flupoxam_CONF54_water

Title:	flupoxam_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371654
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF54_water
Cl	1.380667	-4.418344	-0.085589
F	5.043551	-0.147865	-0.189446
F	3.850434	1.424032	-1.125740
F	4.794629	2.189487	1.209864
F	4.003898	0.470301	2.230892
F	2.666373	1.907823	1.335843
O	2.766441	-1.559563	0.497119
O	-6.768562	-0.168207	0.743960
N	-2.804472	-0.272216	-0.132770
N	-4.063343	-0.543965	0.197874
N	-3.815454	1.641529	-0.213118
N	-6.514137	2.053726	0.381314
C	-1.810761	-1.280721	-0.108874
C	0.375009	-2.004404	0.611355
C	-0.637742	-1.055424	0.593025
C	1.649268	-1.706387	1.354931
C	-2.659530	1.047243	-0.389084
C	-2.013820	-2.470464	-0.785799
C	0.160903	-3.193656	-0.082203
C	2.709373	-0.475968	-0.393159
C	-1.415137	1.687230	-0.817520
C	-1.021742	-3.436716	-0.762609
C	3.852706	0.493840	-0.139205
C	-4.633610	0.632003	0.139221
C	-1.011705	2.868181	-0.199471
C	-0.639017	1.139500	-1.838278
C	3.827754	1.274966	1.187523
C	0.165634	3.487779	-0.589481
C	0.535031	1.765761	-2.226190
C	0.940984	2.937899	-1.601117
C	-6.074953	0.797999	0.448834
H	-0.499800	-0.132818	1.143172
H	1.495844	-0.811031	1.964313
H	1.900301	-2.522221	2.033672
H	-2.928269	-2.649833	-1.334729
H	2.820809	-0.836225	-1.421427
H	1.763089	0.070692	-0.352359
H	-1.171828	-4.370611	-1.286551
H	-1.608767	3.293205	0.596452
H	-0.953084	0.233234	-2.340397
H	0.478560	4.399927	-0.099315
H	1.131880	1.336765	-3.019982
H	1.857423	3.425063	-1.905647
H	-5.900782	2.813167	0.134478
H	-7.479895	2.263208	0.578777

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.728495
F2	C23	1.353670
F3	C23	1.355918
F4	C27	1.331050
F5	C27	1.329335
F6	C27	1.330907
O7	C16	1.416148
O7	C20	1.403577
O8	C31	1.225458
N9	C13	1.416021
N9	N10	1.329635
N9	C17	1.351916
N10	C24	1.308260
N11	C24	1.346352
N11	C17	1.311602
N12	H44	1.006918
N12	C31	1.332025
N12	H45	1.007751
C13	C15	1.385422
C13	C18	1.383817
C14	C19	1.393264
C14	C16	1.505143
C14	C15	1.388007
C15	H32	1.083001
C16	H34	1.090547
C16	H33	1.093868
C17	C21	1.463439
C18	H35	1.081533
C18	C22	1.385063
C19	C22	1.385886
C20	C23	1.520602
C20	H36	1.095234
C20	H37	1.093597
C21	C25	1.392619
C21	C26	1.394388
C22	H38	1.081296
C23	C27	1.539801
C24	C31	1.483538
C25	H39	1.081953
C25	C28	1.386411
C26	H40	1.082626
C26	C29	1.386026
C28	H41	1.081758
C28	C30	1.388144
C29	H42	1.081837
C29	C30	1.389036
C30	H43	1.081632

Solvation input


CPCM Dielectric	-0.05596615Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56845226	Eh
Nuclear Repulsion	3407.54604768	Eh
Electronic Energy	-5469.11449995	Eh
One Electron Energy	-9611.24021735	Eh
Two Electron Energy	4142.12571741	Eh
Potential Energy	-4116.45068806	Eh
Kinetic Energy	2054.88223579	Eh
Virial Ratio	2.00325382
Dispersion correction	-0.027384846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.85859	30.80268	0.94409
y	6.55727	-4.77144	1.78583
z	-8.26138	7.27331	-0.98807
μ [Debye]			5.71581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56845226	Eh
Final Single Point Energy	-2061.59583711
CPCM Dielectric	-0.05596615	Eh
Nuclear Repulsion	3407.54604768	Eh
Dispersion correction	-0.027384846	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License