fluopimomide_CONF8_gas

Title:	fluopimomide_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396838
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_CONF8_gas
Cl	3.779411	3.077957	0.105483
F	-2.618517	0.542966	-2.024108
F	-2.517827	0.594059	2.658719
F	-4.608237	-1.110402	2.728801
F	-4.704609	-1.167929	-1.965536
F	5.031452	-2.992215	-0.764661
F	6.370433	-1.347592	-1.157761
F	6.083414	-2.044591	0.854126
O	-5.712280	-2.054422	0.419813
O	-1.582576	2.779964	0.224475
N	-0.182609	1.007597	0.323376
N	2.003713	-0.434185	0.133890
C	1.026069	1.778203	0.282289
C	2.216782	0.869430	0.156425
C	-2.527922	0.597029	0.316235
C	-1.392613	1.588953	0.281785
C	3.512407	1.380173	0.056681
C	4.326339	-0.847018	-0.135459
C	-3.105310	0.142102	-0.854047
C	-3.053212	0.166441	1.519603
C	4.577913	0.517929	-0.094049
C	-4.697361	-1.173607	0.383102
C	-4.123984	-0.706605	1.560369
C	-4.173599	-0.734313	-0.828168
C	3.016355	-1.275432	-0.005029
C	5.457259	-1.816291	-0.302625
C	-7.008160	-1.471338	0.388988
H	1.130480	2.398695	1.179136
H	1.009651	2.476825	-0.560472
H	-0.083190	0.003258	0.338054
H	5.581240	0.911742	-0.186960
H	2.760527	-2.327296	-0.019217
H	-7.167744	-0.796243	1.233228
H	-7.720563	-2.289957	0.455207
H	-7.184070	-0.925376	-0.540901

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	1.719344
F2	C19	1.329173
F3	C20	1.329315
F4	C23	1.327700
F5	C24	1.328006
F6	C26	1.333261
F7	C26	1.335973
F8	C26	1.335015
O9	C27	1.421352
O9	C22	1.344338
O10	C16	1.207426
N11	H30	1.009354
N11	C13	1.434024
N11	C16	1.343062
N12	C25	1.323797
N12	C14	1.321105
C13	H28	1.095558
C13	C14	1.503166
C13	H29	1.094801
C14	C17	1.396228
C15	C20	1.381821
C15	C19	1.381990
C15	C16	1.507988
C17	C21	1.378944
C18	C26	1.498804
C18	C25	1.384416
C18	C21	1.388555
C19	C24	1.382033
C20	C23	1.382181
C21	H31	1.081844
C22	C24	1.390856
C22	C23	1.390255
C25	H32	1.082620
C27	H35	1.092571
C27	H33	1.092685
C27	H34	1.087217

Total SCF energy

	Value	Units
Total Energy	-1995.65901316	Eh
Nuclear Repulsion	2623.00886332	Eh
Electronic Energy	-4618.66787648	Eh
One Electron Energy	-7967.12657942	Eh
Two Electron Energy	3348.45870294	Eh
Potential Energy	-3985.30682418	Eh
Kinetic Energy	1989.64781102	Eh
Virial Ratio	2.00302124
Dispersion correction	-0.015984326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.92396	19.30197	0.37801
y	2.32301	-2.79461	-0.47160
z	1.38735	-1.36012	0.02723
μ [Debye]			1.53782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.65901316	Eh
Final Single Point Energy	-1995.67499749
Nuclear Repulsion	2623.00886332	Eh
Dispersion correction	-0.015984326	Eh

Report data

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