flupoxam_CONF164_water

Title:	flupoxam_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371721
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_CONF164_water
Cl	1.229938	-4.186766	1.544300
F	4.879808	0.961533	-2.035699
F	2.880901	1.715993	-1.583079
F	5.000952	-0.105114	0.512191
F	3.063557	0.746091	0.942784
F	4.705835	2.022954	0.393306
O	1.906459	-0.805182	-1.205665
O	-6.725582	-0.505749	-1.187777
N	-2.840030	-0.233656	-0.026069
N	-4.068091	-0.626189	-0.352852
N	-3.868559	1.589436	-0.585470
N	-6.519862	1.735980	-1.445744
C	-1.858797	-1.184138	0.350885
C	0.390339	-2.021888	0.158400
C	-0.592610	-1.113670	-0.209986
C	1.776403	-1.963640	-0.415878
C	-2.725635	1.106919	-0.159538
C	-2.186489	-2.171523	1.263677
C	0.045177	-3.014626	1.072726
C	3.176369	-0.618769	-1.771314
C	-1.519864	1.881180	0.139375
C	-1.223936	-3.100285	1.618623
C	3.754521	0.713703	-1.323905
C	-4.649647	0.497606	-0.683591
C	-1.038016	2.782503	-0.806433
C	-0.850906	1.723722	1.351693
C	4.135380	0.843518	0.161247
C	0.117207	3.505012	-0.548485
C	0.299592	2.453034	1.606143
C	0.790333	3.337381	0.653957
C	-6.064875	0.524784	-1.128558
H	-0.374960	-0.351565	-0.944134
H	2.511881	-1.970534	0.396954
H	1.960591	-2.863423	-1.016539
H	-3.173249	-2.223841	1.702172
H	3.873798	-1.425101	-1.525526
H	3.096663	-0.582986	-2.863407
H	-1.463464	-3.880095	2.328066
H	-1.553599	2.904892	-1.750042
H	-1.231281	1.040198	2.100350
H	0.493714	4.195349	-1.291661
H	0.812053	2.332298	2.551189
H	1.693827	3.899139	0.851675
H	-5.936369	2.553392	-1.371346
H	-7.472615	1.856952	-1.751943

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	1.732037
F2	C23	1.354379
F3	C23	1.354610
F4	C27	1.331270
F5	C27	1.330074
F6	C27	1.330541
O7	C20	1.402633
O7	C16	1.408085
O8	C31	1.225577
N9	C13	1.417155
N9	N10	1.330039
N9	C17	1.352051
N10	C24	1.307865
N11	C17	1.311684
N11	C24	1.346038
N12	C31	1.332147
N12	H44	1.007056
N12	H45	1.008033
C13	C18	1.384016
C13	C15	1.386640
C14	C19	1.393075
C14	C16	1.501453
C14	C15	1.388077
C15	H32	1.080347
C16	H34	1.097419
C16	H33	1.096208
C17	C21	1.463801
C18	H35	1.081069
C18	C22	1.383869
C19	C22	1.384192
C20	C23	1.519841
C20	H36	1.094070
C20	H37	1.095582
C21	C26	1.393561
C21	C25	1.392521
C22	H38	1.081104
C23	C27	1.538695
C24	C31	1.483780
C25	H39	1.082221
C25	C28	1.386758
C26	H40	1.082764
C26	C29	1.385744
C28	H41	1.081958
C28	C30	1.388188
C29	H42	1.081807
C29	C30	1.389084
C30	H43	1.082112

Solvation input


CPCM Dielectric	-0.05335177Eh
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	-2061.56911462	Eh
Nuclear Repulsion	3389.83252260	Eh
Electronic Energy	-5451.40163723	Eh
One Electron Energy	-9577.45628742	Eh
Two Electron Energy	4126.05465020	Eh
Potential Energy	-4116.43453128	Eh
Kinetic Energy	2054.86541665	Eh
Virial Ratio	2.00326235
Dispersion correction	-0.025425986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.32060	29.89774	2.57715
y	5.46049	-4.64670	0.81378
z	-2.31735	2.44021	0.12287
μ [Debye]			6.87651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56911462	Eh
Final Single Point Energy	-2061.59454061
CPCM Dielectric	-0.05335177	Eh
Nuclear Repulsion	3389.8325226	Eh
Dispersion correction	-0.025425986	Eh

Report data

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