ipflufenoquin_CONF60_octanol

Title:	ipflufenoquin_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380533
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_CONF60_octanol
C	4.646995	-0.887059	-0.607664
C	3.817278	-1.991423	-0.832303
C	2.478854	-1.900243	-0.559645
C	1.933814	-0.703142	-0.050973
C	4.145359	0.284661	-0.118063
C	2.773847	0.407946	0.177761
C	0.131188	0.647294	0.745629
N	2.321538	1.580684	0.669105
C	0.561546	-0.547041	0.248714
F	5.952999	-0.983356	-0.877011
H	4.248470	-2.905161	-1.220245
H	1.831569	-2.750229	-0.731860
F	4.946567	1.328177	0.087033
C	1.057181	1.715446	0.950909
O	-1.149547	0.941726	1.067325
H	-0.111700	-1.378655	0.081758
C	0.581488	3.020312	1.499306
H	0.099293	2.896597	2.470493
H	-0.148447	3.490681	0.837286
H	1.422979	3.699708	1.617347
C	-2.974985	-0.131438	-0.077188
C	-3.886755	-1.190901	0.007203
F	-4.736060	-1.418222	-1.004197
C	-3.964413	-2.071172	1.066210
H	-4.705756	-2.859443	1.052445
C	-3.088825	-1.923043	2.127669
H	-3.137168	-2.597688	2.971485
C	-2.148654	-0.913081	2.094086
H	-1.447717	-0.781716	2.908515
C	-2.099578	-0.046267	1.009111
C	-3.007522	0.794530	-1.301417
C	-2.224192	2.104044	-1.189279
C	-2.480051	0.030269	-2.520048
H	-1.144792	1.969758	-1.209881
H	-2.500494	2.687157	-0.311455
H	-2.471630	2.703858	-2.070336
H	-3.034942	-0.885628	-2.719497
H	-1.430332	-0.234707	-2.382965
H	-2.542422	0.659146	-3.412588
O	-4.379381	1.134389	-1.451452
H	-4.468273	1.649472	-2.263060

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	1.336962
C1	C2	1.399469
C1	C5	1.365385
C2	C3	1.368954
C2	H11	1.082286
C3	C4	1.410272
C3	H12	1.082179
C4	C6	1.411556
C4	C9	1.413258
C5	C6	1.408459
C5	F13	1.331512
C6	N8	1.349562
C7	O15	1.352945
C7	C14	1.428479
C7	C9	1.363293
N8	C14	1.302372
C9	H16	1.082920
C14	C17	1.493217
O15	C30	1.371888
C17	H19	1.091935
C17	H18	1.091339
C17	H20	1.087943
C21	C31	1.535321
C21	C30	1.397726
C21	C22	1.400324
C22	C24	1.379276
C22	F23	1.340121
C24	C26	1.383941
C24	H25	1.082197
C26	C28	1.380244
C26	H27	1.081438
C28	H29	1.082527
C28	C30	1.389585
C31	O40	1.421271
C31	C32	1.530035
C31	C33	1.532117
C32	H35	1.089467
C32	H36	1.094196
C32	H34	1.087916
C33	H39	1.093620
C33	H38	1.091290
C33	H37	1.089289
O40	H41	0.965360

Solvation input


CPCM Dielectric	-0.02892034Eh
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	-1238.51697297	Eh
Nuclear Repulsion	2208.23234380	Eh
Electronic Energy	-3446.74931676	Eh
One Electron Energy	-6083.39099529	Eh
Two Electron Energy	2636.64167853	Eh
Potential Energy	-2472.05580806	Eh
Kinetic Energy	1233.53883510	Eh
Virial Ratio	2.00403566
Dispersion correction	-0.021748739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.98744	22.72500	-1.26244
y	6.03975	-7.24308	-1.20333
z	-2.33798	2.11901	-0.21896
μ [Debye]			4.46786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51697297	Eh
Final Single Point Energy	-1238.5387217
CPCM Dielectric	-0.02892034	Eh
Nuclear Repulsion	2208.2323438	Eh
Dispersion correction	-0.021748739	Eh

Report data

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