Flometoquin_CONF338_gas

Title:	Flometoquin_CONF338_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348819
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_CONF338_gas
F	5.211732	-3.135889	1.871295
F	6.089025	-3.020995	-0.080625
F	7.237539	-2.442213	1.650401
O	-2.607521	2.890651	0.386648
O	1.019848	0.089582	-1.695260
O	-2.451179	4.880902	-0.377042
O	5.658242	-1.131322	1.009773
O	-3.936843	3.491082	-1.337702
N	-3.950132	-1.018926	0.370288
C	-2.239957	0.607574	-0.148858
C	-2.732711	-0.712629	-0.123806
C	-4.313609	1.298895	0.900815
C	-4.704905	-0.076703	0.858615
C	-3.090610	1.602778	0.376229
C	-0.955396	0.857969	-0.670758
C	-0.686300	-1.515763	-1.163548
C	-1.932705	-1.750852	-0.645289
C	-0.213060	-0.179340	-1.157417
C	-6.055434	-0.476692	1.392852
C	-5.224438	2.342064	1.471004
C	0.149198	-2.619893	-1.736960
C	-6.392773	-1.946102	1.212521
C	2.127415	-0.225742	-0.974675
C	3.333219	-0.242715	-1.667597
C	2.102010	-0.507298	0.385512
C	-3.089282	3.738394	-0.535214
C	4.505761	-0.556731	-1.007146
C	3.280682	-0.825609	1.043845
C	4.471947	-0.856396	0.345109
C	-2.821021	5.929426	-1.264835
C	6.033920	-2.414374	1.105768
H	-0.545021	1.858787	-0.687476
H	-2.343506	-2.752415	-0.628780
H	-6.106102	-0.216812	2.456043
H	-6.820728	0.142772	0.913895
H	-5.741956	1.976529	2.356550
H	-4.686804	3.241028	1.765666
H	-5.985871	2.634121	0.745117
H	-0.428027	-3.540050	-1.805870
H	0.508078	-2.373482	-2.736542
H	1.027448	-2.826855	-1.122663
H	-5.676115	-2.586102	1.723481
H	-7.383687	-2.152842	1.616599
H	-6.388420	-2.229955	0.161639
H	3.344040	-0.013242	-2.724717
H	1.174540	-0.479981	0.941391
H	5.445226	-0.564556	-1.543019
H	3.264266	-1.035427	2.104646
H	-3.872511	6.195081	-1.155716
H	-2.631941	5.659978	-2.303829
H	-2.201962	6.778870	-0.991727

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	1.335144
F2	C31	1.333624
F3	C31	1.321400
O4	C14	1.375536
O4	C26	1.341861
O5	C23	1.358446
O5	C18	1.371735
O6	C30	1.422801
O6	C26	1.318150
O7	C29	1.387321
O7	C31	1.340362
O8	C26	1.193109
N9	C11	1.349096
N9	C13	1.302279
C10	C11	1.409386
C10	C14	1.410588
C10	C15	1.408962
C11	C17	1.410624
C12	C14	1.365014
C12	C20	1.497640
C12	C13	1.430791
C13	C19	1.506429
C15	H32	1.081815
C15	C18	1.365251
C16	C21	1.498653
C16	C17	1.370177
C16	C18	1.417752
C17	H33	1.082663
C19	H35	1.094902
C19	H34	1.095664
C19	C22	1.518382
C20	H37	1.088123
C20	H38	1.091783
C20	H36	1.088868
C21	H40	1.090265
C21	H41	1.091566
C21	H39	1.088405
C22	H43	1.089922
C22	H42	1.088246
C22	H44	1.088552
C23	C25	1.389254
C23	C24	1.390824
C24	H45	1.081794
C24	C27	1.381903
C25	H46	1.081641
C25	C28	1.387080
C27	C29	1.385473
C27	H47	1.081580
C28	C29	1.381409
C28	H48	1.081477
C30	H51	1.085991
C30	H50	1.089891
C30	H49	1.090005

Total SCF energy

	Value	Units
Total Energy	-1581.00253373	Eh
Nuclear Repulsion	3017.06456550	Eh
Electronic Energy	-4598.06709923	Eh
One Electron Energy	-8162.92001836	Eh
Two Electron Energy	3564.85291912	Eh
Potential Energy	-3155.84243266	Eh
Kinetic Energy	1574.83989893	Eh
Virial Ratio	2.00391318
Dispersion correction	-0.024707375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.13152	59.24366	-0.88786
y	14.93361	-13.73394	1.19968
z	-4.56741	4.50857	-0.05885
μ [Debye]			3.79654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00253373	Eh
Final Single Point Energy	-1581.02724111
Nuclear Repulsion	3017.0645655	Eh
Dispersion correction	-0.024707375	Eh

Report data

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