Fluacrypyrim_CONF187_water

Title:	Fluacrypyrim_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344696
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_CONF187_water
F	-4.404699	-1.764964	0.890386
F	-4.253219	-2.627894	-1.072785
F	-2.936178	-3.285335	0.498693
O	0.789630	-0.661971	-1.451924
O	-2.717473	2.223977	-0.898130
O	1.535258	-2.092052	1.304076
O	2.452221	2.453551	1.308102
O	0.083267	-0.748502	2.345097
N	-0.935780	0.823929	-1.214056
N	-3.043525	0.078287	-0.458164
C	3.024846	0.019616	-1.046342
C	3.134342	-0.095282	0.344893
C	1.722087	0.410067	-1.674671
C	4.136243	-0.223745	-1.844116
C	-1.903506	3.367668	-1.243337
C	4.357607	-0.451451	0.901752
C	1.973527	0.178095	1.227280
C	5.354951	-0.573489	-1.278890
C	5.464427	-0.689757	0.098115
C	-0.472144	-0.405407	-1.160065
C	-1.045414	3.773486	-0.063326
C	-2.871825	4.453413	-1.655985
C	-2.198382	1.011093	-0.860002
C	-1.275862	-1.491591	-0.788394
C	-2.556085	-1.155308	-0.433904
C	1.095161	-0.898456	1.687259
C	1.706802	1.421051	1.666796
C	-3.543035	-2.215567	-0.017210
C	0.803986	-3.240780	1.731522
C	2.163109	3.696055	1.947758
H	1.340782	1.338554	-1.251633
H	1.831542	0.552346	-2.751130
H	4.047503	-0.137080	-2.920249
H	-1.270505	3.106150	-2.093072
H	4.445268	-0.537508	1.977542
H	6.212306	-0.757376	-1.912694
H	6.409426	-0.963169	0.549108
H	-1.659329	4.027811	0.802026
H	-0.456901	4.652343	-0.327553
H	-0.349044	2.986652	0.223751
H	-2.313168	5.338406	-1.959260
H	-3.530075	4.738817	-0.834124
H	-3.484775	4.143455	-2.502514
H	-0.888004	-2.499015	-0.764261
H	0.871598	1.617669	2.335010
H	1.249630	-4.086020	1.214161
H	0.900942	-3.387866	2.807877
H	-0.251981	-3.178065	1.471349
H	2.757269	4.454942	1.446200
H	2.440480	3.661317	3.001851
H	1.106663	3.952034	1.859148

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	1.330127
F2	C28	1.337391
F3	C28	1.333730
O4	C20	1.320258
O4	C13	1.438179
O5	C23	1.319847
O5	C15	1.445593
O6	C29	1.427251
O6	C26	1.328603
O7	C27	1.323014
O7	C30	1.427082
O8	C26	1.216210
N9	C23	1.324594
N9	C20	1.314968
N10	C25	1.326628
N10	C23	1.321313
C11	C12	1.400259
C11	C13	1.498142
C11	C14	1.389558
C12	C17	1.483521
C12	C16	1.390441
C13	H32	1.091324
C13	H31	1.089240
C14	H33	1.083258
C14	C18	1.388182
C15	H34	1.091390
C15	C22	1.512204
C15	C21	1.514409
C16	H35	1.082781
C16	C19	1.388407
C17	C27	1.345086
C17	C26	1.463581
C18	C19	1.386234
C18	H36	1.081933
C19	H37	1.082207
C20	C24	1.401391
C21	H39	1.090208
C21	H40	1.089244
C21	H38	1.091058
C22	H41	1.089627
C22	H43	1.090134
C22	H42	1.090965
C24	C25	1.370299
C24	H44	1.079777
C25	C28	1.507267
C27	H45	1.087536
C29	H46	1.086596
C29	H47	1.090676
C29	H48	1.089353
C30	H49	1.086506
C30	H50	1.090529
C30	H51	1.090621

Solvation input


CPCM Dielectric	-0.04769954Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.12995252	Eh
Nuclear Repulsion	3188.38821955	Eh
Electronic Energy	-4748.51817207	Eh
One Electron Energy	-8481.17592765	Eh
Two Electron Energy	3732.65775558	Eh
Potential Energy	-3114.13181019	Eh
Kinetic Energy	1554.00185767	Eh
Virial Ratio	2.00394343
Dispersion correction	-0.029657403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.68629	-25.56819	3.11811
y	34.46319	-32.36205	2.10114
z	0.27965	-0.86001	-0.58036
μ [Debye]			9.67026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.12995252	Eh
Final Single Point Energy	-1560.15960992
CPCM Dielectric	-0.04769954	Eh
Nuclear Repulsion	3188.38821955	Eh
Dispersion correction	-0.029657403	Eh

Report data

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