ipflufenoquin_CONF40_gas

Title:	ipflufenoquin_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380567
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_CONF40_gas
C	4.590868	-0.899050	-0.553190
C	3.756764	-2.011368	-0.715138
C	2.423655	-1.914857	-0.421963
C	1.884814	-0.700559	0.046538
C	4.095459	0.293507	-0.103598
C	2.726911	0.421450	0.213052
C	0.091019	0.681465	0.814304
N	2.279595	1.610061	0.666028
C	0.517948	-0.532188	0.363721
F	5.886979	-1.013732	-0.844148
H	4.187144	-2.936547	-1.073941
H	1.777324	-2.773505	-0.547591
F	4.892335	1.341368	0.038313
C	1.022383	1.755541	0.962680
O	-1.187141	0.987959	1.140522
H	-0.161319	-1.367810	0.249008
C	0.557954	3.082730	1.472727
H	0.100406	2.994550	2.459038
H	-0.193271	3.523661	0.815467
H	1.405976	3.758858	1.538171
C	-2.906158	-0.151554	-0.111666
C	-3.825156	-1.201954	-0.039473
F	-4.569961	-1.501166	-1.124085
C	-4.026512	-2.002221	1.063631
H	-4.770751	-2.785761	1.025801
C	-3.268933	-1.772300	2.198211
H	-3.413679	-2.377682	3.081924
C	-2.320830	-0.769876	2.185613
H	-1.707384	-0.573346	3.054703
C	-2.146027	0.013034	1.050895
C	-2.830016	0.695684	-1.402519
C	-2.117222	2.040376	-1.264843
C	-2.120832	-0.120359	-2.489155
H	-2.505456	2.632668	-0.438117
H	-2.302512	2.594433	-2.185090
H	-1.039644	1.941537	-1.163254
H	-2.622934	-1.065146	-2.700978
H	-1.096136	-0.350474	-2.195306
H	-2.080481	0.453876	-3.416046
O	-4.135563	1.062016	-1.795749
H	-4.605505	0.291336	-2.120465

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	F10	1.333309
C1	C2	1.399717
C1	C5	1.367390
C2	C3	1.368373
C2	H11	1.081630
C3	C4	1.408674
C3	H12	1.082036
C4	C6	1.412713
C4	C9	1.413250
C5	C6	1.410518
C5	F13	1.324071
C6	N8	1.348360
C7	C14	1.429368
C7	C9	1.363175
C7	O15	1.354271
N8	C14	1.299903
C9	H16	1.082971
C14	C17	1.495752
O15	C30	1.370392
C17	H19	1.091215
C17	H18	1.090842
C17	H20	1.086542
C21	C22	1.397537
C21	C31	1.545934
C21	C30	1.398727
C22	C24	1.377610
C22	F23	1.349313
C24	C26	1.383496
C24	H25	1.081322
C26	C28	1.379823
C26	H27	1.080920
C28	H29	1.081784
C28	C30	1.389636
C31	C33	1.532855
C31	C32	1.528145
C31	O40	1.411836
C32	H34	1.088582
C32	H35	1.090030
C32	H36	1.086860
C33	H38	1.090551
C33	H39	1.091101
C33	H37	1.090687
O40	H41	0.959288

Total SCF energy

	Value	Units
Total Energy	-1238.49770384	Eh
Nuclear Repulsion	2217.14845287	Eh
Electronic Energy	-3455.64615671	Eh
One Electron Energy	-6100.50447806	Eh
Two Electron Energy	2644.85832134	Eh
Potential Energy	-2472.07184555	Eh
Kinetic Energy	1233.57414171	Eh
Virial Ratio	2.00399130
Dispersion correction	-0.022119081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.62835	22.42732	-1.20103
y	4.84570	-6.25109	-1.40539
z	-1.53362	1.89310	0.35948
μ [Debye]			4.78697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49770384	Eh
Final Single Point Energy	-1238.51982292
Nuclear Repulsion	2217.14845287	Eh
Dispersion correction	-0.022119081	Eh

Report data

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