fluopimomide_CONF5_gas

Title:	fluopimomide_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396840
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_CONF5_gas
Cl	3.756781	3.050377	-0.213579
F	-3.391389	1.377865	-2.306809
F	-1.820913	-0.351946	1.765201
F	-4.067959	-1.787452	2.018122
F	-5.606320	-0.086841	-2.088154
F	5.773266	-1.998829	1.583564
F	5.287464	-2.996221	-0.257799
F	6.660122	-1.334075	-0.258328
O	-5.972316	-1.753612	0.141910
O	-1.529628	2.695342	-0.407858
N	-0.164584	0.902809	-0.369560
N	2.056532	-0.500306	-0.152820
C	1.036199	1.687484	-0.366415
C	2.242160	0.807075	-0.207993
C	-2.544875	0.561166	-0.274901
C	-1.369983	1.497469	-0.356803
C	3.526280	1.348511	-0.125954
C	4.392929	-0.855701	0.079872
C	-3.543075	0.615828	-1.233452
C	-2.743920	-0.277839	0.808909
C	4.613584	0.513178	0.022993
C	-4.899493	-0.971664	-0.020696
C	-3.900085	-1.021415	0.947759
C	-4.691340	-0.144779	-1.121450
C	3.089802	-1.314938	-0.013979
C	5.534744	-1.803161	0.284336
C	-7.264535	-1.174075	0.024571
H	1.012461	2.425088	0.442144
H	1.130594	2.268581	-1.290616
H	-0.058178	-0.099874	-0.330906
H	5.609375	0.930534	0.087355
H	2.860236	-2.372713	0.018473
H	-7.298819	-0.171549	0.456638
H	-7.937370	-1.818145	0.586003
H	-7.602663	-1.131389	-1.010099

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	1.719639
F2	C19	1.325068
F3	C20	1.331138
F4	C23	1.326903
F5	C24	1.332314
F6	C26	1.335355
F7	C26	1.333585
F8	C26	1.334542
O9	C22	1.337472
O9	C27	1.421078
O10	C16	1.209542
N11	H30	1.009054
N11	C13	1.434435
N11	C16	1.344161
N12	C25	1.323083
N12	C14	1.321646
C13	C14	1.501519
C13	H29	1.095779
C13	H28	1.094710
C14	C17	1.396011
C15	C20	1.384988
C15	C16	1.504574
C15	C19	1.384995
C17	C21	1.379201
C18	C26	1.497741
C18	C25	1.384863
C18	C21	1.387715
C19	C24	1.381876
C20	C23	1.381630
C21	H31	1.081632
C22	C23	1.392550
C22	C24	1.392381
C25	H32	1.082886
C27	H34	1.087538
C27	H35	1.089355
C27	H33	1.092207

Total SCF energy

	Value	Units
Total Energy	-1995.65916043	Eh
Nuclear Repulsion	2619.68072372	Eh
Electronic Energy	-4615.33988415	Eh
One Electron Energy	-7960.70146544	Eh
Two Electron Energy	3345.36158128	Eh
Potential Energy	-3985.30109526	Eh
Kinetic Energy	1989.64193483	Eh
Virial Ratio	2.00302428
Dispersion correction	-0.015853937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.29196	19.45158	0.15962
y	2.59136	-3.09937	-0.50801
z	-1.13953	1.10221	-0.03732
μ [Debye]			1.35682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.65916043	Eh
Final Single Point Energy	-1995.67501437
Nuclear Repulsion	2619.68072372	Eh
Dispersion correction	-0.015853937	Eh

Report data

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