ipflufenoquin_CONF10_octanol

Title:	ipflufenoquin_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380559
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_CONF10_octanol
C	4.428741	-0.800652	-0.634422
C	3.643591	-1.954464	-0.723662
C	2.341677	-1.919625	-0.303305
C	1.790927	-0.730674	0.216037
C	3.925411	0.360981	-0.122578
C	2.590824	0.428196	0.322831
C	-0.012672	0.575079	1.079762
N	2.127345	1.592226	0.826575
C	0.442358	-0.623589	0.621055
F	5.694387	-0.838433	-1.064012
H	4.078589	-2.857634	-1.131359
H	1.724366	-2.805497	-0.375712
F	4.692296	1.447844	-0.050032
C	0.882512	1.681327	1.200349
O	-1.286452	0.822138	1.457429
H	-0.202870	-1.489555	0.538750
C	0.393831	2.973185	1.767933
H	0.024671	2.846582	2.787818
H	-0.429021	3.382750	1.179872
H	1.201615	3.701660	1.785360
C	-2.785775	-0.172122	-0.186810
C	-3.764411	-1.157117	-0.332705
F	-4.301015	-1.370948	-1.547027
C	-4.241217	-1.957793	0.684121
H	-5.010670	-2.688906	0.473816
C	-3.717472	-1.800031	1.953896
H	-4.074929	-2.410825	2.771587
C	-2.721277	-0.865759	2.161918
H	-2.281435	-0.734872	3.142227
C	-2.265931	-0.075308	1.114699
C	-2.375914	0.678399	-1.396840
C	-1.658816	-0.191552	-2.434033
C	-3.588140	1.386710	-2.013959
H	-0.775833	-0.666380	-2.003690
H	-1.330353	0.429893	-3.271348
H	-2.295303	-0.971868	-2.845346
H	-4.300824	0.715626	-2.483566
H	-3.238225	2.069881	-2.792041
H	-4.115592	1.978313	-1.264308
O	-1.489505	1.682496	-0.943742
H	-1.194331	2.174750	-1.718395

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	1.365546
C1	F10	1.337099
C1	C2	1.398466
C2	H11	1.082200
C2	C3	1.368537
C3	H12	1.082167
C3	C4	1.409484
C4	C9	1.412142
C4	C6	1.412168
C5	C6	1.408556
C5	F13	1.332159
C6	N8	1.350384
C7	C14	1.428174
C7	C9	1.361716
C7	O15	1.351364
N8	C14	1.302787
C9	H16	1.083047
C14	C17	1.493271
O15	C30	1.371952
C17	H19	1.091167
C17	H18	1.092004
C17	H20	1.087885
C21	C31	1.534778
C21	C30	1.404826
C21	C22	1.396148
C22	C24	1.379261
C22	F23	1.344710
C24	C26	1.382580
C24	H25	1.082041
C26	C28	1.381500
C26	H27	1.081417
C28	H29	1.082404
C28	C30	1.388820
C31	O40	1.413941
C31	C33	1.533634
C31	C32	1.531931
C32	H36	1.087744
C32	H35	1.093242
C32	H34	1.091016
C33	H38	1.092966
C33	H37	1.085727
C33	H39	1.090952
O40	H41	0.964121

Solvation input


CPCM Dielectric	-0.02586020Eh
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	-1238.51674758	Eh
Nuclear Repulsion	2242.05728753	Eh
Electronic Energy	-3480.57403511	Eh
One Electron Energy	-6151.78960204	Eh
Two Electron Energy	2671.21556693	Eh
Potential Energy	-2472.07530873	Eh
Kinetic Energy	1233.55856115	Eh
Virial Ratio	2.00401942
Dispersion correction	-0.022206300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.45176	24.13283	-2.31892
y	3.23959	-4.75515	-1.51556
z	-2.39676	2.01326	-0.38351
μ [Debye]			7.10859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51674758	Eh
Final Single Point Energy	-1238.53895388
CPCM Dielectric	-0.0258602	Eh
Nuclear Repulsion	2242.05728753	Eh
Dispersion correction	-0.022206300	Eh

Report data

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