Pyridalyl_CONF26_water

Title:	Pyridalyl_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352008
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H14Cl4F3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyridalyl_CONF26_water
Cl	-1.308754	1.817165	2.950600
Cl	-0.555868	2.863721	-2.274801
Cl	5.376476	1.465344	-1.195675
Cl	3.942469	0.569236	1.126299
F	0.451452	-4.063171	1.250268
F	-1.016180	-5.247979	0.226731
F	0.439459	-4.138584	-0.899611
O	-1.737022	3.295606	0.352347
O	-3.667482	0.342295	0.033486
O	1.650361	-1.050221	0.151207
N	-2.280606	-1.121508	-1.058861
C	-3.941685	2.630955	-0.618123
C	-3.145830	3.125529	0.575403
C	-3.650055	1.220420	-1.094622
C	-0.931924	2.211253	0.301995
C	-0.634077	1.417757	1.411652
C	-0.270979	1.887503	-0.879171
C	-2.893068	-0.741054	0.041887
C	0.843079	0.030560	0.130441
C	0.228813	0.343217	1.338444
C	0.608609	0.821325	-0.986691
C	-2.784085	-1.429388	1.258362
C	-1.267872	-2.908754	0.151019
C	-1.960844	-2.525256	1.304214
C	-1.470201	-2.174263	-0.999250
C	-0.351787	-4.082407	0.177653
C	2.399232	-1.374023	-0.998496
C	3.482379	-0.403913	-1.359554
C	4.159152	0.415111	-0.569792
H	-4.991997	2.710816	-0.324020
H	-3.811164	3.300432	-1.471113
H	-3.327667	2.489608	1.441407
H	-3.496375	4.122904	0.837449
H	-2.693149	1.162273	-1.607392
H	-4.412312	0.904054	-1.810819
H	0.434390	-0.252904	2.217396
H	1.071942	0.623704	-1.942955
H	-3.319398	-1.090403	2.134477
H	-1.848918	-3.068263	2.233942
H	-0.975130	-2.431749	-1.927301
H	1.748447	-1.502530	-1.868728
H	2.843714	-2.350002	-0.794543
H	3.753296	-0.406606	-2.408836

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	C16	1.727159
Cl2	C17	1.726831
Cl3	C29	1.725282
Cl4	C29	1.716808
F5	C26	1.340174
F6	C26	1.342529
F7	C26	1.337806
O8	C13	1.436461
O8	C15	1.351495
O9	C18	1.331703
O9	C14	1.429697
O10	C19	1.349156
O10	C27	1.409777
N11	C25	1.329888
N11	C18	1.315865
C12	H31	1.092166
C12	H30	1.093631
C12	C14	1.517138
C12	C13	1.517397
C13	H33	1.089177
C13	H32	1.089689
C14	H35	1.092731
C14	H34	1.087191
C15	C16	1.396312
C15	C17	1.391695
C16	C20	1.380063
C17	C21	1.386352
C18	C22	1.401960
C19	C20	1.390809
C19	C21	1.388621
C20	H36	1.081748
C21	H37	1.080820
C22	C24	1.371406
C22	H38	1.081225
C23	C25	1.379686
C23	C24	1.398978
C23	C26	1.489088
C24	H39	1.082487
C25	H40	1.082900
C27	H42	1.091648
C27	C28	1.498227
C27	H41	1.094230
C28	H43	1.083696
C28	C29	1.323838

Solvation input


CPCM Dielectric	-0.02922078Eh
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	-3115.25644424	Eh
Nuclear Repulsion	3802.76240203	Eh
Electronic Energy	-6918.01884627	Eh
One Electron Energy	-11863.14072154	Eh
Two Electron Energy	4945.12187527	Eh
Potential Energy	-6222.96957101	Eh
Kinetic Energy	3107.71312677	Eh
Virial Ratio	2.00242729
Dispersion correction	-0.033166313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.92451	26.88328	-1.04123
y	7.49206	-8.19300	-0.70094
z	-6.42466	5.64085	-0.78381
μ [Debye]			3.76138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25644424	Eh
Final Single Point Energy	-3115.28961055
CPCM Dielectric	-0.02922078	Eh
Nuclear Repulsion	3802.76240203	Eh
Dispersion correction	-0.033166313	Eh

Report data

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