ipflufenoquin_CONF36_water

Title:	ipflufenoquin_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380511
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_CONF36_water
C	4.601858	-0.904737	0.827197
C	3.739823	-1.968848	1.111673
C	2.412214	-1.864543	0.795646
C	1.913321	-0.696970	0.182440
C	4.143402	0.240595	0.242434
C	2.784445	0.376853	-0.101633
C	0.168519	0.615110	-0.784273
N	2.371478	1.520764	-0.690182
C	0.556263	-0.541868	-0.177690
F	5.899292	-1.012061	1.133563
H	4.137047	-2.860756	1.577815
H	1.736980	-2.681767	1.011303
F	4.983566	1.243373	-0.010784
C	1.118635	1.652967	-1.026619
O	-1.094634	0.894927	-1.189150
H	-0.138279	-1.346675	0.028003
C	0.678576	2.921087	-1.679725
H	-0.073438	3.437337	-1.079704
H	0.233056	2.733225	-2.657934
H	1.526691	3.588276	-1.811704
C	-2.969403	-0.104672	-0.050889
C	-3.870320	-1.172356	-0.106382
F	-4.768194	-1.326422	0.886782
C	-3.907413	-2.124114	-1.101727
H	-4.647048	-2.912896	-1.064013
C	-2.988068	-2.042973	-2.133473
H	-2.998180	-2.773681	-2.930143
C	-2.053724	-1.026924	-2.129439
H	-1.318905	-0.947289	-2.920182
C	-2.050729	-0.088886	-1.104612
C	-3.048018	0.894035	1.123150
C	-2.484412	0.221525	2.375984
C	-2.313644	2.217816	0.916951
H	-2.528275	0.908448	3.223220
H	-1.440692	-0.054572	2.223482
H	-3.028969	-0.683432	2.648330
H	-2.585636	2.871577	1.746743
H	-2.596333	2.719789	-0.007896
H	-1.232976	2.109581	0.946986
O	-4.403758	1.283884	1.307776
H	-4.867603	0.606937	1.810004

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	1.337428
C1	C2	1.398701
C1	C5	1.365253
C2	H11	1.081931
C2	C3	1.368685
C3	C4	1.410015
C3	H12	1.081806
C4	C6	1.411613
C4	C9	1.412571
C5	C6	1.408443
C5	F13	1.332501
C6	N8	1.351097
C7	C14	1.427795
C7	O15	1.355647
C7	C9	1.362676
N8	C14	1.303949
C9	H16	1.082780
C14	C17	1.492758
O15	C30	1.374464
C17	H18	1.091817
C17	H20	1.087133
C17	H19	1.091180
C21	C30	1.398050
C21	C22	1.398099
C21	C31	1.543361
C22	F23	1.347698
C22	C24	1.377654
C24	H25	1.081970
C24	C26	1.384297
C26	C28	1.380352
C26	H27	1.081073
C28	C30	1.389314
C28	H29	1.082393
C31	O40	1.422709
C31	C33	1.527815
C31	C32	1.529547
C32	H35	1.090338
C32	H34	1.091602
C32	H36	1.090716
C33	H39	1.086490
C33	H37	1.090843
C33	H38	1.089602
O40	H41	0.962103

Solvation input


CPCM Dielectric	-0.03149267Eh
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	-1238.51067122	Eh
Nuclear Repulsion	2209.06659524	Eh
Electronic Energy	-3447.57726646	Eh
One Electron Energy	-6084.62559781	Eh
Two Electron Energy	2637.04833135	Eh
Potential Energy	-2472.04701191	Eh
Kinetic Energy	1233.53634069	Eh
Virial Ratio	2.00403258
Dispersion correction	-0.021882950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.28027	22.76237	-1.51790
y	5.50239	-7.75219	-2.24980
z	0.73570	-0.72181	0.01388
μ [Debye]			6.89844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51067122	Eh
Final Single Point Energy	-1238.53255417
CPCM Dielectric	-0.03149267	Eh
Nuclear Repulsion	2209.06659524	Eh
Dispersion correction	-0.021882950	Eh

Report data

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