ipflufenoquin_CONF32_gas

Title:	ipflufenoquin_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380572
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF32_gas
C	4.636650	-0.505536	-0.970073
C	3.884934	-1.597599	-1.417079
C	2.561838	-1.697584	-1.080751
C	1.953162	-0.710206	-0.281591
C	4.071491	0.469924	-0.196515
C	2.712783	0.390237	0.172955
C	0.097319	0.232344	0.896708
N	2.191116	1.368336	0.941442
C	0.595256	-0.759471	0.106871
F	5.924315	-0.417048	-1.306847
H	4.367780	-2.349913	-2.026050
H	1.977967	-2.541460	-1.424574
F	4.799800	1.497958	0.211321
C	0.942279	1.312768	1.297639
O	-1.171795	0.292822	1.363703
H	-0.018640	-1.587832	-0.224227
C	0.386527	2.425412	2.126272
H	-0.412410	2.939683	1.589505
H	1.176177	3.137576	2.349859
H	-0.037216	2.062316	3.063526
C	-2.999433	-0.180799	-0.117737
C	-3.959881	-1.134999	-0.448151
F	-4.905330	-0.858841	-1.356015
C	-4.025070	-2.398477	0.110772
H	-4.801268	-3.078431	-0.212812
C	-3.109047	-2.754183	1.080313
H	-3.150540	-3.734139	1.535028
C	-2.148436	-1.840928	1.475045
H	-1.433099	-2.084711	2.249332
C	-2.104312	-0.586900	0.886311
C	-2.919582	1.242363	-0.704448
C	-3.660466	1.444570	-2.029469
C	-3.479532	2.223208	0.324443
H	-3.395132	2.435270	-2.399742
H	-4.741417	1.412672	-1.929541
H	-3.368922	0.716178	-2.788772
H	-3.427385	3.241636	-0.063640
H	-2.929454	2.189472	1.263154
H	-4.523652	1.993933	0.535276
O	-1.566346	1.598155	-0.910649
H	-1.233049	1.118967	-1.674910

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.399104
C1	F10	1.333915
C1	C5	1.367230
C2	H11	1.081648
C2	C3	1.368830
C3	H12	1.082241
C3	C4	1.408566
C4	C9	1.413237
C4	C6	1.412307
C5	F13	1.324242
C5	C6	1.410300
C6	N8	1.348846
C7	O15	1.353659
C7	C9	1.362160
C7	C14	1.428992
N8	C14	1.299830
C9	H16	1.082902
C14	C17	1.494480
O15	C30	1.367992
C17	H19	1.086607
C17	H18	1.091281
C17	H20	1.090799
C21	C30	1.405088
C21	C22	1.393604
C21	C31	1.541427
C22	C24	1.383120
C22	F23	1.339535
C24	H25	1.081447
C24	C26	1.380447
C26	C28	1.382976
C26	H27	1.081111
C28	C30	1.386052
C28	H29	1.081969
C31	C33	1.527815
C31	O40	1.414339
C31	C32	1.531495
C32	H36	1.091831
C32	H34	1.090409
C32	H35	1.086029
C33	H37	1.091111
C33	H39	1.089589
C33	H38	1.088532
O40	H41	0.961667

Total SCF energy

	Value	Units
Total Energy	-1238.49679667	Eh
Nuclear Repulsion	2220.56655811	Eh
Electronic Energy	-3459.06335478	Eh
One Electron Energy	-6107.97056052	Eh
Two Electron Energy	2648.90720574	Eh
Potential Energy	-2472.08799613	Eh
Kinetic Energy	1233.59119946	Eh
Virial Ratio	2.00397668
Dispersion correction	-0.021886786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.49854	27.68067	-1.81787
y	5.11204	-6.41346	-1.30143
z	2.54092	-2.78607	-0.24515
μ [Debye]			5.71676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49679667	Eh
Final Single Point Energy	-1238.51868345
Nuclear Repulsion	2220.56655811	Eh
Dispersion correction	-0.021886786	Eh

Report data

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