fluopyram_CONF125_water

Title:	fluopyram_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422494
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_CONF125_water
Cl	-0.780649	-0.270265	2.232928
F	5.855427	-0.116895	-1.027483
F	5.037741	-1.098258	0.691862
F	4.205958	-1.466004	-1.263269
F	-4.479358	2.511976	-0.731603
F	-5.941316	0.981077	-1.117356
F	-5.587961	1.656642	0.895623
O	2.185483	-1.758020	0.807570
N	0.806937	-1.230103	-0.901040
N	-2.919201	-1.716695	-0.764093
C	-0.928578	-2.648859	0.208939
C	0.095316	-2.489475	-0.916924
C	-1.975897	-1.581661	0.162893
C	2.376631	0.413802	-0.141810
C	1.789119	-0.963211	-0.032013
C	3.751913	0.629239	-0.284260
C	-1.982456	-0.470050	1.008547
C	-3.929827	0.325975	-0.092690
C	-2.962242	0.494981	0.884771
C	1.530461	1.509900	-0.027493
C	4.251927	1.924386	-0.289582
C	-3.865573	-0.801396	-0.894509
C	4.707859	-0.514679	-0.465398
C	2.035296	2.802075	-0.025853
C	3.397615	3.008694	-0.150061
C	-4.989569	1.364613	-0.265274
H	-1.413572	-3.616162	0.071640
H	-0.422985	-2.677551	1.171670
H	0.806508	-3.313953	-0.863927
H	-0.402944	-2.561583	-1.881325
H	0.542522	-0.527752	-1.572927
H	-2.964068	1.354949	1.541856
H	0.464226	1.360803	0.077308
H	5.310449	2.107343	-0.408719
H	-4.597927	-0.986186	-1.669623
H	1.360875	3.641298	0.074316
H	3.802937	4.010981	-0.150221

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	1.727241
F2	C23	1.338314
F3	C23	1.337399
F4	C23	1.339224
F5	C26	1.339485
F6	C26	1.333779
F7	C26	1.338296
O8	C15	1.222181
N9	H31	1.007296
N9	C15	1.338328
N9	C12	1.446608
N10	C13	1.329421
N10	C22	1.323027
C11	H28	1.087795
C11	C13	1.495964
C11	H27	1.090754
C11	C12	1.530140
C12	H30	1.087903
C12	H29	1.090122
C13	C17	1.396729
C14	C20	1.389425
C14	C16	1.399323
C14	C15	1.501130
C16	C21	1.388326
C16	C23	1.501730
C17	C19	1.380792
C18	C19	1.385718
C18	C26	1.493856
C18	C22	1.384922
C19	H32	1.082270
C20	H33	1.081698
C20	C24	1.387291
C21	C25	1.387458
C21	H34	1.080803
C22	H35	1.082262
C24	C25	1.383485
C24	H36	1.081283
C25	H37	1.081141

Solvation input


CPCM Dielectric	-0.03644961Eh
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	-1860.56419722	Eh
Nuclear Repulsion	2580.42405886	Eh
Electronic Energy	-4440.98825608	Eh
One Electron Energy	-7694.13719935	Eh
Two Electron Energy	3253.14894326	Eh
Potential Energy	-3715.37935765	Eh
Kinetic Energy	1854.81516042	Eh
Virial Ratio	2.00309952
Dispersion correction	-0.020067226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.22101	-5.61845	-1.39743
y	-3.12394	4.96386	1.83991
z	-4.02303	2.81910	-1.20393
μ [Debye]			6.62212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.56419722	Eh
Final Single Point Energy	-1860.58426445
CPCM Dielectric	-0.03644961	Eh
Nuclear Repulsion	2580.42405886	Eh
Dispersion correction	-0.020067226	Eh

Report data

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