ipflufenoquin_CONF17_water

Title:	ipflufenoquin_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380519
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_CONF17_water
C	4.802978	-0.805215	0.662212
C	3.997519	-1.849283	1.128914
C	2.641189	-1.780715	0.961120
C	2.055055	-0.668281	0.323020
C	4.262366	0.281692	0.038701
C	2.869798	0.386603	-0.143856
C	0.190089	0.559167	-0.516237
N	2.371856	1.485501	-0.750611
C	0.663101	-0.546615	0.122384
F	6.127660	-0.872876	0.827228
H	4.460325	-2.697900	1.614761
H	2.009281	-2.584321	1.315037
F	5.055512	1.256675	-0.403313
C	1.084678	1.586292	-0.936889
O	-1.122011	0.802594	-0.767033
H	0.006705	-1.334496	0.470716
C	0.546187	2.812783	-1.595202
H	0.009763	2.570656	-2.513962
H	1.357346	3.493557	-1.840972
H	-0.156112	3.336864	-0.944013
C	-3.140602	-0.190418	0.038884
C	-4.093924	-1.172369	-0.229981
F	-5.261699	-1.168906	0.433116
C	-3.937548	-2.178120	-1.163172
H	-4.719016	-2.914937	-1.293047
C	-2.785206	-2.207641	-1.927896
H	-2.642501	-2.983895	-2.666665
C	-1.833616	-1.218920	-1.765652
H	-0.949854	-1.200899	-2.390259
C	-2.027012	-0.230288	-0.810623
C	-3.298275	0.895483	1.122674
C	-3.896043	2.146176	0.482761
C	-4.160698	0.468012	2.312464
H	-4.874519	1.930096	0.054163
H	-3.263014	2.534935	-0.317150
H	-4.021956	2.932193	1.229785
H	-4.032154	1.211116	3.099894
H	-3.860887	-0.500224	2.715478
H	-5.219359	0.436097	2.077049
O	-2.034505	1.177383	1.706967
H	-1.572937	1.824342	1.164534

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	C5	1.364696
C1	F10	1.336634
C1	C2	1.398804
C2	H11	1.081844
C2	C3	1.368389
C3	H12	1.081826
C3	C4	1.410048
C4	C9	1.411592
C4	C6	1.412289
C5	C6	1.408396
C5	F13	1.332310
C6	N8	1.350435
C7	O15	1.357852
C7	C14	1.425561
C7	C9	1.361738
N8	C14	1.304487
C9	H16	1.083027
C14	C17	1.492524
O15	C30	1.373962
C17	H19	1.087122
C17	H20	1.091756
C17	H18	1.091099
C21	C30	1.401190
C21	C22	1.394754
C21	C31	1.542285
C22	F23	1.342910
C22	C24	1.380882
C24	C26	1.383317
C24	H25	1.081878
C26	C28	1.381816
C26	H27	1.081071
C28	C30	1.388119
C28	H29	1.082356
C31	C32	1.526777
C31	O40	1.420556
C31	C33	1.530394
C32	H34	1.089863
C32	H35	1.091658
C32	H36	1.091660
C33	H39	1.084989
C33	H37	1.090309
C33	H38	1.090774
O40	H41	0.962203

Solvation input


CPCM Dielectric	-0.03072395Eh
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	-1238.51116488	Eh
Nuclear Repulsion	2193.92239131	Eh
Electronic Energy	-3432.43355619	Eh
One Electron Energy	-6054.67983340	Eh
Two Electron Energy	2622.24627721	Eh
Potential Energy	-2472.05822639	Eh
Kinetic Energy	1233.54706151	Eh
Virial Ratio	2.00402425
Dispersion correction	-0.021004914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.10507	29.06229	-2.04278
y	6.47597	-7.59410	-1.11814
z	0.88771	-1.56497	-0.67727
μ [Debye]			6.16451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51116488	Eh
Final Single Point Energy	-1238.53216979
CPCM Dielectric	-0.03072395	Eh
Nuclear Repulsion	2193.92239131	Eh
Dispersion correction	-0.021004914	Eh

Report data

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