Flometoquin_CONF346_gas

Title:	Flometoquin_CONF346_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348816
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_CONF346_gas
F	7.135234	-0.966529	-2.135910
F	6.395836	-2.517065	-0.838337
F	5.204582	-1.857808	-2.491732
O	-2.864096	2.114760	1.846499
O	0.671843	-1.461186	1.594632
O	-2.078428	3.959100	2.583577
O	5.534919	-0.465375	-0.788554
O	-2.324524	3.727047	0.359526
N	-4.051086	-0.568792	-1.063929
C	-2.446476	0.140400	0.597123
C	-2.899066	-0.758403	-0.389533
C	-4.456373	1.437269	0.198922
C	-4.794597	0.465797	-0.794872
C	-3.274014	1.253136	0.856346
C	-1.224725	-0.109974	1.252266
C	-0.934325	-2.150451	-0.052511
C	-2.121137	-1.896542	-0.687583
C	-0.501211	-1.220560	0.925664
C	-6.065572	0.626588	-1.586911
C	-5.356295	2.601567	0.478144
C	-0.122113	-3.371164	-0.361091
C	-6.254332	-0.406097	-2.684113
C	1.842904	-1.175354	0.968573
C	1.921721	-0.475388	-0.229491
C	3.003297	-1.616590	1.595418
C	-2.408313	3.321019	1.478566
C	3.159232	-0.254035	-0.813125
C	4.236404	-1.382894	1.015525
C	4.305412	-0.715387	-0.196372
C	-1.579269	5.280616	2.416068
C	6.050959	-1.441229	-1.549917
H	-0.855366	0.558860	2.018215
H	-2.499060	-2.574933	-1.442041
H	-6.917691	0.590294	-0.898979
H	-6.089731	1.633901	-2.015153
H	-6.405119	2.316976	0.412999
H	-5.201951	3.009687	1.475344
H	-5.190526	3.407089	-0.239777
H	0.832610	-3.119157	-0.826488
H	0.102015	-3.941288	0.540926
H	-0.658920	-4.024779	-1.046040
H	-5.442047	-0.370415	-3.408110
H	-6.283853	-1.416364	-2.280985
H	-7.189450	-0.221720	-3.212666
H	1.031637	-0.104298	-0.719307
H	2.932588	-2.146287	2.536006
H	3.225734	0.286899	-1.747539
H	5.138243	-1.718721	1.508825
H	-2.314579	5.928712	1.939222
H	-0.663505	5.291845	1.825482
H	-1.369906	5.645399	3.417264

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	1.320750
F2	C31	1.335181
F3	C31	1.333007
O4	C14	1.375075
O4	C26	1.340960
O5	C23	1.358320
O5	C18	1.371669
O6	C30	1.422541
O6	C26	1.317961
O7	C29	1.387398
O7	C31	1.340993
O8	C26	1.193369
N9	C11	1.348300
N9	C13	1.302142
C10	C14	1.410743
C10	C11	1.409317
C10	C15	1.408749
C11	C17	1.410449
C12	C14	1.365315
C12	C20	1.497803
C12	C13	1.430308
C13	C19	1.506173
C15	H32	1.081870
C15	C18	1.365116
C16	C21	1.498349
C16	C18	1.417431
C16	C17	1.369784
C17	H33	1.082704
C19	C22	1.518526
C19	H34	1.095753
C19	H35	1.094831
C20	H37	1.088481
C20	H38	1.091676
C20	H36	1.088700
C21	H39	1.091603
C21	H41	1.088361
C21	H40	1.090371
C22	H44	1.089866
C22	H43	1.088128
C22	H42	1.088693
C23	C24	1.389792
C23	C25	1.390732
C24	C27	1.386023
C24	H45	1.081609
C25	C28	1.382549
C25	H46	1.081797
C27	C29	1.380927
C27	H47	1.081740
C28	C29	1.385288
C28	H48	1.081406
C30	H51	1.085953
C30	H49	1.089996
C30	H50	1.089744

Total SCF energy

	Value	Units
Total Energy	-1581.00260378	Eh
Nuclear Repulsion	3032.95593706	Eh
Electronic Energy	-4613.95854084	Eh
One Electron Energy	-8194.68985133	Eh
Two Electron Energy	3580.73131049	Eh
Potential Energy	-3155.86063349	Eh
Kinetic Energy	1574.85802971	Eh
Virial Ratio	2.00390167
Dispersion correction	-0.024755886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.46386	57.46753	-0.99633
y	13.40835	-12.52273	0.88562
z	3.19073	-2.40989	0.78084
μ [Debye]			3.92682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00260378	Eh
Final Single Point Energy	-1581.02735967
Nuclear Repulsion	3032.95593706	Eh
Dispersion correction	-0.024755886	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License