fluopyram_CONF153_water

Title:	fluopyram_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422490
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_CONF153_water
Cl	-1.610016	-2.173393	0.018494
F	4.588243	-1.607974	-1.505166
F	3.698059	0.279364	-2.039118
F	5.825637	0.025765	-2.135795
F	-7.035435	0.667117	0.504405
F	-6.399431	0.913327	-1.531323
F	-6.660443	-1.062292	-0.721675
O	2.035036	-1.084622	-0.004366
N	1.496450	1.082567	0.354572
N	-2.998582	1.400314	0.965751
C	-0.758465	0.532667	1.223261
C	0.098300	0.951156	0.022124
C	-2.184909	0.358941	0.809920
C	3.734170	0.370324	0.806261
C	2.345594	0.047926	0.335789
C	4.864838	0.179682	0.006993
C	-2.659156	-0.822271	0.238796
C	-4.798088	0.172573	0.009238
C	-3.976504	-0.926711	-0.165654
C	3.894572	0.807958	2.115165
C	6.128809	0.424333	0.527647
C	-4.259869	1.316895	0.579361
C	4.740984	-0.281924	-1.415182
C	5.159624	1.038647	2.635398
C	6.276756	0.846282	1.840884
C	-6.224796	0.165348	-0.433903
H	-0.361602	-0.388574	1.651164
H	-0.708578	1.304525	1.990782
H	-0.005112	0.232197	-0.790094
H	-0.242966	1.913172	-0.356205
H	1.831038	1.983657	0.656414
H	-4.339198	-1.846496	-0.603716
H	3.025355	0.952659	2.743502
H	7.011802	0.293887	-0.082321
H	-4.863310	2.203092	0.735252
H	5.267098	1.368006	3.659797
H	7.266934	1.027975	2.235220

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	1.724749
F2	C23	1.337847
F3	C23	1.338668
F4	C23	1.338069
F5	C26	1.337658
F6	C26	1.339515
F7	C26	1.334054
O8	C15	1.222627
N9	C12	1.443126
N9	H31	1.007482
N9	C15	1.338611
N10	C13	1.330716
N10	C22	1.321779
C11	C12	1.533594
C11	C13	1.495250
C11	H28	1.089652
C11	H27	1.090544
C12	H30	1.088609
C12	H29	1.089630
C13	C17	1.395118
C14	C16	1.397707
C14	C15	1.501142
C14	C20	1.389418
C16	C21	1.388725
C16	C23	1.500334
C17	C19	1.381989
C18	C19	1.383479
C18	C26	1.493962
C18	C22	1.387153
C19	H32	1.081411
C20	C24	1.387161
C20	H33	1.082259
C21	C25	1.387271
C21	H34	1.081089
C22	H35	1.083415
C24	H36	1.081398
C24	C25	1.384283
C25	H37	1.081187

Solvation input


CPCM Dielectric	-0.03707511Eh
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	-1860.56451971	Eh
Nuclear Repulsion	2454.56946119	Eh
Electronic Energy	-4315.13398090	Eh
One Electron Energy	-7443.09087225	Eh
Two Electron Energy	3127.95689135	Eh
Potential Energy	-3715.37935112	Eh
Kinetic Energy	1854.81483141	Eh
Virial Ratio	2.00309987
Dispersion correction	-0.017667250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.71967	-19.97669	0.74298
y	12.15440	-9.95161	2.20279
z	17.97643	-16.09128	1.88516
μ [Debye]			7.60764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.56451971	Eh
Final Single Point Energy	-1860.58218696
CPCM Dielectric	-0.03707511	Eh
Nuclear Repulsion	2454.56946119	Eh
Dispersion correction	-0.017667250	Eh

Report data

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