oxyfluorfen_CONF17_gas

Title:	oxyfluorfen_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362969
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_CONF17_gas
Cl	-1.473853	-1.275198	3.036826
F	-5.498306	0.716701	0.418089
F	-4.607399	1.566610	-1.349057
F	-5.410939	-0.421105	-1.408903
O	0.284519	-1.686826	0.775299
O	3.077750	2.000825	-0.479197
O	6.149409	-0.380405	-0.676705
O	5.192370	1.145097	-1.837227
N	5.176982	0.233266	-1.050952
C	1.456018	-1.164240	0.325210
C	2.839168	0.706207	-0.312805
C	-0.898670	-1.135810	0.413320
C	1.616472	0.200147	0.124374
C	3.888103	-0.201728	-0.537656
C	-3.395852	-0.111520	-0.249245
C	2.502082	-2.051739	0.128885
C	3.718995	-1.552475	-0.288912
C	-1.850275	-0.913897	1.401308
C	-1.205573	-0.845731	-0.911017
C	-3.099233	-0.409666	1.070043
C	-2.445440	-0.335833	-1.240373
C	2.064718	2.955512	-0.208902
C	-4.735287	0.439068	-0.640649
C	2.649410	4.324285	-0.463067
H	0.791791	0.868144	0.330201
H	2.362714	-3.109000	0.302581
H	4.549890	-2.225055	-0.446227
H	-0.470886	-1.030074	-1.684064
H	-3.820861	-0.247505	1.857887
H	-2.666456	-0.119504	-2.276996
H	1.197869	2.779913	-0.856145
H	1.728779	2.868050	0.830775
H	2.984057	4.424211	-1.494419
H	1.893828	5.086156	-0.274458
H	3.496478	4.518570	0.193131

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	1.716727
F2	C23	1.334243
F3	C23	1.337740
F4	C23	1.336644
O5	C10	1.359443
O5	C12	1.354468
O6	C11	1.326892
O6	C22	1.417999
O7	N9	1.209242
O8	N9	1.204118
N9	C14	1.453926
C10	C13	1.388392
C10	C16	1.385802
C11	C14	1.405407
C11	C13	1.393631
C12	C19	1.390037
C12	C18	1.389575
C13	H25	1.081057
C14	C17	1.383831
C15	C21	1.391378
C15	C23	1.500143
C15	C20	1.384700
C16	C17	1.380107
C16	H26	1.080460
C17	H27	1.080508
C18	C20	1.387041
C19	C21	1.380486
C19	H28	1.082289
C20	H29	1.080621
C21	H30	1.081773
C22	H32	1.096099
C22	C24	1.509968
C22	H31	1.095986
C24	H34	1.089461
C24	H33	1.088881
C24	H35	1.088975

Total SCF energy

	Value	Units
Total Energy	-1693.65130847	Eh
Nuclear Repulsion	2190.39996594	Eh
Electronic Energy	-3884.05127441	Eh
One Electron Energy	-6680.10508614	Eh
Two Electron Energy	2796.05381172	Eh
Potential Energy	-3382.09979703	Eh
Kinetic Energy	1688.44848856	Eh
Virial Ratio	2.00308142
Dispersion correction	-0.015982776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.72737	-28.88712	-1.15975
y	12.55730	-12.41280	0.14450
z	-5.12179	5.34417	0.22238
μ [Debye]			3.02394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.65130847	Eh
Final Single Point Energy	-1693.66729125
Nuclear Repulsion	2190.39996594	Eh
Dispersion correction	-0.015982776	Eh

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