fluopicolide_CONF22_gas

Title:	fluopicolide_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396919
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_CONF22_gas
Cl	0.309522	3.147096	1.897889
Cl	-4.580828	0.311748	-1.794261
Cl	-0.105915	-1.964468	0.124000
F	5.334823	-0.113459	0.586052
F	4.672719	0.358110	2.582203
F	4.014248	-1.451910	1.623804
O	-2.088620	0.830630	0.667434
N	-1.147882	1.019719	-1.385314
N	1.671266	0.865636	-1.030079
C	-0.334476	2.161570	-1.038079
C	0.911409	1.696358	-0.324690
C	1.240958	2.025908	0.985648
C	3.107268	0.555236	0.835966
C	-2.396094	-0.955786	-0.870561
C	2.346589	1.436875	1.579930
C	-1.873779	0.386403	-0.432920
C	2.731877	0.312795	-0.481150
C	4.288274	-0.160565	1.415213
C	-3.638158	-1.095518	-1.474488
C	-1.655725	-2.105504	-0.624485
C	-4.131525	-2.339490	-1.833381
C	-2.127714	-3.360166	-0.971987
C	-3.369459	-3.466923	-1.576186
H	-0.921275	2.853609	-0.440509
H	-0.052683	2.673095	-1.958577
H	-0.859961	0.485621	-2.188743
H	2.593007	1.671392	2.606180
H	3.307136	-0.353370	-1.114291
H	-5.100136	-2.422279	-2.305348
H	-1.531973	-4.238674	-0.769241
H	-3.747778	-4.442155	-1.850583

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	1.719540
Cl2	C19	1.723740
Cl3	C20	1.726856
F4	C18	1.336036
F5	C18	1.333674
F6	C18	1.336478
O7	C16	1.205933
N8	C10	1.444308
N8	H26	1.006806
N8	C16	1.354648
N9	C11	1.328554
N9	C17	1.315998
C10	C11	1.509164
C10	H25	1.090129
C10	H24	1.086435
C11	C12	1.390752
C12	C15	1.386561
C13	C15	1.381811
C13	C18	1.497556
C13	C17	1.390860
C14	C19	1.388156
C14	C16	1.505262
C14	C20	1.389443
C15	H27	1.081161
C17	H28	1.084235
C19	C21	1.385526
C20	C22	1.384813
C21	C23	1.384918
C21	H29	1.080654
C22	C23	1.385057
C22	H30	1.080643
C23	H31	1.081433

Total SCF energy

	Value	Units
Total Energy	-2403.33751243	Eh
Nuclear Repulsion	2403.98334209	Eh
Electronic Energy	-4807.32085451	Eh
One Electron Energy	-8091.70253708	Eh
Two Electron Energy	3284.38168257	Eh
Potential Energy	-4800.93235829	Eh
Kinetic Energy	2397.59484586	Eh
Virial Ratio	2.00239518
Dispersion correction	-0.018181942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.10545	13.03607	-0.06938
y	-4.41724	3.88392	-0.53331
z	-12.29323	11.09111	-1.20212
μ [Debye]			3.34740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.33751243	Eh
Final Single Point Energy	-2403.35569437
Nuclear Repulsion	2403.98334209	Eh
Dispersion correction	-0.018181942	Eh

Report data

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