Fluacrypyrim_CONF125_octanol

Title:	Fluacrypyrim_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344771
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF125_octanol
F	-2.983009	0.237406	-3.639838
F	-2.951443	-1.914659	-3.645054
F	-4.564298	-0.864250	-2.682741
O	0.348597	-2.120147	0.050675
O	-2.678146	1.097599	1.219244
O	2.950667	1.063536	2.696637
O	0.990071	1.013568	-1.499771
O	1.392497	2.609004	2.280609
N	-1.159547	-0.526381	0.697811
N	-2.917986	0.094875	-0.745432
C	2.570089	-1.423112	0.520206
C	2.898111	-0.091721	0.243202
C	1.251410	-1.802923	1.127836
C	3.457395	-2.434440	0.162113
C	-2.007544	1.331692	2.478156
C	4.106772	0.189539	-0.389199
C	1.997915	1.034529	0.593909
C	4.656928	-2.144645	-0.467900
C	4.980525	-0.825265	-0.748043
C	-0.723789	-1.393076	-0.187748
C	-2.585080	0.414423	3.535901
C	-2.198267	2.798238	2.794280
C	-2.228578	0.188049	0.377964
C	-1.376564	-1.601897	-1.412197
C	-2.474521	-0.807504	-1.612248
C	2.059274	1.662680	1.914549
C	1.121819	1.535658	-0.293865
C	-3.250725	-0.847678	-2.903636
C	3.110805	1.568795	4.019030
C	0.110404	1.688229	-2.395247
H	1.346534	-2.711037	1.723159
H	0.838657	-1.022082	1.762770
H	3.201914	-3.464985	0.380031
H	-0.944022	1.126725	2.356271
H	4.364025	1.219614	-0.602765
H	5.333368	-2.944569	-0.739531
H	5.912745	-0.584534	-1.242570
H	-3.652970	0.590093	3.674153
H	-2.089548	0.595934	4.490053
H	-2.437458	-0.636199	3.285104
H	-1.775756	3.431823	2.013522
H	-1.686834	3.038546	3.726406
H	-3.252241	3.053161	2.915321
H	-1.010495	-2.321760	-2.128785
H	0.490880	2.386001	-0.044021
H	2.189060	1.486921	4.596007
H	3.876273	0.952227	4.483002
H	3.443384	2.607312	4.016925
H	0.525145	2.653792	-2.689278
H	-0.873862	1.841053	-1.951193
H	0.016755	1.061297	-3.277597

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C28	1.338310
F2	C28	1.333311
F3	C28	1.332120
O4	C13	1.440826
O4	C20	1.317380
O5	C15	1.445464
O5	C23	1.318008
O6	C26	1.328615
O6	C29	1.424659
O7	C27	1.320661
O7	C30	1.425082
O8	C26	1.214134
N9	C23	1.324968
N9	C20	1.313492
N10	C23	1.321357
N10	C25	1.327524
C11	C12	1.398904
C11	C13	1.500795
C11	C14	1.392238
C12	C16	1.392803
C12	C17	1.483842
C13	H31	1.090013
C13	H32	1.087759
C14	C18	1.385560
C14	H33	1.083874
C15	C21	1.514515
C15	C22	1.512305
C15	H34	1.089930
C16	C19	1.386377
C16	H35	1.082979
C17	C26	1.463704
C17	C27	1.344179
C18	C19	1.387068
C18	H36	1.082235
C19	H37	1.082378
C20	C24	1.403209
C21	H38	1.091037
C21	H39	1.090369
C21	H40	1.090183
C22	H42	1.090032
C22	H43	1.091099
C22	H41	1.090655
C24	C25	1.369887
C24	H44	1.079679
C25	C28	1.507246
C27	H45	1.087929
C29	H47	1.086907
C29	H48	1.090473
C29	H46	1.090513
C30	H50	1.090559
C30	H51	1.086442
C30	H49	1.091227

Solvation input


CPCM Dielectric	-0.03463445Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.13728840	Eh
Nuclear Repulsion	3204.64100950	Eh
Electronic Energy	-4764.77829790	Eh
One Electron Energy	-8512.68434075	Eh
Two Electron Energy	3747.90604286	Eh
Potential Energy	-3114.14461659	Eh
Kinetic Energy	1554.00732819	Eh
Virial Ratio	2.00394461
Dispersion correction	-0.030883475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.05787	-21.00467	2.05320
y	13.79409	-14.30587	-0.51177
z	34.34891	-33.40146	0.94744
μ [Debye]			5.89301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.1372884	Eh
Final Single Point Energy	-1560.16817188
CPCM Dielectric	-0.03463445	Eh
Nuclear Repulsion	3204.6410095	Eh
Dispersion correction	-0.030883475	Eh

Report data

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