fluopyram_CONF122_water

Title:	fluopyram_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422497
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_CONF122_water
Cl	-0.957137	-0.815952	-2.047751
F	4.304042	-1.221247	1.070183
F	4.872294	-1.230858	-1.010069
F	5.859627	0.076256	0.369584
F	-4.218036	2.691315	0.800996
F	-5.405405	1.734517	-0.710583
F	-5.761614	1.305129	1.368613
O	2.064477	-1.937911	-0.630473
N	0.869347	-1.107068	1.095394
N	-2.800629	-1.490649	1.388218
C	-0.945728	-2.699556	0.451053
C	0.185484	-2.340720	1.418148
C	-1.958972	-1.602462	0.364887
C	2.280412	0.379997	-0.145515
C	1.736723	-1.000165	0.082178
C	3.653536	0.636888	-0.225052
C	-2.024034	-0.694844	-0.694589
C	-3.812728	0.418914	0.399934
C	-2.952677	0.327572	-0.682083
C	1.385395	1.422055	-0.355750
C	4.100992	1.914952	-0.530658
C	-3.697807	-0.519135	1.412918
C	4.666966	-0.437555	0.046754
C	1.837021	2.696046	-0.667931
C	3.195562	2.940292	-0.762276
C	-4.804564	1.534022	0.467579
H	-0.537938	-2.948406	-0.525948
H	-1.432127	-3.597177	0.834786
H	-0.212370	-2.229183	2.424348
H	0.900674	-3.162734	1.447334
H	0.654794	-0.289608	1.643500
H	-2.996674	1.030587	-1.503435
H	0.320571	1.241840	-0.290665
H	5.158318	2.131682	-0.586285
H	-4.346316	-0.497224	2.279141
H	1.124363	3.491181	-0.838401
H	3.559592	3.928853	-1.005219

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	1.727421
F2	C23	1.339139
F3	C23	1.337297
F4	C23	1.338156
F5	C26	1.339593
F6	C26	1.337637
F7	C26	1.334241
O8	C15	1.222564
N9	H31	1.007320
N9	C15	1.338049
N9	C12	1.446975
N10	C22	1.322641
N10	C13	1.329697
C11	H28	1.090669
C11	C12	1.530907
C11	H27	1.087543
C11	C13	1.495895
C12	H29	1.087735
C12	H30	1.089980
C13	C17	1.396600
C14	C16	1.399210
C14	C20	1.389654
C14	C15	1.500763
C16	C21	1.388186
C16	C23	1.501781
C17	C19	1.381256
C18	C22	1.385381
C18	C26	1.493914
C18	C19	1.385205
C19	H32	1.082028
C20	H33	1.081926
C20	C24	1.387255
C21	H34	1.080743
C21	C25	1.387362
C22	H35	1.082306
C24	C25	1.383543
C24	H36	1.081287
C25	H37	1.081107

Solvation input


CPCM Dielectric	-0.03690617Eh
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	-1860.56391721	Eh
Nuclear Repulsion	2594.74879590	Eh
Electronic Energy	-4455.31271311	Eh
One Electron Energy	-7722.79828928	Eh
Two Electron Energy	3267.48557617	Eh
Potential Energy	-3715.38353553	Eh
Kinetic Energy	1854.81961832	Eh
Virial Ratio	2.00309696
Dispersion correction	-0.020366734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.66969	-5.02270	-1.35300
y	-2.92059	4.91759	1.99700
z	4.65216	-3.66248	0.98968
μ [Debye]			6.62726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.56391721	Eh
Final Single Point Energy	-1860.58428394
CPCM Dielectric	-0.03690617	Eh
Nuclear Repulsion	2594.7487959	Eh
Dispersion correction	-0.020366734	Eh

Report data

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