ipflufenoquin_CONF12_octanol

Title:	ipflufenoquin_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380557
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_CONF12_octanol
C	4.632941	-0.869400	0.822847
C	3.782560	-1.934482	1.137756
C	2.449445	-1.847685	0.839462
C	1.930470	-0.695213	0.214443
C	4.156503	0.261315	0.224081
C	2.790146	0.380183	-0.099048
C	0.162356	0.584154	-0.760392
N	2.358701	1.509733	-0.699239
C	0.568574	-0.557357	-0.135706
F	5.935368	-0.963423	1.112063
H	4.194244	-2.816007	1.611764
H	1.786609	-2.669125	1.077929
F	4.983290	1.264209	-0.066257
C	1.102812	1.626752	-1.025378
O	-1.097762	0.835157	-1.180655
H	-0.116077	-1.365842	0.088133
C	0.649950	2.886954	-1.686904
H	-0.094382	3.409036	-1.081830
H	0.191680	2.690818	-2.657929
H	1.497016	3.553168	-1.834694
C	-2.985781	-0.136582	-0.018224
C	-3.918672	-1.175360	-0.083234
F	-4.871672	-1.263394	0.862952
C	-3.948623	-2.148895	-1.058601
H	-4.711181	-2.916273	-1.027609
C	-2.999104	-2.112824	-2.064540
H	-3.003907	-2.860558	-2.845775
C	-2.050808	-1.109950	-2.063552
H	-1.303072	-1.055927	-2.844815
C	-2.051215	-0.147320	-1.061243
C	-3.049170	0.903603	1.120078
C	-4.372755	1.671366	1.053617
C	-2.864277	0.220280	2.474894
H	-4.472906	2.186619	0.095236
H	-4.396135	2.423633	1.844285
H	-5.246607	1.037739	1.179122
H	-1.906143	-0.300246	2.521095
H	-3.647743	-0.497562	2.698585
H	-2.875201	0.973452	3.264768
O	-1.989979	1.833395	1.057498
H	-2.148929	2.448543	0.333480

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	1.365295
C1	F10	1.337461
C1	C2	1.398826
C2	C3	1.368835
C2	H11	1.082245
C3	H12	1.082119
C3	C4	1.410027
C4	C6	1.412018
C4	C9	1.412929
C5	C6	1.409068
C5	F13	1.331792
C6	N8	1.349910
C7	C14	1.428876
C7	O15	1.351858
C7	C9	1.363192
N8	C14	1.302811
C9	H16	1.082820
C14	C17	1.493590
O15	C30	1.374261
C17	H18	1.092115
C17	H20	1.087752
C17	H19	1.091499
C21	C31	1.543287
C21	C22	1.397702
C21	C30	1.400506
C22	F23	1.345818
C22	C24	1.378408
C24	H25	1.082277
C24	C26	1.383763
C26	C28	1.380226
C26	H27	1.081415
C28	H29	1.082774
C28	C30	1.389705
C31	C33	1.528608
C31	C32	1.531586
C31	O40	1.410785
C32	H34	1.092708
C32	H35	1.091608
C32	H36	1.086670
C33	H39	1.091462
C33	H38	1.085888
C33	H37	1.091376
O40	H41	0.963262

Solvation input


CPCM Dielectric	-0.02632813Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.6280

Total SCF energy

	Value	Units
Total Energy	-1238.51954491	Eh
Nuclear Repulsion	2206.97790467	Eh
Electronic Energy	-3445.49744959	Eh
One Electron Energy	-6081.12231655	Eh
Two Electron Energy	2635.62486697	Eh
Potential Energy	-2472.05220552	Eh
Kinetic Energy	1233.53266060	Eh
Virial Ratio	2.00404277
Dispersion correction	-0.021220403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.25852	27.63895	-2.61958
y	4.94091	-6.31766	-1.37675
z	0.46676	-1.16501	-0.69824
μ [Debye]			7.72856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51954491	Eh
Final Single Point Energy	-1238.54076531
CPCM Dielectric	-0.02632813	Eh
Nuclear Repulsion	2206.97790467	Eh
Dispersion correction	-0.021220403	Eh

Report data

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