Flometoquin_CONF391_gas

Title:	Flometoquin_CONF391_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348806
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Flometoquin_CONF391_gas
F	5.771076	-0.219705	2.147328
F	7.310420	-1.718653	1.971210
F	6.742037	-0.530374	0.264252
O	-2.423929	2.682103	-0.280313
O	0.830054	-0.878359	-1.732306
O	-2.139095	4.470781	-1.415599
O	5.409349	-2.125369	1.056926
O	-3.753477	3.047720	-2.069318
N	-4.158359	-0.973483	0.566407
C	-2.305091	0.310962	-0.303125
C	-2.929735	-0.912356	0.017141
C	-4.267037	1.430102	0.581576
C	-4.800343	0.130501	0.835727
C	-3.033785	1.480082	-0.006601
C	-1.017412	0.301726	-0.876939
C	-1.005846	-2.137532	-0.826810
C	-2.253115	-2.118835	-0.262495
C	-0.400343	-0.889782	-1.126942
C	-6.148620	-0.037804	1.480472
C	-5.035293	2.670214	0.924679
C	-0.304873	-3.424582	-1.138752
C	-6.036987	-0.105464	3.003011
C	1.930251	-1.164740	-0.989276
C	3.086235	-1.482208	-1.693864
C	1.942529	-1.148982	0.399936
C	-2.866495	3.374164	-1.341345
C	4.252131	-1.777602	-1.013444
C	3.113510	-1.450536	1.079136
C	4.258894	-1.762560	0.372107
C	-2.458871	5.359753	-2.479213
C	6.287689	-1.156765	1.350825
H	-0.508890	1.224969	-1.120666
H	-2.762679	-3.042754	-0.020099
H	-6.828570	0.763604	1.186239
H	-6.577276	-0.969165	1.110543
H	-4.382866	3.531788	1.054056
H	-5.755693	2.914530	0.141648
H	-5.588255	2.551407	1.854595
H	-0.972094	-4.270060	-0.982456
H	0.038064	-3.454355	-2.173163
H	0.571136	-3.574706	-0.505610
H	-5.396563	-0.935175	3.300022
H	-5.611171	0.807076	3.423015
H	-7.015594	-0.254754	3.459096
H	3.063982	-1.497601	-2.775267
H	1.051415	-0.901313	0.960940
H	5.147277	-2.039222	-1.560925
H	3.123696	-1.452134	2.160786
H	-2.337703	4.882477	-3.451415
H	-1.761226	6.187373	-2.391489
H	-3.479295	5.733323	-2.395045

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C31	1.333937
F2	C31	1.321580
F3	C31	1.333956
O4	C14	1.375390
O4	C26	1.341865
O5	C18	1.371303
O5	C23	1.358139
O6	C30	1.422604
O6	C26	1.318026
O7	C29	1.387139
O7	C31	1.340168
O8	C26	1.192999
N9	C11	1.347200
N9	C13	1.305166
C10	C11	1.410410
C10	C14	1.409171
C10	C15	1.409775
C11	C17	1.411241
C12	C14	1.367246
C12	C20	1.498604
C12	C13	1.427575
C13	C19	1.503953
C15	C18	1.364905
C15	H32	1.081839
C16	C21	1.498389
C16	C18	1.419011
C16	C17	1.369117
C17	H33	1.082607
C19	H35	1.089966
C19	C22	1.528125
C19	H34	1.091403
C20	H36	1.088443
C20	H37	1.091698
C20	H38	1.088405
C21	H39	1.088322
C21	H40	1.090183
C21	H41	1.091237
C22	H43	1.091078
C22	H42	1.089394
C22	H44	1.089942
C23	C25	1.389356
C23	C24	1.390514
C24	C27	1.381862
C24	H45	1.081741
C25	C28	1.386883
C25	H46	1.081735
C27	H47	1.081419
C27	C29	1.385649
C28	H48	1.081699
C28	C29	1.381721
C30	H49	1.089794
C30	H51	1.089910
C30	H50	1.085983

Total SCF energy

	Value	Units
Total Energy	-1581.00198521	Eh
Nuclear Repulsion	3014.85326564	Eh
Electronic Energy	-4595.85525086	Eh
One Electron Energy	-8158.41006595	Eh
Two Electron Energy	3562.55481509	Eh
Potential Energy	-3155.84955400	Eh
Kinetic Energy	1574.84756879	Eh
Virial Ratio	2.00390794
Dispersion correction	-0.024900884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.51044	60.62060	-0.88984
y	7.96423	-7.12552	0.83871
z	-2.82573	2.59838	-0.22734
μ [Debye]			3.16139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00198521	Eh
Final Single Point Energy	-1581.0268861
Nuclear Repulsion	3014.85326564	Eh
Dispersion correction	-0.024900884	Eh

Report data

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