dimethomorph_Z_CONF20_octanol

Title:	dimethomorph_Z_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399200
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
dimethomorph_Z_CONF20_octanol
Cl	-6.297895	0.038487	-0.876810
O	3.060665	-5.288283	0.962564
O	1.921610	-0.716841	2.137100
O	0.623873	4.470352	-0.088889
O	2.819198	4.000828	-1.334121
N	2.147745	-2.630430	0.954419
C	1.704142	-3.565818	-0.061902
C	3.459505	-2.950730	1.486535
C	1.770446	-4.980752	0.481886
C	3.468325	-4.389397	1.971779
C	1.465215	-1.538080	1.349532
C	-0.418495	-0.315397	0.234069
C	0.069114	-1.405294	0.842335
C	0.445683	0.793593	-0.219832
C	-1.869402	-0.209795	-0.032666
C	0.081278	2.118100	0.057883
C	1.615876	0.554759	-0.919353
C	0.889529	3.171680	-0.323461
C	-2.802924	-0.646778	0.907083
C	-2.338769	0.323235	-1.233538
C	2.094866	2.915419	-1.012009
C	2.438054	1.608267	-1.310572
C	-4.162957	-0.576379	0.654622
C	-3.695480	0.394366	-1.503522
C	-4.599079	-0.058147	-0.554343
C	-0.615868	4.801416	0.502325
C	4.059317	3.810763	-1.984213
H	2.349740	-3.473483	-0.942173
H	0.689168	-3.340180	-0.383126
H	3.704504	-2.284422	2.310316
H	4.214296	-2.808358	0.705738
H	1.020152	-5.102638	1.275810
H	1.539085	-5.693937	-0.310838
H	4.479167	-4.672666	2.269515
H	2.819730	-4.479107	2.854317
H	-0.599021	-2.231221	1.065487
H	-0.837868	2.306021	0.597521
H	1.898513	-0.455523	-1.186705
H	-2.468718	-1.030411	1.862724
H	-1.639165	0.675188	-1.980938
H	3.343850	1.385421	-1.858200
H	-4.871009	-0.913316	1.399847
H	-4.040436	0.798687	-2.445690
H	-0.707176	4.406514	1.518037
H	-1.461730	4.446333	-0.093282
H	-0.655219	5.887780	0.548602
H	4.750333	3.215371	-1.381215
H	4.486468	4.801182	-2.127009
H	3.942890	3.337640	-2.963226

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	C25	1.731848
O2	C10	1.411629
O2	C9	1.410777
O3	C11	1.225966
O4	C26	1.412832
O4	C18	1.346160
O5	C21	1.344071
O5	C27	1.413025
N6	C11	1.347290
N6	C7	1.450739
N6	C8	1.451363
C7	C9	1.517280
C7	H28	1.095536
C7	H29	1.088242
C8	C10	1.518322
C8	H30	1.087477
C8	H31	1.095273
C9	H32	1.099142
C9	H33	1.091133
C10	H34	1.091187
C10	H35	1.098907
C11	C13	1.491301
C12	C15	1.478996
C12	C13	1.340010
C12	C14	1.477392
C13	H36	1.085521
C14	C16	1.401512
C14	C17	1.384096
C15	C20	1.395177
C15	C19	1.394828
C16	H37	1.082291
C16	C18	1.381566
C17	H38	1.082604
C17	C22	1.392447
C18	C21	1.411597
C19	C23	1.385057
C19	H39	1.082644
C20	C24	1.385141
C20	H40	1.082554
C21	C22	1.384039
C22	H41	1.081676
C23	H42	1.081769
C23	C25	1.385772
C24	H43	1.081735
C24	C25	1.386434
C26	H46	1.088061
C26	H44	1.093598
C26	H45	1.093761
C27	H48	1.088016
C27	H47	1.093436
C27	H49	1.093557

Solvation input


CPCM Dielectric	-0.04371941Eh
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	-1629.43635056	Eh
Nuclear Repulsion	2551.08164388	Eh
Electronic Energy	-4180.51799444	Eh
One Electron Energy	-7299.79320228	Eh
Two Electron Energy	3119.27520784	Eh
Potential Energy	-3253.12901307	Eh
Kinetic Energy	1623.69266250	Eh
Virial Ratio	2.00353742
Dispersion correction	-0.024273405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.16617	-28.99444	0.17174
y	-4.78032	3.71171	-1.06861
z	1.80543	-2.88584	-1.08041
μ [Debye]			3.88713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43635056	Eh
Final Single Point Energy	-1629.46062397
CPCM Dielectric	-0.04371941	Eh
Nuclear Repulsion	2551.08164388	Eh
Dispersion correction	-0.024273405	Eh

Report data

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