fluopicolide_CONF15_gas

Title:	fluopicolide_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396921
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_CONF15_gas
Cl	1.036494	3.815384	1.205497
Cl	-4.491211	0.317221	-2.360229
Cl	-0.866404	-2.367182	0.569593
F	5.433161	-0.321541	0.632932
F	5.172151	0.893096	2.391242
F	4.328540	-1.087046	2.310194
O	-2.753834	0.688587	0.564623
N	-1.168834	0.655377	-1.063830
N	1.385351	0.208873	-0.347461
C	-0.430479	1.789783	-0.590963
C	0.907584	1.397750	-0.013968
C	1.630491	2.245448	0.821916
C	3.296525	0.564136	1.019771
C	-2.735742	-1.145568	-0.936340
C	2.833915	1.824339	1.355333
C	-2.224959	0.156925	-0.379768
C	2.537221	-0.203448	0.146745
C	4.566229	0.014128	1.591921
C	-3.807828	-1.170734	-1.819759
C	-2.200868	-2.359911	-0.525237
C	-4.334728	-2.364129	-2.284656
C	-2.710625	-3.566493	-0.976792
C	-3.780931	-3.558568	-1.854933
H	-1.033993	2.298069	0.159964
H	-0.276712	2.509337	-1.401846
H	-0.708653	0.049144	-1.722704
H	3.384041	2.472972	2.022542
H	2.865438	-1.188621	-0.165568
H	-5.169726	-2.355466	-2.970545
H	-2.277148	-4.497372	-0.640318
H	-4.188597	-4.495228	-2.209578

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	1.721821
Cl2	C19	1.724277
Cl3	C20	1.726123
F4	C18	1.335629
F5	C18	1.333657
F6	C18	1.336038
O7	C16	1.205922
N8	H26	1.006678
N8	C16	1.353438
N8	C10	1.433753
N9	C17	1.319490
N9	C11	1.323974
C10	H25	1.094958
C10	C11	1.508982
C10	H24	1.089254
C11	C12	1.392799
C12	C15	1.382062
C13	C18	1.497335
C13	C17	1.388489
C13	C15	1.383735
C14	C16	1.505709
C14	C19	1.389399
C14	C20	1.389145
C15	H27	1.080986
C17	H28	1.084358
C19	C21	1.384899
C20	C22	1.385494
C21	H29	1.080620
C21	C23	1.384932
C22	H30	1.080580
C22	C23	1.384467
C23	H31	1.081340

Total SCF energy

	Value	Units
Total Energy	-2403.33974986	Eh
Nuclear Repulsion	2332.94947128	Eh
Electronic Energy	-4736.28922114	Eh
One Electron Energy	-7949.36043270	Eh
Two Electron Energy	3213.07121156	Eh
Potential Energy	-4800.93771621	Eh
Kinetic Energy	2397.59796635	Eh
Virial Ratio	2.00239481
Dispersion correction	-0.016640412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.03245	15.45291	0.42045
y	-6.75106	6.25867	-0.49239
z	-10.67415	9.55513	-1.11902
μ [Debye]			3.28614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.33974986	Eh
Final Single Point Energy	-2403.35639027
Nuclear Repulsion	2332.94947128	Eh
Dispersion correction	-0.016640412	Eh

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