fluopimomide_CONF10_gas

Title:	fluopimomide_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396846
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H8ClF7N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
fluopimomide_CONF10_gas
Cl	3.848645	3.043758	0.227741
F	-2.658690	0.705673	2.455819
F	-2.517591	0.704433	-2.226015
F	-4.616698	-0.976146	-2.293124
F	-4.708855	-1.017834	2.411273
F	6.010058	-1.872603	1.275448
F	4.910185	-3.157115	-0.057661
F	6.261016	-1.677770	-0.849976
O	-5.742809	-1.894099	-0.053145
O	-1.557889	2.906415	0.284120
N	-0.194944	1.117077	0.056567
N	1.939425	-0.389631	0.008423
C	1.034773	1.853200	0.107875
C	2.199742	0.902315	0.082582
C	-2.541973	0.741793	0.116736
C	-1.392323	1.717050	0.160261
C	3.519052	1.358266	0.143768
C	4.254015	-0.905177	0.075168
C	-3.136990	0.303278	1.283018
C	-3.059834	0.292795	-1.084063
C	4.555813	0.449844	0.143022
C	-4.730914	-1.024576	0.051768
C	-4.138219	-0.569196	-1.124547
C	-4.200574	-0.579692	1.259987
C	2.923728	-1.275516	0.003064
C	5.361305	-1.913794	0.108344
C	-6.940344	-1.631191	0.666506
H	1.084162	2.466342	1.014026
H	1.111572	2.555133	-0.729223
H	-0.117472	0.113063	-0.013913
H	5.578835	0.799320	0.195988
H	2.626713	-2.314150	-0.060347
H	-6.904152	-2.033311	1.678905
H	-7.739664	-2.127661	0.120729
H	-7.160223	-0.561937	0.711525

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	C17	1.719467
F2	C19	1.328968
F3	C20	1.329484
F4	C23	1.326696
F5	C24	1.332583
F6	C26	1.335930
F7	C26	1.333009
F8	C26	1.335502
O9	C27	1.421657
O9	C22	1.338286
O10	C16	1.207204
N11	H30	1.009462
N11	C13	1.434125
N11	C16	1.343293
N12	C25	1.324263
N12	C14	1.319996
C13	C14	1.503986
C13	H29	1.095144
C13	H28	1.095213
C14	C17	1.397216
C15	C20	1.382641
C15	C16	1.508216
C15	C19	1.380780
C17	C21	1.378443
C18	C26	1.498166
C18	C25	1.382756
C18	C21	1.389881
C19	C24	1.382526
C20	C23	1.381152
C21	H31	1.082364
C22	C23	1.393691
C22	C24	1.392471
C25	H32	1.082127
C27	H33	1.089937
C27	H34	1.087781
C27	H35	1.092556

Total SCF energy

	Value	Units
Total Energy	-1995.65879520	Eh
Nuclear Repulsion	2624.16795134	Eh
Electronic Energy	-4619.82674654	Eh
One Electron Energy	-7969.53142359	Eh
Two Electron Energy	3349.70467705	Eh
Potential Energy	-3985.29720086	Eh
Kinetic Energy	1989.63840566	Eh
Virial Ratio	2.00302587
Dispersion correction	-0.015939067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.54936	18.86074	0.31138
y	1.64843	-2.33334	-0.68491
z	1.80820	-1.59242	0.21578
μ [Debye]			1.98946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.6587952	Eh
Final Single Point Energy	-1995.67473427
Nuclear Repulsion	2624.16795134	Eh
Dispersion correction	-0.015939067	Eh

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