fluopicolide_CONF23_water

Title:	fluopicolide_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396867
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_CONF23_water
Cl	0.884305	3.011396	-0.833311
Cl	-5.010707	0.051776	-0.865031
Cl	0.106773	-1.603605	-0.870218
F	5.337122	0.811531	0.832037
F	4.851592	-0.404005	2.538644
F	4.516950	-1.158221	0.555787
O	-1.913111	1.339113	-1.347453
N	-1.765266	0.596489	0.793309
N	0.868792	0.512744	2.236528
C	-1.004474	1.706212	1.332659
C	0.464897	1.373502	1.307857
C	1.358787	1.857420	0.355438
C	3.058313	0.503253	1.317163
C	-2.497330	-0.911129	-0.911659
C	2.668904	1.413535	0.351176
C	-2.029806	0.458507	-0.512619
C	2.118647	0.084793	2.247776
C	4.444759	-0.057671	1.315532
C	-3.837283	-1.185315	-1.151127
C	-1.573647	-1.923944	-1.141433
C	-4.255379	-2.427920	-1.595529
C	-1.962402	-3.174875	-1.588853
C	-3.308394	-3.416213	-1.814170
H	-1.314074	1.862458	2.364014
H	-1.239701	2.612447	0.782776
H	-1.830006	-0.226772	1.374901
H	3.360963	1.779405	-0.395656
H	2.374134	-0.615412	3.033310
H	-5.303831	-2.623696	-1.771548
H	-1.228641	-3.949194	-1.763455
H	-3.624227	-4.388174	-2.167107

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	1.723345
Cl2	C19	1.728921
Cl3	C20	1.732047
F4	C18	1.336260
F5	C18	1.334715
F6	C18	1.339266
O7	C16	1.219029
N8	H26	1.010049
N8	C16	1.339578
N8	C10	1.449548
N9	C11	1.329084
N9	C17	1.321138
C10	C11	1.506772
C10	H25	1.085802
C10	H24	1.088098
C11	C12	1.392953
C12	C15	1.383278
C13	C17	1.387127
C13	C18	1.495617
C13	C15	1.383251
C14	C16	1.501238
C14	C19	1.388523
C14	C20	1.389885
C15	H27	1.081926
C17	H28	1.082878
C19	C21	1.384328
C20	C22	1.384248
C21	H29	1.081001
C21	C23	1.386112
C22	H30	1.080954
C22	C23	1.385895
C23	H31	1.081214

Solvation input


CPCM Dielectric	-0.03382399Eh
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	-2403.35333809	Eh
Nuclear Repulsion	2400.02804162	Eh
Electronic Energy	-4803.38137972	Eh
One Electron Energy	-8084.14182059	Eh
Two Electron Energy	3280.76044088	Eh
Potential Energy	-4800.90093800	Eh
Kinetic Energy	2397.54759991	Eh
Virial Ratio	2.00242153
Dispersion correction	-0.018077231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.54043	16.18128	-0.35916
y	-6.44421	4.70267	-1.74153
z	1.17339	0.01004	1.18343
μ [Debye]			5.42925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.35333809	Eh
Final Single Point Energy	-2403.37141533
CPCM Dielectric	-0.03382399	Eh
Nuclear Repulsion	2400.02804162	Eh
Dispersion correction	-0.018077231	Eh

Report data

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