fluopicolide_CONF26_gas

Title:	fluopicolide_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396917
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_CONF26_gas
Cl	0.343251	3.222642	1.787558
Cl	-4.569532	0.320550	-1.785992
Cl	-0.141641	-2.085805	0.079161
F	5.458991	0.578110	1.098432
F	4.304002	-0.032906	2.806215
F	4.481117	-1.336247	1.100004
O	-2.043608	0.770397	0.643647
N	-1.124597	0.936709	-1.419842
N	1.677385	0.764340	-1.006158
C	-0.313335	2.083648	-1.087252
C	0.928164	1.642246	-0.350417
C	1.267990	2.050089	0.935845
C	3.126946	0.561461	0.863521
C	-2.414267	-1.010677	-0.883453
C	2.375743	1.494097	1.555206
C	-1.849658	0.318349	-0.457686
C	2.739932	0.238938	-0.431646
C	4.345946	-0.061071	1.472585
C	-3.670733	-1.114600	-1.465099
C	-1.709796	-2.182064	-0.636067
C	-4.214094	-2.345100	-1.797410
C	-2.231300	-3.423834	-0.958965
C	-3.487442	-3.495101	-1.537951
H	-0.906816	2.787493	-0.509726
H	-0.024150	2.578840	-2.014807
H	-0.847650	0.395997	-2.222613
H	2.627574	1.787223	2.565043
H	3.300285	-0.474413	-1.024558
H	-5.193886	-2.399942	-2.249857
H	-1.662601	-4.319870	-0.754984
H	-3.905568	-4.460073	-1.790196

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	1.719139
Cl2	C19	1.723504
Cl3	C20	1.726247
F4	C18	1.336941
F5	C18	1.334587
F6	C18	1.335351
O7	C16	1.206192
N8	C10	1.443687
N8	H26	1.006733
N8	C16	1.354189
N9	C11	1.327421
N9	C17	1.317239
C10	C11	1.509663
C10	H25	1.090505
C10	H24	1.086809
C11	C12	1.391505
C12	C15	1.385587
C13	C18	1.498154
C13	C17	1.389697
C13	C15	1.382948
C14	C19	1.388459
C14	C16	1.505447
C14	C20	1.389110
C15	H27	1.081255
C17	H28	1.083702
C19	C21	1.385569
C20	C22	1.384999
C21	C23	1.384863
C21	H29	1.080606
C22	C23	1.384990
C22	H30	1.080698
C23	H31	1.081493

Total SCF energy

	Value	Units
Total Energy	-2403.33778045	Eh
Nuclear Repulsion	2393.85111245	Eh
Electronic Energy	-4797.18889290	Eh
One Electron Energy	-8071.46044733	Eh
Two Electron Energy	3274.27155442	Eh
Potential Energy	-4800.92821644	Eh
Kinetic Energy	2397.59043599	Eh
Virial Ratio	2.00239713
Dispersion correction	-0.017956716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.60926	13.47459	-0.13467
y	-5.06413	4.51339	-0.55074
z	-12.27279	11.04991	-1.22289
μ [Debye]			3.42615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.33778045	Eh
Final Single Point Energy	-2403.35573716
Nuclear Repulsion	2393.85111245	Eh
Dispersion correction	-0.017956716	Eh

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