1.334727
N6	H35	1.009768
C7	H31	1.092845
C7	H30	1.094482
C7	C8	1.526362
C7	C9	1.506862
C8	H32	1.087764
C8	H33	1.092094
C9	C13	1.399077
C9	C14	1.383257
C10	C11	1.534001
C10	C12	1.510140
C10	H34	1.097303
C12	C19	1.390797
C12	C18	1.390895
C13	C15	1.384318
C13	H36	1.081848
C14	H37	1.083315
C14	C17	1.394851
C15	C16	1.408247
C16	C17	1.381334
C17	H38	1.081969
C18	H39	1.081686
C18	C20	1.386988
C19	H40	1.082831
C19	C21	1.386112
C20	H41	1.081632
C20	C22	1.385145
C21	C22	1.385185
C21	H42	1.081573
C23	H44	1.091394
C23	C26	1.461894
C23	H43	1.096393
C24	C27	1.461420
C24	H45	1.090589
C24	H46	1.095064
C25	H48	1.093250
C25	H47	1.093892
C25	H49	1.088101
C26	C28	1.201299
C27	C29	1.201089
C28	H50	1.067182
C29	H51	1.067158

Solvation input


CPCM Dielectric	-0.04779640Eh
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	-1705.52738659	Eh
Nuclear Repulsion	3010.40883385	Eh
Electronic Energy	-4715.93622045	Eh
One Electron Energy	-8320.73975151	Eh
Two Electron Energy	3604.80353107	Eh
Potential Energy	-3404.95191367	Eh
Kinetic Energy	1699.42452707	Eh
Virial Ratio	2.00359113
Dispersion correction	-0.034187723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.20387	11.71189	-1.49198
y	17.40352	-16.61405	0.78947
z	-3.02536	1.18400	-1.84136
μ [Debye]			6.34935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52738659	Eh
Final Single Point Energy	-1705.56157432
CPCM Dielectric	-0.0477964	Eh
Nuclear Repulsion	3010.40883385	Eh
Dispersion correction	-0.034187723	Eh

Report data

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