ipflufenoquin_CONF32_water

Title:	ipflufenoquin_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380513
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_water
C	4.726775	-0.550538	-0.857930
C	3.960014	-1.581778	-1.410421
C	2.618130	-1.640852	-1.145652
C	2.009046	-0.676773	-0.316497
C	4.161715	0.397565	-0.054947
C	2.786389	0.359560	0.243824
C	0.135187	0.267634	0.822728
N	2.267205	1.313387	1.046941
C	0.630892	-0.692266	-0.007071
F	6.036672	-0.488920	-1.123184
H	4.440159	-2.317851	-2.041392
H	2.016211	-2.433857	-1.569154
F	4.911092	1.375369	0.453231
C	0.996587	1.284050	1.336447
O	-1.152860	0.370243	1.222379
H	0.006829	-1.469972	-0.429271
C	0.434888	2.352164	2.214530
H	-0.333507	2.926295	1.693072
H	1.221635	3.035086	2.524497
H	-0.030788	1.934576	3.108447
C	-3.063848	-0.151594	-0.125704
C	-4.054735	-1.106889	-0.345666
F	-5.098406	-0.823963	-1.141323
C	-4.059460	-2.369072	0.217628
H	-4.860726	-3.056170	-0.020118
C	-3.043984	-2.720644	1.086750
H	-3.031118	-3.702373	1.539296
C	-2.059641	-1.798288	1.392294
H	-1.276147	-2.039565	2.099041
C	-2.087236	-0.544312	0.802280
C	-3.019454	1.244179	-0.773453
C	-3.847476	1.388269	-2.052513
C	-3.496486	2.281784	0.239324
H	-3.596799	2.351835	-2.496860
H	-4.918636	1.388615	-1.873685
H	-3.613237	0.615401	-2.786373
H	-3.480594	3.278519	-0.205316
H	-2.881974	2.302765	1.138441
H	-4.521490	2.067598	0.539159
O	-1.676188	1.566147	-1.101775
H	-1.396199	0.991746	-1.823814

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	1.398794
C1	F10	1.337904
C1	C5	1.364908
C2	H11	1.081881
C2	C3	1.369031
C3	H12	1.081905
C3	C4	1.409940
C4	C6	1.411456
C4	C9	1.412548
C5	C6	1.407917
C5	F13	1.332633
C6	N8	1.350679
C7	C9	1.362240
C7	C14	1.427942
C7	O15	1.352522
N8	C14	1.303512
C9	H16	1.082836
C14	C17	1.492449
O15	C30	1.373300
C17	H19	1.086937
C17	H18	1.091776
C17	H20	1.091019
C21	C22	1.393854
C21	C30	1.403265
C21	C31	1.539393
C22	C24	1.382182
C22	F23	1.342522
C24	C26	1.382088
C24	H25	1.081968
C26	H27	1.081090
C26	C28	1.383123
C28	H29	1.082390
C28	C30	1.386122
C31	C33	1.526401
C31	O40	1.419797
C31	C32	1.530483
C32	H34	1.090295
C32	H35	1.085985
C32	H36	1.091212
C33	H37	1.091530
C33	H39	1.089224
C33	H38	1.089255
O40	H41	0.964194

Solvation input


CPCM Dielectric	-0.03184010Eh
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	-1238.51005598	Eh
Nuclear Repulsion	2208.90306360	Eh
Electronic Energy	-3447.41311957	Eh
One Electron Energy	-6085.11081442	Eh
Two Electron Energy	2637.69769484	Eh
Potential Energy	-2472.06651069	Eh
Kinetic Energy	1233.55645472	Eh
Virial Ratio	2.00401571
Dispersion correction	-0.021527867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.93424	27.54148	-2.39276
y	5.29886	-7.54186	-2.24300
z	1.23279	-1.83987	-0.60708
μ [Debye]			8.47792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51005598	Eh
Final Single Point Energy	-1238.53158385
CPCM Dielectric	-0.0318401	Eh
Nuclear Repulsion	2208.9030636	Eh
Dispersion correction	-0.021527867	Eh

Report data

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