Flometoquin_CONF214_gas

Title:	Flometoquin_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348836
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_CONF214_gas
F	6.750201	-1.413337	-0.015311
F	7.262636	0.275359	1.221732
F	5.938895	-1.257707	1.961549
O	-1.856551	2.177940	0.014565
O	0.523778	-2.240278	-0.900398
O	-0.955368	3.793190	-1.052132
O	5.275909	0.199155	0.414711
O	-2.765964	2.809966	-1.954686
N	-4.552982	-0.880949	0.672711
C	-2.337170	-0.145962	0.044244
C	-3.287061	-1.155205	0.304024
C	-4.065863	1.472403	0.585295
C	-4.936008	0.360664	0.803656
C	-2.786169	1.180584	0.200167
C	-1.031286	-0.499635	-0.352058
C	-1.632840	-2.859615	-0.210323
C	-2.898824	-2.505259	0.167314
C	-0.702037	-1.821611	-0.471562
C	-6.382997	0.566509	1.159260
C	-4.522030	2.889444	0.760936
C	-1.218960	-4.291964	-0.354650
C	-7.219143	0.972078	-0.053746
C	1.664939	-1.595504	-0.539880
C	1.866161	-1.077135	0.734243
C	2.673575	-1.525572	-1.490421
C	-1.944299	2.922751	-1.096462
C	3.081557	-0.496219	1.052214
C	3.891333	-0.950245	-1.168205
C	4.086005	-0.438529	0.102043
C	-0.866216	4.695235	-2.147723
C	6.284158	-0.546852	0.887651
H	-0.297993	0.268744	-0.558680
H	-3.643534	-3.262470	0.377044
H	-6.755747	-0.375520	1.559962
H	-6.492025	1.310849	1.951801
H	-3.716726	3.530425	1.118128
H	-4.883037	3.307902	-0.179994
H	-5.331747	2.965166	1.483059
H	-2.042178	-4.955876	-0.097397
H	-0.910721	-4.520730	-1.375423
H	-0.376359	-4.535649	0.293573
H	-7.154994	0.213331	-0.833165
H	-8.268308	1.084214	0.219769
H	-6.887517	1.916791	-0.484892
H	1.084612	-1.126132	1.480527
H	2.503400	-1.928840	-2.479516
H	3.242554	-0.083826	2.038936
H	4.675131	-0.885064	-1.910441
H	-0.715842	4.168502	-3.089855
H	-0.005144	5.324350	-1.942313
H	-1.758878	5.315345	-2.229439

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	1.335415
F2	C31	1.321007
F3	C31	1.333334
O4	C14	1.375993
O4	C26	1.340457
O5	C18	1.364480
O5	C23	1.359395
O6	C30	1.421954
O6	C26	1.318186
O7	C29	1.385739
O7	C31	1.340435
O8	C26	1.193483
N9	C11	1.346738
N9	C13	1.305932
C10	C11	1.410089
C10	C14	1.409126
C10	C15	1.409778
C11	C17	1.411405
C12	C14	1.367881
C12	C20	1.498981
C12	C13	1.428565
C13	C19	1.504195
C15	H32	1.082043
C15	C18	1.367592
C16	C21	1.497915
C16	C17	1.367806
C16	C18	1.418482
C17	H33	1.082566
C19	H34	1.089460
C19	C22	1.528074
C19	H35	1.092726
C20	H36	1.089476
C20	H38	1.087583
C20	H37	1.091230
C21	H41	1.090666
C21	H40	1.090561
C21	H39	1.088415
C22	H43	1.090015
C22	H42	1.089636
C22	H44	1.090113
C23	C25	1.387719
C23	C24	1.390175
C24	H45	1.081739
C24	C27	1.384109
C25	H46	1.081616
C25	C28	1.384832
C27	C29	1.383860
C27	H47	1.081484
C28	H48	1.081435
C28	C29	1.383214
C30	H49	1.089804
C30	H50	1.086013
C30	H51	1.089981

Total SCF energy

	Value	Units
Total Energy	-1581.00146588	Eh
Nuclear Repulsion	3039.53816100	Eh
Electronic Energy	-4620.53962689	Eh
One Electron Energy	-8207.80672637	Eh
Two Electron Energy	3587.26709948	Eh
Potential Energy	-3155.84478966	Eh
Kinetic Energy	1574.84332377	Eh
Virial Ratio	2.00391032
Dispersion correction	-0.024470551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.40446	62.95219	-0.45227
y	9.58558	-8.77836	0.80722
z	-7.21489	6.99708	-0.21781
μ [Debye]			2.41618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00146588	Eh
Final Single Point Energy	-1581.02593644
Nuclear Repulsion	3039.538161	Eh
Dispersion correction	-0.024470551	Eh

Report data

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