flupoxam_CONF67_water

Title:	flupoxam_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371644
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_CONF67_water
Cl	1.192772	-4.296002	1.443377
F	3.629150	1.931199	0.573217
F	4.283884	-0.145714	0.384570
F	3.575933	2.102691	-2.189715
F	4.344014	0.092542	-2.312418
F	5.479239	1.618947	-1.307736
O	1.932899	-0.737390	-1.090183
O	-6.478404	1.786482	-1.422349
N	-2.890302	-0.293489	0.050122
N	-4.089681	-0.630031	-0.413145
N	-3.879872	1.595398	-0.353910
N	-6.680617	-0.467339	-1.382900
C	-1.924145	-1.281049	0.361801
C	0.339281	-2.076113	0.157854
C	-0.654280	-1.169044	-0.180628
C	1.742016	-1.937247	-0.379322
C	-2.772276	1.053690	0.092555
C	-2.255245	-2.327516	1.204628
C	-0.005926	-3.123569	1.007860
C	2.088932	0.415765	-0.303129
C	-1.607829	1.784816	0.593807
C	-1.286024	-3.265058	1.517388
C	3.547650	0.824487	-0.204970
C	-4.647768	0.531086	-0.644734
C	-1.129951	2.875015	-0.129739
C	-0.994308	1.429588	1.794670
C	4.248602	1.162884	-1.531587
C	-0.042735	3.597114	0.338809
C	0.088582	2.158775	2.260490
C	0.569236	3.239679	1.532538
C	-6.021718	0.674592	-1.186926
H	-0.442418	-0.364633	-0.871781
H	2.458442	-2.036455	0.442113
H	1.952838	-2.747990	-1.080272
H	-3.248041	-2.414292	1.623979
H	1.516738	1.232315	-0.749118
H	1.720704	0.287143	0.720324
H	-1.525589	-4.091260	2.172146
H	-1.600949	3.153303	-1.063241
H	-1.369870	0.598146	2.377274
H	0.327030	4.438647	-0.231628
H	0.556733	1.881768	3.195561
H	1.415337	3.805788	1.898593
H	-6.262707	-1.362454	-1.188420
H	-7.609861	-0.451248	-1.773087

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	1.732383
F2	C23	1.355370
F3	C23	1.353103
F4	C27	1.329982
F5	C27	1.328319
F6	C27	1.331379
O7	C16	1.407628
O7	C20	1.404837
O8	C31	1.224861
N9	C17	1.353005
N9	C13	1.416290
N9	N10	1.329055
N10	C24	1.308926
N11	C24	1.344248
N11	C17	1.311315
N12	H44	1.006828
N12	H45	1.007968
N12	C31	1.332877
C13	C15	1.385399
C13	C18	1.383863
C14	C19	1.392423
C14	C16	1.508478
C14	C15	1.387266
C15	H32	1.081506
C16	H34	1.092282
C16	H33	1.094470
C17	C21	1.463467
C18	H35	1.081217
C18	C22	1.384266
C19	C22	1.385023
C20	C23	1.518073
C20	H37	1.095259
C20	H36	1.092276
C21	C25	1.392990
C21	C26	1.394513
C22	H38	1.081069
C23	C27	1.538102
C24	C31	1.484016
C25	C28	1.386724
C25	H39	1.081993
C26	H40	1.082483
C26	C29	1.386129
C28	H41	1.081805
C28	C30	1.388257
C29	C30	1.388991
C29	H42	1.081784
C30	H43	1.081833

Solvation input


CPCM Dielectric	-0.05492264Eh
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	-2061.56940205	Eh
Nuclear Repulsion	3371.37166686	Eh
Electronic Energy	-5432.94106891	Eh
One Electron Energy	-9538.91388257	Eh
Two Electron Energy	4105.97281366	Eh
Potential Energy	-4116.46363556	Eh
Kinetic Energy	2054.89423351	Eh
Virial Ratio	2.00324842
Dispersion correction	-0.026521680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.68351	33.54649	0.86298
y	1.92616	-4.45556	-2.52940
z	8.10406	-6.63184	1.47222
μ [Debye]			7.75562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56940205	Eh
Final Single Point Energy	-2061.59592373
CPCM Dielectric	-0.05492264	Eh
Nuclear Repulsion	3371.37166686	Eh
Dispersion correction	-0.026521680	Eh

Report data

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