fluopyram_CONF68_water

Title:	fluopyram_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422483
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF68_water
Cl	-3.582353	-3.004499	-1.296498
F	3.849653	-0.653979	1.385738
F	4.426547	1.330608	1.962579
F	2.350312	0.859161	1.702713
F	-5.409942	1.588272	0.446932
F	-4.554129	1.368978	2.406407
F	-3.684862	2.748380	1.008134
O	3.254022	-2.171730	-1.407762
N	1.449327	-1.206091	-0.426684
N	-1.157630	-0.424243	0.437290
C	-0.632526	-2.551673	-0.615547
C	0.755995	-2.407207	-0.015242
C	-1.614066	-1.499281	-0.195058
C	3.206484	0.191224	-1.259041
C	2.643757	-1.182108	-1.018370
C	3.664031	1.037767	-0.246132
C	-2.980748	-1.624084	-0.456730
C	-3.355353	0.461700	0.608843
C	-3.865115	-0.646572	-0.049542
C	3.327472	0.593227	-2.584087
C	4.207261	2.275849	-0.570072
C	-1.989917	0.528340	0.827032
C	3.575592	0.642908	1.198130
C	3.860075	1.832346	-2.902309
C	4.299892	2.674478	-1.893621
C	-4.253325	1.543754	1.113447
H	-0.571063	-2.569828	-1.707751
H	-1.014623	-3.533092	-0.325556
H	0.692805	-2.428780	1.074180
H	1.349318	-3.267828	-0.313428
H	1.011129	-0.339776	-0.152557
H	-4.922836	-0.755851	-0.247152
H	2.989055	-0.063465	-3.374750
H	4.570593	2.939128	0.202261
H	-1.538680	1.374025	1.330851
H	3.936047	2.135189	-3.937656
H	4.723366	3.640223	-2.131980

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	C17	1.724147
F2	C23	1.338739
F3	C23	1.334705
F4	C23	1.342639
F5	C26	1.335660
F6	C26	1.338946
F7	C26	1.336175
O8	C15	1.226133
N9	H31	1.008794
N9	C15	1.333166
N9	C12	1.446608
N10	C22	1.323637
N10	C13	1.328121
C11	H28	1.092372
C11	H27	1.094083
C11	C13	1.499253
C11	C12	1.519614
C12	H29	1.091466
C12	H30	1.087021
C13	C17	1.397093
C14	C15	1.503537
C14	C20	1.389961
C14	C16	1.397129
C16	C21	1.390282
C16	C23	1.499876
C17	C19	1.379651
C18	C19	1.386216
C18	C22	1.384364
C18	C26	1.493928
C19	H32	1.081557
C20	H33	1.082090
C20	C24	1.385766
C21	H34	1.080947
C21	C25	1.385376
C22	H35	1.082881
C24	C25	1.385668
C24	H36	1.081401
C25	H37	1.081115

Solvation input


CPCM Dielectric	-0.03202845Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1860.56334996	Eh
Nuclear Repulsion	2529.72810914	Eh
Electronic Energy	-4390.29145909	Eh
One Electron Energy	-7592.43230661	Eh
Two Electron Energy	3202.14084752	Eh
Potential Energy	-3715.38270965	Eh
Kinetic Energy	1854.81935969	Eh
Virial Ratio	2.00309679
Dispersion correction	-0.018058691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.07359	-19.55575	-1.48216
y	-5.35012	6.55449	1.20438
z	-15.48190	14.77082	-0.71109
μ [Debye]			5.17988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.56334996	Eh
Final Single Point Energy	-1860.58140865
CPCM Dielectric	-0.03202845	Eh
Nuclear Repulsion	2529.72810914	Eh
Dispersion correction	-0.018058691	Eh

Report data

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