flupoxam_CONF182_water

Title:	flupoxam_CONF182_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371716
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_CONF182_water
Cl	1.160865	-4.697003	1.427780
F	3.288907	0.551129	0.620112
F	5.044899	0.805858	-0.659374
F	3.466647	1.838168	-2.619680
F	3.339724	2.867635	-0.733824
F	1.720789	1.599144	-1.378433
O	2.157460	-1.231784	-1.110544
O	-6.096415	1.950652	-1.176172
N	-2.551670	-0.316577	0.131994
N	-3.761502	-0.583918	-0.350738
N	-3.488865	1.622323	-0.139559
N	-6.341953	-0.296980	-1.295389
C	-1.657097	-1.379393	0.415414
C	0.543243	-2.339610	0.249186
C	-0.354870	-1.324963	-0.054925
C	1.977949	-2.285716	-0.191793
C	-2.394323	1.021912	0.268170
C	-2.109346	-2.454298	1.161353
C	0.077527	-3.411855	1.007830
C	3.487259	-0.826194	-1.291791
C	-1.215806	1.705397	0.801739
C	-1.231579	-3.483183	1.452347
C	3.716112	0.540765	-0.663685
C	-4.287050	0.604695	-0.502003
C	-0.490942	1.197765	1.880101
C	-0.836981	2.920715	0.233295
C	3.042721	1.732734	-1.362719
C	0.612261	1.885940	2.359612
C	0.262513	3.608019	0.722198
C	0.994415	3.089289	1.781073
C	-5.660177	0.816079	-1.025592
H	-0.038988	-0.482968	-0.653218
H	2.612493	-2.157603	0.692972
H	2.266425	-3.238145	-0.650888
H	-3.126992	-2.493925	1.524023
H	4.203489	-1.517795	-0.835851
H	3.717622	-0.786697	-2.358934
H	-1.567530	-4.328948	2.036180
H	-0.790619	0.277721	2.364195
H	-1.393625	3.324814	-0.601639
H	1.167697	1.484021	3.196310
H	0.549952	4.547527	0.269265
H	1.855222	3.623946	2.160413
H	-5.939086	-1.211006	-1.167787
H	-7.276220	-0.240206	-1.669440

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	1.732508
F2	C23	1.353051
F3	C23	1.354979
F4	C27	1.330707
F5	C27	1.331060
F6	C27	1.328758
O7	C20	1.402041
O7	C16	1.409645
O8	C31	1.224840
N9	C13	1.417803
N9	N10	1.329735
N9	C17	1.354568
N10	C24	1.308389
N11	C24	1.343142
N11	C17	1.313301
N12	H45	1.007964
N12	H44	1.006989
N12	C31	1.332858
C13	C18	1.384332
C13	C15	1.385632
C14	C19	1.393607
C14	C16	1.501915
C14	C15	1.388740
C15	H32	1.080135
C16	H34	1.095951
C16	H33	1.096297
C17	C21	1.463130
C18	H35	1.081066
C18	C22	1.383386
C19	C22	1.384356
C20	C23	1.521666
C20	H37	1.092438
C20	H36	1.095070
C21	C26	1.394143
C21	C25	1.394985
C22	H38	1.081223
C23	C27	1.537171
C24	C31	1.484691
C25	H39	1.081959
C25	C28	1.385847
C26	H40	1.081787
C26	C29	1.385749
C28	H41	1.081717
C28	C30	1.388812
C29	C30	1.387796
C29	H42	1.081871
C30	H43	1.082010

Solvation input


CPCM Dielectric	-0.05504271Eh
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	-2061.56773101	Eh
Nuclear Repulsion	3422.67023042	Eh
Electronic Energy	-5484.23796142	Eh
One Electron Energy	-9643.21871228	Eh
Two Electron Energy	4158.98075086	Eh
Potential Energy	-4116.43857653	Eh
Kinetic Energy	2054.87084553	Eh
Virial Ratio	2.00325903
Dispersion correction	-0.026028097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.88952	23.25039	2.36087
y	-3.98195	0.42384	-3.55812
z	6.63342	-6.06686	0.56656
μ [Debye]			10.94889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56773101	Eh
Final Single Point Energy	-2061.5937591
CPCM Dielectric	-0.05504271	Eh
Nuclear Repulsion	3422.67023042	Eh
Dispersion correction	-0.026028097	Eh

Report data

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