ipflufenoquin_CONF47_octanol

Title:	ipflufenoquin_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380538
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_CONF47_octanol
C	4.533802	-0.792314	0.917191
C	3.717467	-1.911268	1.112350
C	2.410293	-1.873846	0.709009
C	1.885064	-0.717702	0.097168
C	4.050975	0.341338	0.328723
C	2.711892	0.409178	-0.101829
C	0.127895	0.537974	-0.926025
N	2.273599	1.546276	-0.682815
C	0.544675	-0.619226	-0.337790
F	5.808275	-0.837511	1.317495
H	4.134178	-2.792985	1.581723
H	1.772563	-2.735329	0.858163
F	4.841028	1.399205	0.154520
C	1.038046	1.627990	-1.086605
O	-1.121122	0.767677	-1.385630
H	-0.118096	-1.463646	-0.194453
C	0.571840	2.896780	-1.720872
H	1.386541	3.616878	-1.752548
H	-0.257877	3.336899	-1.164484
H	0.220183	2.730433	-2.740956
C	-2.897105	-0.172062	-0.025418
C	-3.874798	-1.170283	-0.018261
F	-4.737451	-1.238085	1.011896
C	-4.047655	-2.116716	-1.006479
H	-4.831484	-2.856474	-0.908986
C	-3.214373	-2.087066	-2.109791
H	-3.329278	-2.815482	-2.900661
C	-2.237773	-1.114239	-2.191175
H	-1.579391	-1.060937	-3.048890
C	-2.092262	-0.180005	-1.173749
C	-2.806769	0.842336	1.136937
C	-4.072040	1.700145	1.158170
C	-2.589767	0.124471	2.471575
H	-4.185984	2.245801	0.219927
H	-4.008177	2.429098	1.968096
H	-4.973541	1.113812	1.315100
H	-1.669349	-0.465119	2.448034
H	-3.400961	-0.541272	2.750250
H	-2.491853	0.868080	3.265027
O	-1.748091	1.761140	0.964979
H	-0.938433	1.381683	1.324900

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	1.336625
C1	C2	1.398767
C1	C5	1.365497
C2	H11	1.082305
C2	C3	1.368499
C3	H12	1.082173
C3	C4	1.409569
C4	C6	1.411773
C4	C9	1.412632
C5	C6	1.408233
C5	F13	1.331771
C6	N8	1.350051
C7	O15	1.350572
C7	C14	1.429089
C7	C9	1.363392
N8	C14	1.302426
C9	H16	1.082985
C14	C17	1.493141
O15	C30	1.373356
C17	H18	1.087788
C17	H19	1.091651
C17	H20	1.091744
C21	C30	1.402319
C21	C31	1.545391
C21	C22	1.397276
C22	F23	1.345359
C22	C24	1.379199
C24	H25	1.082190
C24	C26	1.382944
C26	C28	1.380856
C26	H27	1.081327
C28	C30	1.388928
C28	H29	1.082582
C31	C32	1.528790
C31	O40	1.412292
C31	C33	1.530908
C32	H35	1.091527
C32	H36	1.086792
C32	H34	1.091340
C33	H39	1.091837
C33	H38	1.085776
C33	H37	1.093316
O40	H41	0.963886

Solvation input


CPCM Dielectric	-0.02633383Eh
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	-1238.51820424	Eh
Nuclear Repulsion	2221.02318924	Eh
Electronic Energy	-3459.54139349	Eh
One Electron Energy	-6108.80805971	Eh
Two Electron Energy	2649.26666622	Eh
Potential Energy	-2472.06407243	Eh
Kinetic Energy	1233.54586819	Eh
Virial Ratio	2.00403093
Dispersion correction	-0.021756659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.23672	26.34511	-1.89160
y	3.44587	-5.62892	-2.18305
z	0.49716	-0.50125	-0.00409
μ [Debye]			7.34218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51820424	Eh
Final Single Point Energy	-1238.5399609
CPCM Dielectric	-0.02633383	Eh
Nuclear Repulsion	2221.02318924	Eh
Dispersion correction	-0.021756659	Eh

Report data

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