ipflufenoquin_CONF48_water

Title:	ipflufenoquin_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380504
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_CONF48_water
C	4.431108	-0.804257	0.996581
C	3.605460	-1.922279	1.154307
C	2.318755	-1.879613	0.690789
C	1.825288	-0.720320	0.057843
C	3.979306	0.329988	0.385127
C	2.661275	0.404706	-0.105279
C	0.109448	0.544631	-1.017482
N	2.250280	1.545536	-0.702288
C	0.502487	-0.618771	-0.425754
F	5.685309	-0.847043	1.456660
H	3.996679	-2.804498	1.643197
H	1.670238	-2.737160	0.810365
F	4.785640	1.382206	0.250303
C	1.027011	1.630524	-1.146781
O	-1.133085	0.782356	-1.504941
H	-0.163769	-1.464278	-0.310233
C	0.584611	2.898316	-1.797990
H	-0.278416	3.327672	-1.287007
H	0.291717	2.731369	-2.836175
H	1.391188	3.627577	-1.783704
C	-2.839757	-0.161010	-0.048222
C	-3.793100	-1.178934	0.022317
F	-4.530514	-1.305563	1.140449
C	-4.054548	-2.091406	-0.978712
H	-4.817827	-2.843910	-0.833422
C	-3.328427	-2.015335	-2.153393
H	-3.513918	-2.715165	-2.956060
C	-2.354884	-1.043747	-2.283408
H	-1.764195	-0.971046	-3.187000
C	-2.120376	-0.144159	-1.252483
C	-2.677336	0.828721	1.128413
C	-3.993483	1.569523	1.370272
C	-2.204666	0.091911	2.382078
H	-4.311369	2.100005	0.471181
H	-3.852108	2.304197	2.164665
H	-4.800995	0.911384	1.675860
H	-2.063321	0.809440	3.192528
H	-1.248102	-0.403846	2.198294
H	-2.907834	-0.660058	2.728278
O	-1.746711	1.855130	0.839010
H	-0.868336	1.567776	1.112220

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	1.336609
C1	C2	1.398766
C1	C5	1.365472
C2	H11	1.081839
C2	C3	1.368312
C3	H12	1.081785
C3	C4	1.409997
C4	C6	1.411087
C4	C9	1.412084
C5	C6	1.408292
C5	F13	1.332484
C6	N8	1.351603
C7	O15	1.355735
C7	C14	1.427517
C7	C9	1.363131
N8	C14	1.304294
C9	H16	1.082647
C14	C17	1.492343
O15	C30	1.377283
C17	H20	1.087471
C17	H18	1.090993
C17	H19	1.091552
C21	C30	1.402868
C21	C31	1.546098
C21	C22	1.396427
C22	F23	1.345375
C22	C24	1.379500
C24	H25	1.081650
C24	C26	1.383081
C26	C28	1.381547
C26	H27	1.080946
C28	H29	1.081978
C28	C30	1.388185
C31	C32	1.529551
C31	O40	1.415391
C31	C33	1.529046
C32	H35	1.091235
C32	H36	1.085636
C32	H34	1.091250
C33	H37	1.091630
C33	H39	1.086166
C33	H38	1.092962
O40	H41	0.963721

Solvation input


CPCM Dielectric	-0.03153581Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-1238.50948196	Eh
Nuclear Repulsion	2230.90514231	Eh
Electronic Energy	-3469.41462427	Eh
One Electron Energy	-6128.51153713	Eh
Two Electron Energy	2659.09691287	Eh
Potential Energy	-2472.04886199	Eh
Kinetic Energy	1233.53938003	Eh
Virial Ratio	2.00402914
Dispersion correction	-0.022162631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.30050	25.46430	-1.83620
y	3.34825	-5.68627	-2.33802
z	-0.02700	-0.02096	-0.04796
μ [Debye]			7.55742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.50948196	Eh
Final Single Point Energy	-1238.53164459
CPCM Dielectric	-0.03153581	Eh
Nuclear Repulsion	2230.90514231	Eh
Dispersion correction	-0.022162631	Eh

Report data

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