oxyfluorfen_CONF21_gas

Title:	oxyfluorfen_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362965
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_CONF21_gas
Cl	-1.429413	-1.125591	3.017651
F	-5.202350	1.319063	0.252314
F	-4.825129	0.949674	-1.837673
F	-5.672697	-0.592569	-0.601074
O	0.298414	-1.604536	0.756063
O	3.100860	1.928198	-0.902991
O	5.977311	-0.632050	-1.461325
O	5.655476	1.301798	-0.598882
N	5.296387	0.191702	-0.895132
C	1.479403	-1.113358	0.298282
C	2.885124	0.688624	-0.478450
C	-0.887133	-1.069157	0.382652
C	1.640709	0.217665	-0.057623
C	3.955683	-0.219882	-0.511180
C	-3.402574	-0.091405	-0.283373
C	2.537117	-2.008982	0.247357
C	3.768478	-1.548268	-0.166664
C	-1.830605	-0.822503	1.376554
C	-1.212988	-0.826004	-0.944040
C	-3.085424	-0.344395	1.043796
C	-2.464239	-0.337137	-1.276460
C	2.088138	2.918444	-0.825939
C	-4.778605	0.400573	-0.621858
C	1.918196	3.472733	0.574166
H	0.794398	0.887040	-0.001099
H	2.393899	-3.041145	0.532896
H	4.605515	-2.229315	-0.220527
H	-0.487708	-1.029596	-1.721108
H	-3.800795	-0.161408	1.834040
H	-2.696304	-0.156862	-2.316384
H	2.427755	3.703764	-1.499802
H	1.141653	2.542623	-1.229361
H	2.859039	3.877532	0.944153
H	1.185935	4.280325	0.559369
H	1.570037	2.724153	1.285480

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	1.716396
F2	C23	1.336922
F3	C23	1.334872
F4	C23	1.336474
O5	C12	1.353362
O5	C10	1.358512
O6	C11	1.327901
O6	C22	1.418496
O7	N9	1.209462
O8	N9	1.203753
N9	C14	1.454066
C10	C13	1.387195
C10	C16	1.386901
C11	C13	1.395517
C11	C14	1.404475
C12	C19	1.387594
C12	C18	1.392415
C13	H25	1.080509
C14	C17	1.385044
C15	C21	1.388193
C15	C23	1.500025
C15	C20	1.387792
C16	C17	1.378376
C16	H26	1.080465
C17	H27	1.080443
C18	C20	1.383433
C19	C21	1.383880
C19	H28	1.082273
C20	H29	1.081538
C21	H30	1.080646
C22	H31	1.089109
C22	C24	1.515391
C22	H32	1.095365
C24	H34	1.090243
C24	H33	1.089008
C24	H35	1.089750

Total SCF energy

	Value	Units
Total Energy	-1693.64885125	Eh
Nuclear Repulsion	2202.19479528	Eh
Electronic Energy	-3895.84364653	Eh
One Electron Energy	-6703.63576416	Eh
Two Electron Energy	2807.79211764	Eh
Potential Energy	-3382.10219289	Eh
Kinetic Energy	1688.45334164	Eh
Virial Ratio	2.00307708
Dispersion correction	-0.016529953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.96819	-27.23720	-1.26901
y	10.42704	-10.25150	0.17554
z	-3.79539	3.87729	0.08190
μ [Debye]			3.26293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.64885125	Eh
Final Single Point Energy	-1693.6653812
Nuclear Repulsion	2202.19479528	Eh
Dispersion correction	-0.016529953	Eh

Report data

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