ipflufenoquin_CONF67_water

Title:	ipflufenoquin_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380495
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_CONF67_water
C	4.537668	-0.886289	0.866056
C	3.670583	-1.950146	1.135283
C	2.351397	-1.850610	0.784489
C	1.866361	-0.687646	0.151988
C	4.091987	0.255474	0.264253
C	2.741989	0.386889	-0.114987
C	0.140341	0.619266	-0.856058
N	2.341170	1.526222	-0.720807
C	0.518136	-0.536723	-0.241180
F	5.827325	-0.991394	1.204598
H	4.057687	-2.838015	1.617451
H	1.672235	-2.667486	0.988909
F	4.935889	1.259186	0.027058
C	1.096011	1.655266	-1.085865
O	-1.117587	0.897812	-1.281032
H	-0.178456	-1.342807	-0.048221
C	0.669947	2.917383	-1.759435
H	-0.090950	3.440989	-1.177210
H	0.239933	2.719498	-2.742577
H	1.521225	3.581728	-1.884659
C	-2.908350	-0.133102	-0.031960
C	-3.784843	-1.224564	-0.026590
F	-4.567033	-1.445293	1.040166
C	-3.895192	-2.142390	-1.050774
H	-4.611430	-2.949390	-0.969894
C	-3.081618	-2.010134	-2.162091
H	-3.156594	-2.714539	-2.978727
C	-2.158163	-0.984522	-2.206212
H	-1.491104	-0.872531	-3.051004
C	-2.077089	-0.080529	-1.155639
C	-2.933358	0.866281	1.140287
C	-2.275210	0.226292	2.360220
C	-2.264167	2.217235	0.877171
H	-2.293945	0.917540	3.204840
H	-1.232828	-0.005775	2.142905
H	-2.767378	-0.695905	2.666392
H	-1.179613	2.165415	0.834295
H	-2.511905	2.867454	1.717480
H	-2.633653	2.695568	-0.030901
O	-4.287951	1.127660	1.481665
H	-4.669791	1.676303	0.786442

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	1.337488
C1	C2	1.398610
C1	C5	1.365438
C2	H11	1.081964
C2	C3	1.368655
C3	C4	1.409895
C3	H12	1.081820
C4	C6	1.411604
C4	C9	1.412469
C5	C6	1.408399
C5	F13	1.332618
C6	N8	1.351204
C7	C14	1.428080
C7	O15	1.356677
C7	C9	1.362760
N8	C14	1.303971
C9	H16	1.082703
C14	C17	1.492704
O15	C30	1.376052
C17	H18	1.091839
C17	H20	1.087065
C17	H19	1.091164
C21	C30	1.398718
C21	C22	1.399842
C21	C31	1.540635
C22	F23	1.341086
C22	C24	1.379686
C24	H25	1.082029
C24	C26	1.383626
C26	C28	1.380795
C26	H27	1.081065
C28	C30	1.388337
C28	H29	1.082212
C31	O40	1.421190
C31	C33	1.530400
C31	C32	1.526755
C32	H35	1.089789
C32	H34	1.091585
C32	H36	1.089228
C33	H37	1.086637
C33	H39	1.090833
C33	H38	1.090999
O40	H41	0.964441

Solvation input


CPCM Dielectric	-0.03367634Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-1238.50945724	Eh
Nuclear Repulsion	2216.62191727	Eh
Electronic Energy	-3455.13137451	Eh
One Electron Energy	-6099.84249590	Eh
Two Electron Energy	2644.71112139	Eh
Potential Energy	-2472.04832396	Eh
Kinetic Energy	1233.53886672	Eh
Virial Ratio	2.00402954
Dispersion correction	-0.022180206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.94611	22.36429	-1.58182
y	6.83347	-7.99005	-1.15657
z	-1.09658	0.07107	-1.02551
μ [Debye]			5.62162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.50945724	Eh
Final Single Point Energy	-1238.53163745
CPCM Dielectric	-0.03367634	Eh
Nuclear Repulsion	2216.62191727	Eh
Dispersion correction	-0.022180206	Eh

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