oxyfluorfen_CONF16_gas

Title:	oxyfluorfen_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362970
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_CONF16_gas
Cl	-1.577505	-1.348267	3.026409
F	-4.967445	1.590356	-0.386364
F	-5.080632	0.128407	-1.959604
F	-5.777497	-0.358481	0.019393
O	0.267397	-1.587183	0.828322
O	3.135341	2.024170	-0.463835
O	5.219302	1.133839	-1.835787
O	6.132464	-0.461893	-0.736388
N	5.179273	0.199226	-1.077877
C	1.439815	-1.100983	0.341422
C	2.864097	0.734703	-0.306800
C	-0.920732	-1.077780	0.430534
C	1.634978	0.259234	0.146602
C	3.882238	-0.202369	-0.556927
C	-3.457808	-0.202878	-0.292591
C	2.452705	-2.017905	0.113697
C	3.676257	-1.550378	-0.321536
C	-1.920710	-0.950723	1.391727
C	-1.196531	-0.749981	-0.889496
C	-3.185167	-0.523456	1.029932
C	-2.458237	-0.310492	-1.249063
C	2.145173	2.998887	-0.179301
C	-4.825593	0.288074	-0.659295
C	2.755020	4.357894	-0.424738
H	0.832137	0.946328	0.374614
H	2.284404	-3.072029	0.280914
H	4.483418	-2.245839	-0.500942
H	-0.427124	-0.855170	-1.643179
H	-3.947838	-0.445745	1.792766
H	-2.654089	-0.071205	-2.284659
H	1.271117	2.846206	-0.822531
H	1.813869	2.910122	0.861684
H	3.608822	4.530742	0.228661
H	3.085347	4.462045	-1.456983
H	2.014191	5.131177	-0.224304

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	1.716979
F2	C23	1.338115
F3	C23	1.334669
F4	C23	1.335954
O5	C10	1.359421
O5	C12	1.352545
O6	C11	1.327011
O6	C22	1.418261
O7	N9	1.203965
O8	N9	1.209242
N9	C14	1.454293
C10	C13	1.387888
C10	C16	1.385118
C11	C13	1.393692
C11	C14	1.406157
C12	C19	1.387803
C12	C18	1.392836
C13	H25	1.081037
C14	C17	1.383823
C15	C23	1.498780
C15	C21	1.387646
C15	C20	1.387865
C16	C17	1.380250
C16	H26	1.080493
C17	H27	1.080445
C18	C20	1.382861
C19	H28	1.082169
C19	C21	1.383597
C20	H29	1.081491
C21	H30	1.080775
C22	H32	1.096034
C22	C24	1.509653
C22	H31	1.095915
C24	H35	1.089481
C24	H34	1.088804
C24	H33	1.088937

Total SCF energy

	Value	Units
Total Energy	-1693.65126803	Eh
Nuclear Repulsion	2184.25808473	Eh
Electronic Energy	-3877.90935277	Eh
One Electron Energy	-6667.83540115	Eh
Two Electron Energy	2789.92604838	Eh
Potential Energy	-3382.11000934	Eh
Kinetic Energy	1688.45874131	Eh
Virial Ratio	2.00307531
Dispersion correction	-0.015850055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.64169	-29.69663	-1.05494
y	13.61742	-13.39642	0.22099
z	-4.99286	5.19683	0.20396
μ [Debye]			2.78826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65126803	Eh
Final Single Point Energy	-1693.66711809
Nuclear Repulsion	2184.25808473	Eh
Dispersion correction	-0.015850055	Eh

Report data

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