Flometoquin_CONF374_gas

Title:	Flometoquin_CONF374_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348809
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_CONF374_gas
F	6.590871	-2.186511	-0.631356
F	5.686264	-1.373608	-2.397439
F	7.481822	-0.485823	-1.603031
O	-2.898769	1.984063	1.759176
O	0.698066	-1.533953	1.471998
O	-2.157039	3.876514	2.418182
O	5.646852	-0.174363	-0.523937
O	-2.472041	3.573207	0.212336
N	-4.141154	-0.810640	-1.019104
C	-2.467621	0.003501	0.522664
C	-2.939601	-0.931782	-0.421340
C	-4.554253	1.207849	0.223586
C	-4.916722	0.195959	-0.718228
C	-3.323434	1.086235	0.807327
C	-1.212821	-0.200279	1.132039
C	-0.913941	-2.251016	-0.154125
C	-2.133202	-2.044846	-0.742800
C	-0.474771	-1.300104	0.801314
C	-6.229420	0.254421	-1.450533
C	-5.467312	2.348542	0.559133
C	-0.077081	-3.452803	-0.469540
C	-6.224415	1.285869	-2.576605
C	1.884462	-1.190782	0.909661
C	3.023521	-1.551905	1.623104
C	2.005693	-0.507102	-0.293459
C	-2.501844	3.195519	1.343982
C	4.277020	-1.231518	1.138378
C	3.267508	-0.194832	-0.780564
C	4.393380	-0.555534	-0.065789
C	-1.706561	5.207202	2.193578
C	6.331191	-1.047471	-1.276086
H	-0.840144	0.485966	1.880813
H	-2.520964	-2.748469	-1.468451
H	-6.411490	-0.736154	-1.866032
H	-7.051191	0.462814	-0.761025
H	-5.272253	3.211500	-0.079871
H	-6.513052	2.078543	0.430226
H	-5.347163	2.669906	1.593046
H	0.147965	-4.027925	0.429285
H	-0.595208	-4.109011	-1.166144
H	0.877781	-3.178814	-0.921653
H	-6.066741	2.299402	-2.208057
H	-5.433493	1.067761	-3.293591
H	-7.173571	1.274594	-3.112304
H	2.918053	-2.078678	2.562082
H	1.130348	-0.206959	-0.854133
H	5.159599	-1.496014	1.704536
H	3.365304	0.347620	-1.711210
H	-0.809913	5.227635	1.574422
H	-1.478639	5.610859	3.175612
H	-2.476349	5.815964	1.719386

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	1.334362
F2	C31	1.334065
F3	C31	1.321474
O4	C26	1.340732
O4	C14	1.375664
O5	C18	1.371149
O5	C23	1.357028
O6	C26	1.317782
O6	C30	1.422711
O7	C31	1.340286
O7	C29	1.387942
O8	C26	1.193381
N9	C13	1.305861
N9	C11	1.347489
C10	C14	1.409171
C10	C11	1.410200
C10	C15	1.409747
C11	C17	1.411569
C12	C14	1.367647
C12	C13	1.429097
C12	C20	1.499149
C13	C19	1.504282
C15	H32	1.081889
C15	C18	1.365178
C16	C21	1.498036
C16	C18	1.417733
C16	C17	1.369541
C17	H33	1.082596
C19	H35	1.092775
C19	H34	1.089508
C19	C22	1.527072
C20	H36	1.091362
C20	H37	1.087699
C20	H38	1.089352
C21	H39	1.090549
C21	H41	1.091438
C21	H40	1.088265
C22	H44	1.089953
C22	H42	1.089926
C22	H43	1.089586
C23	C25	1.389105
C23	C24	1.391713
C24	C27	1.381617
C24	H45	1.081801
C25	C28	1.388150
C25	H46	1.081975
C27	C29	1.385825
C27	H47	1.081406
C28	H48	1.081628
C28	C29	1.381520
C30	H50	1.085946
C30	H51	1.089965
C30	H49	1.089839

Total SCF energy

	Value	Units
Total Energy	-1581.00203043	Eh
Nuclear Repulsion	3024.43483405	Eh
Electronic Energy	-4605.43686448	Eh
One Electron Energy	-8177.55531038	Eh
Two Electron Energy	3572.11844590	Eh
Potential Energy	-3155.83077994	Eh
Kinetic Energy	1574.82874951	Eh
Virial Ratio	2.00391997
Dispersion correction	-0.024893967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.50943	59.46244	-1.04699
y	14.08068	-13.24371	0.83697
z	1.82749	-1.10186	0.72564
μ [Debye]			3.87425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00203043	Eh
Final Single Point Energy	-1581.0269244
Nuclear Repulsion	3024.43483405	Eh
Dispersion correction	-0.024893967	Eh

Report data

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