ipfencarbazone_CONF1_water

Title:	ipfencarbazone_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367524
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14Cl2F2N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
ipfencarbazone_CONF1_water
Cl	-1.500816	1.570385	0.155647
Cl	-6.553636	0.018952	-0.714115
F	2.635724	0.180173	2.058504
F	1.035246	4.359061	0.720977
O	3.097787	-2.805100	0.091943
O	0.088733	-0.738962	-1.509525
N	3.054745	-0.613406	-0.542184
N	1.170420	-1.639054	0.367324
N	-0.947281	-1.342662	0.482184
N	-0.583705	-1.946055	1.652388
C	4.415749	-0.614357	-1.134954
C	2.494857	0.650867	-0.232871
C	2.530859	-1.743997	-0.039680
C	4.540594	-1.575073	-2.305552
C	5.495647	-0.804290	-0.079849
C	0.099512	-1.161595	-0.373325
C	2.316570	1.041857	1.087225
C	2.172300	1.561840	-1.230532
C	0.680635	-2.121264	1.552626
C	-2.284420	-1.016222	0.206417
C	1.813373	2.277605	1.436289
C	1.688479	2.820570	-0.920839
C	1.514207	3.150434	0.409577
C	-2.662013	0.308833	0.007409
C	-3.245188	-2.013792	0.133706
C	-3.975449	0.634569	-0.286383
C	-4.566100	-1.705294	-0.135565
C	-4.913858	-0.381653	-0.354033
H	4.525314	0.392346	-1.536958
H	3.751159	-1.409887	-3.038734
H	5.493623	-1.391982	-2.802154
H	4.524913	-2.621304	-2.006855
H	5.511869	-1.815007	0.323087
H	5.368514	-0.103528	0.745773
H	6.470205	-0.611018	-0.528090
H	2.308797	1.282266	-2.266542
H	1.297723	-2.573338	2.311765
H	1.674890	2.550825	2.474208
H	1.440860	3.525824	-1.701818
H	-2.955701	-3.044226	0.289471
H	-4.259264	1.665091	-0.446945
H	-5.306653	-2.490658	-0.187901

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	C24	1.721007
Cl2	C28	1.725982
F3	C17	1.337065
F4	C23	1.336844
O5	C13	1.210236
O6	C16	1.212306
N7	C13	1.343578
N7	C11	1.484489
N7	C12	1.416875
N8	C19	1.370167
N8	C16	1.386857
N8	C13	1.423889
N9	C20	1.403763
N9	N10	1.365887
N9	C16	1.363986
N10	C19	1.280315
C11	C14	1.519494
C11	C15	1.521677
C11	H29	1.089524
C12	C17	1.388277
C12	C18	1.388972
C14	H32	1.088148
C14	H31	1.090138
C14	H30	1.089977
C15	H35	1.089971
C15	H33	1.088195
C15	H34	1.090359
C17	C21	1.379176
C18	H36	1.081716
C18	C22	1.383616
C19	H37	1.077711
C20	C24	1.392103
C20	C25	1.386906
C21	H38	1.082175
C21	C23	1.380387
C22	H39	1.081030
C22	C23	1.381734
C24	C26	1.384750
C25	H40	1.081601
C25	C27	1.382927
C26	H41	1.080882
C26	C28	1.384881
C27	H42	1.080719
C27	C28	1.385889

Solvation input


CPCM Dielectric	-0.03818895Eh
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	-2184.05988754	Eh
Nuclear Repulsion	3086.58381246	Eh
Electronic Energy	-5270.64370000	Eh
One Electron Energy	-9139.14364775	Eh
Two Electron Energy	3868.49994775	Eh
Potential Energy	-4361.85180150	Eh
Kinetic Energy	2177.79191396	Eh
Virial Ratio	2.00287813
Dispersion correction	-0.027570592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.46300	-34.55205	0.91095
y	-12.51946	13.16508	0.64563
z	-9.73428	9.84620	0.11192
μ [Debye]			2.85224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2184.05988754	Eh
Final Single Point Energy	-2184.08745813
CPCM Dielectric	-0.03818895	Eh
Nuclear Repulsion	3086.58381246	Eh
Dispersion correction	-0.027570592	Eh

Report data

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