oxyfluorfen_CONF12_gas

Title:	oxyfluorfen_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362972
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11ClF3NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
oxyfluorfen_CONF12_gas
Cl	-1.715183	-1.202944	-2.722510
F	-5.830587	0.399269	1.292359
F	-5.857443	-1.552379	0.391444
F	-5.069124	-1.289347	2.380359
O	-0.058398	0.394173	-0.984012
O	4.500765	1.531526	-0.769332
O	5.692800	0.724890	1.415709
O	5.138573	-1.272043	1.948369
N	4.928895	-0.205595	1.417029
C	1.125852	0.217417	-0.346156
C	3.455220	0.862508	-0.302275
C	-1.242183	0.079504	-0.405587
C	2.175657	0.978221	-0.838907
C	3.640622	-0.038408	0.764249
C	-3.769591	-0.478653	0.606955
C	1.316612	-0.689110	0.687472
C	2.583844	-0.805195	1.224715
C	-2.153963	-0.652721	-1.156756
C	-1.600902	0.526420	0.860446
C	-3.417812	-0.923873	-0.655775
C	-2.856024	0.246511	1.365126
C	4.354358	2.368610	-1.905050
C	-5.138002	-0.737084	1.164500
C	5.716864	2.916724	-2.253665
H	1.971110	1.653290	-1.657405
H	0.512444	-1.306736	1.061066
H	2.759735	-1.512606	2.021960
H	-0.898012	1.105794	1.444996
H	-4.109129	-1.490146	-1.263386
H	-3.117576	0.606383	2.351273
H	3.943771	1.798211	-2.745887
H	3.657680	3.184947	-1.683753
H	6.135077	3.489929	-1.427860
H	6.412625	2.117402	-2.504156
H	5.633991	3.575847	-3.117138

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	C18	1.716642
F2	C23	1.336907
F3	C23	1.334135
F4	C23	1.337181
O5	C10	1.356669
O5	C12	1.354599
O6	C22	1.418450
O6	C11	1.326232
O7	N9	1.203892
O8	N9	1.209793
N9	C14	1.453864
C10	C16	1.388008
C10	C13	1.386981
C11	C14	1.408367
C11	C13	1.392352
C12	C19	1.389695
C12	C18	1.389874
C13	H25	1.080508
C14	C17	1.384475
C15	C21	1.391147
C15	C23	1.500064
C15	C20	1.384361
C16	C17	1.381297
C16	H26	1.080611
C17	H27	1.080263
C18	C20	1.386297
C19	C21	1.381442
C19	H28	1.082325
C20	H29	1.080637
C21	H30	1.081852
C22	H32	1.095782
C22	C24	1.509432
C22	H31	1.095876
C24	H34	1.088919
C24	H35	1.089448
C24	H33	1.088770

Total SCF energy

	Value	Units
Total Energy	-1693.65132078	Eh
Nuclear Repulsion	2151.97459934	Eh
Electronic Energy	-3845.62592012	Eh
One Electron Energy	-6603.44543438	Eh
Two Electron Energy	2757.81951426	Eh
Potential Energy	-3382.09709337	Eh
Kinetic Energy	1688.44577259	Eh
Virial Ratio	2.00308304
Dispersion correction	-0.015435451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.43444	-40.13015	-0.69571
y	16.47580	-15.53190	0.94390
z	-7.21178	6.22992	-0.98186
μ [Debye]			3.88738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65132078	Eh
Final Single Point Energy	-1693.66675623
Nuclear Repulsion	2151.97459934	Eh
Dispersion correction	-0.015435451	Eh

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