fluopicolide_CONF37_water

Title:	fluopicolide_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396859
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF37_water
Cl	0.260631	0.540248	2.315106
Cl	-1.826854	-2.274904	1.482947
Cl	-3.918115	0.438861	-2.661844
F	5.717228	0.605916	-0.580114
F	5.682598	2.176874	0.886718
F	5.415453	0.130299	1.496599
O	-2.945887	0.897620	0.713273
N	-1.162501	0.567525	-0.655603
N	1.858345	1.943020	-1.009886
C	-0.469707	1.810037	-0.395217
C	0.980252	1.572168	-0.086220
C	1.401898	0.988648	1.106656
C	3.641926	1.165778	0.355401
C	-2.922098	-1.042671	-0.646161
C	2.747826	0.778860	1.338484
C	-2.341172	0.239932	-0.119871
C	3.150165	1.751587	-0.800457
C	5.116464	1.013052	0.542214
C	-2.776036	-2.241801	0.039272
C	-3.697274	-1.044481	-1.799307
C	-3.365575	-3.411429	-0.409414
C	-4.298391	-2.198667	-2.271652
C	-4.126224	-3.379424	-1.567243
H	-0.960890	2.324495	0.428906
H	-0.531539	2.459635	-1.268633
H	-0.786464	-0.026868	-1.380605
H	3.077399	0.328463	2.264951
H	3.813823	2.079571	-1.591259
H	-3.236538	-4.334812	0.137471
H	-4.894709	-2.178133	-3.172947
H	-4.592034	-4.287121	-1.924983

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	C12	1.721599
Cl2	C19	1.728074
Cl3	C20	1.730042
F4	C18	1.336524
F5	C18	1.339281
F6	C18	1.333978
O7	C16	1.221623
N8	H26	1.010116
N8	C16	1.335512
N8	C10	1.446237
N9	C17	1.322613
N9	C11	1.327305
C10	C11	1.501480
C10	H25	1.090255
C10	H24	1.088626
C11	C12	1.393282
C12	C15	1.381766
C13	C17	1.386005
C13	C15	1.384042
C13	C18	1.494151
C14	C16	1.503172
C14	C20	1.389477
C14	C19	1.388908
C15	H27	1.081581
C17	H28	1.083228
C19	C21	1.384523
C20	C22	1.384412
C21	H29	1.080912
C21	C23	1.385705
C22	H30	1.080902
C22	C23	1.385648
C23	H31	1.081143

Solvation input


CPCM Dielectric	-0.03601072Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2403.35524225	Eh
Nuclear Repulsion	2340.15541911	Eh
Electronic Energy	-4743.51066135	Eh
One Electron Energy	-7963.84178509	Eh
Two Electron Energy	3220.33112374	Eh
Potential Energy	-4800.91173735	Eh
Kinetic Energy	2397.55649510	Eh
Virial Ratio	2.00241861
Dispersion correction	-0.016756109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.86027	16.49356	0.63329
y	-4.35649	2.71524	-1.64125
z	-9.29814	7.79159	-1.50656
μ [Debye]			5.88715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35524225	Eh
Final Single Point Energy	-2403.37199835
CPCM Dielectric	-0.03601072	Eh
Nuclear Repulsion	2340.15541911	Eh
Dispersion correction	-0.016756109	Eh

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