flupoxam_CONF429_water

Title:	flupoxam_CONF429_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371670
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_CONF429_water
Cl	1.049645	-4.809361	-0.427888
F	2.479506	1.843063	1.302229
F	4.453236	1.467129	2.158288
F	5.398210	0.663262	-0.202111
F	4.434618	2.585495	-0.327942
F	3.464700	0.843117	-1.135674
O	2.062464	-0.713170	0.751477
O	-6.462323	1.919558	0.774339
N	-2.794114	-0.355312	-0.108627
N	-4.038521	-0.616966	0.280845
N	-3.770690	1.581671	-0.012194
N	-6.689488	-0.321017	1.003352
C	-1.850930	-1.407497	-0.211124
C	0.357439	-2.268792	0.226043
C	-0.578534	-1.244391	0.310003
C	1.734592	-2.081654	0.797155
C	-2.640689	0.977152	-0.291731
C	-2.231278	-2.599392	-0.806935
C	-0.046015	-3.469687	-0.351194
C	3.179760	-0.394790	1.532291
C	-1.417453	1.640726	-0.743613
C	-1.322337	-3.639199	-0.864828
C	3.564241	1.040307	1.230461
C	-4.587249	0.569582	0.327305
C	-0.984500	2.779759	-0.068537
C	-0.697088	1.169599	-1.840000
C	4.223183	1.285544	-0.139413
C	0.169285	3.431382	-0.475778
C	0.454783	1.826468	-2.243175
C	0.892042	2.954485	-1.560515
C	-6.001696	0.786113	0.723251
H	-0.311892	-0.318484	0.800010
H	1.750739	-2.456119	1.829479
H	2.472099	-2.664383	0.235497
H	-3.222215	-2.725930	-1.219987
H	2.955691	-0.466654	2.604496
H	4.031812	-1.054850	1.332094
H	-1.608991	-4.578194	-1.317465
H	-1.540507	3.147046	0.783918
H	-1.038560	0.299801	-2.386493
H	0.504514	4.310878	0.057438
H	1.007217	1.459672	-3.097760
H	1.792950	3.463410	-1.876822
H	-6.268815	-1.234426	0.953755
H	-7.654555	-0.255789	1.287010

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	1.732362
F2	C23	1.351376
F3	C23	1.354013
F4	C27	1.331110
F5	C27	1.330459
F6	C27	1.327996
O7	C16	1.407954
O7	C20	1.399781
O8	C31	1.224535
N9	N10	1.329925
N9	C13	1.416755
N9	C17	1.353708
N10	C24	1.308112
N11	C24	1.344006
N11	C17	1.311673
N12	H45	1.008003
N12	H44	1.006847
N12	C31	1.333136
C13	C18	1.385738
C13	C15	1.384619
C14	C19	1.392166
C14	C16	1.502578
C14	C15	1.390141
C15	H32	1.080976
C16	H33	1.098261
C16	H34	1.094965
C17	C21	1.463159
C18	H35	1.081009
C18	C22	1.382289
C19	C22	1.386201
C20	C23	1.516058
C20	H36	1.097723
C20	H37	1.096244
C21	C25	1.393044
C21	C26	1.393898
C22	H38	1.081093
C23	C27	1.539773
C24	C31	1.484695
C25	H39	1.082000
C25	C28	1.386246
C26	H40	1.082500
C26	C29	1.385941
C28	C30	1.387971
C28	H41	1.081763
C29	C30	1.389116
C29	H42	1.081683
C30	H43	1.081984

Solvation input


CPCM Dielectric	-0.05687316Eh
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	-2061.56793801	Eh
Nuclear Repulsion	3374.10492265	Eh
Electronic Energy	-5435.67286066	Eh
One Electron Energy	-9546.07856250	Eh
Two Electron Energy	4110.40570184	Eh
Potential Energy	-4116.45478230	Eh
Kinetic Energy	2054.88684429	Eh
Virial Ratio	2.00325132
Dispersion correction	-0.025067626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.13229	29.16606	2.03377
y	-3.37162	-0.37162	-3.74323
z	-1.17006	1.49194	0.32188
μ [Debye]			10.85905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56793801	Eh
Final Single Point Energy	-2061.59300563
CPCM Dielectric	-0.05687316	Eh
Nuclear Repulsion	3374.10492265	Eh
Dispersion correction	-0.025067626	Eh

Report data

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