fluopyram_CONF129_water

Title:	fluopyram_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422493
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_CONF129_water
Cl	-0.801636	-0.223073	2.206522
F	5.885823	-0.157440	-1.028095
F	5.062308	-1.136286	0.690303
F	4.209920	-1.473955	-1.261076
F	-4.598809	2.579184	-0.253609
F	-5.739963	1.162481	-1.404902
F	-5.942426	1.227895	0.735676
O	2.193468	-1.742755	0.823576
N	0.833008	-1.186432	-0.890522
N	-2.914937	-1.699167	-0.793547
C	-0.919258	-2.609119	0.190073
C	0.113946	-2.441394	-0.925714
C	-1.976584	-1.552213	0.136961
C	2.424108	0.429362	-0.115117
C	1.813898	-0.938322	-0.015208
C	3.802010	0.621502	-0.263281
C	-1.999780	-0.440476	0.981512
C	-3.955233	0.329151	-0.123634
C	-2.993685	0.510252	0.857205
C	1.597942	1.538838	0.014574
C	4.325361	1.907398	-0.258100
C	-3.873211	-0.797032	-0.925961
C	4.735351	-0.538066	-0.460157
C	2.126047	2.821585	0.026743
C	3.491252	3.005120	-0.102410
C	-5.060681	1.323566	-0.268118
H	-1.395040	-3.580173	0.047205
H	-0.422446	-2.635500	1.157512
H	0.820364	-3.270259	-0.876668
H	-0.376614	-2.500173	-1.894945
H	0.585603	-0.478499	-1.563008
H	-3.009597	1.369369	1.515169
H	0.530038	1.406859	0.124124
H	5.386469	2.072060	-0.381120
H	-4.600517	-0.990421	-1.703860
H	1.467419	3.671707	0.139273
H	3.914213	4.000058	-0.093717

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	1.727270
F2	C23	1.338288
F3	C23	1.337283
F4	C23	1.339193
F5	C26	1.337951
F6	C26	1.334035
F7	C26	1.339489
O8	C15	1.222597
N9	H31	1.007281
N9	C15	1.337863
N9	C12	1.446796
N10	C13	1.329642
N10	C22	1.322751
C11	H28	1.087868
C11	C13	1.495931
C11	H27	1.090745
C11	C12	1.529909
C12	H30	1.087894
C12	H29	1.090160
C13	C17	1.396339
C14	C16	1.399101
C14	C20	1.389355
C14	C15	1.500966
C16	C21	1.388327
C16	C23	1.501494
C17	C19	1.381008
C18	C26	1.493905
C18	C19	1.385430
C18	C22	1.385187
C19	H32	1.082244
C20	H33	1.081591
C20	C24	1.387257
C21	H34	1.080832
C21	C25	1.387433
C22	H35	1.082359
C24	H36	1.081278
C24	C25	1.383528
C25	H37	1.081144

Solvation input


CPCM Dielectric	-0.03648102Eh
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	-1860.56427474	Eh
Nuclear Repulsion	2574.89624481	Eh
Electronic Energy	-4435.46051955	Eh
One Electron Energy	-7683.08889458	Eh
Two Electron Energy	3247.62837502	Eh
Potential Energy	-3715.38100511	Eh
Kinetic Energy	1854.81673038	Eh
Virial Ratio	2.00309871
Dispersion correction	-0.019967626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.83253	-6.15730	-1.32478
y	-2.68346	4.58085	1.89738
z	-3.94559	2.73023	-1.21536
μ [Debye]			6.64388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.56427474	Eh
Final Single Point Energy	-1860.58424236
CPCM Dielectric	-0.03648102	Eh
Nuclear Repulsion	2574.89624481	Eh
Dispersion correction	-0.019967626	Eh

Report data

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