ipflufenoquin_CONF65_octanol

Title:	ipflufenoquin_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380529
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_CONF65_octanol
C	4.729278	-0.936630	0.704493
C	3.858403	-1.917444	1.191621
C	2.509867	-1.772988	1.013367
C	1.996342	-0.642730	0.345438
C	4.260096	0.169178	0.055859
C	2.876149	0.352923	-0.135025
C	0.213449	0.665278	-0.556478
N	2.446828	1.464807	-0.767387
C	0.617915	-0.449954	0.114458
F	6.045707	-1.089095	0.876610
H	4.267459	-2.780899	1.699806
H	1.829314	-2.529972	1.380701
F	5.109734	1.084663	-0.407415
C	1.171534	1.635494	-0.977007
O	-1.076258	0.955593	-0.853219
H	-0.086658	-1.196362	0.460417
C	0.719252	2.878031	-1.671674
H	1.577905	3.497772	-1.919938
H	0.043744	3.463723	-1.044976
H	0.181320	2.648795	-2.593430
C	-3.080261	-0.076887	-0.025711
C	-3.951872	-1.158709	-0.212991
F	-5.013685	-1.304271	0.591737
C	-3.787987	-2.138007	-1.169959
H	-4.507585	-2.943191	-1.240600
C	-2.701144	-2.064389	-2.024527
H	-2.555803	-2.816843	-2.787577
C	-1.805603	-1.023715	-1.894536
H	-0.953239	-0.945846	-2.557603
C	-1.995456	-0.061196	-0.907486
C	-3.368895	0.939458	1.096685
C	-3.093038	0.273652	2.444390
C	-2.578168	2.247626	1.042046
H	-2.046661	-0.024232	2.508413
H	-3.704664	-0.611947	2.611140
H	-3.289030	0.974279	3.258546
H	-1.520554	2.124236	1.263136
H	-2.989612	2.903633	1.811609
H	-2.681313	2.762157	0.085766
O	-4.747712	1.272496	1.071654
H	-4.920471	1.792373	0.278172

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	1.365163
C1	F10	1.336359
C1	C2	1.399183
C2	H11	1.082189
C2	C3	1.367915
C3	H12	1.082179
C3	C4	1.409723
C4	C9	1.410878
C4	C6	1.412880
C5	C6	1.409081
C5	F13	1.332149
C6	N8	1.349253
C7	O15	1.354873
C7	C14	1.426916
C7	C9	1.362898
N8	C14	1.303629
C9	H16	1.083160
C14	C17	1.493660
O15	C30	1.371762
C17	H18	1.087658
C17	H19	1.091832
C17	H20	1.091583
C21	C30	1.398061
C21	C22	1.401827
C21	C31	1.541441
C22	F23	1.340232
C22	C24	1.379011
C24	C26	1.384534
C24	H25	1.082189
C26	C28	1.379092
C26	H27	1.081460
C28	C30	1.391673
C28	H29	1.082703
C31	C32	1.528301
C31	O40	1.418689
C31	C33	1.529555
C32	H34	1.089834
C32	H36	1.091852
C32	H35	1.089118
C33	H39	1.090804
C33	H38	1.091723
C33	H37	1.087499
O40	H41	0.964226

Solvation input


CPCM Dielectric	-0.02832236Eh
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	-1238.51760449	Eh
Nuclear Repulsion	2192.90488797	Eh
Electronic Energy	-3431.42249245	Eh
One Electron Energy	-6052.37754888	Eh
Two Electron Energy	2620.95505643	Eh
Potential Energy	-2472.06013875	Eh
Kinetic Energy	1233.54253427	Eh
Virial Ratio	2.00403316
Dispersion correction	-0.021341358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.63243	24.43174	-1.20070
y	7.15721	-8.22251	-1.06529
z	2.12560	-2.61136	-0.48576
μ [Debye]			4.26271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51760449	Eh
Final Single Point Energy	-1238.53894585
CPCM Dielectric	-0.02832236	Eh
Nuclear Repulsion	2192.90488797	Eh
Dispersion correction	-0.021341358	Eh

Report data

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