Pyridalyl_CONF48_water

Title:	Pyridalyl_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352002
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_CONF48_water
Cl	-0.384019	2.234634	2.542024
Cl	-1.436086	2.611735	-2.724679
Cl	5.344127	1.249724	0.708310
Cl	3.791505	0.821017	-1.672043
F	0.258552	-4.178075	-0.976174
F	0.554958	-4.334932	1.153054
F	-1.140890	-5.272785	0.229871
O	-1.708673	3.372504	0.072352
O	-3.434761	0.401245	0.776336
O	1.541612	-0.970822	-0.910618
N	-2.550387	-1.236798	-0.562692
C	-4.075112	2.569910	-0.012527
C	-2.957202	3.234960	0.769634
C	-3.877763	1.112057	-0.381781
C	-0.922619	2.287889	-0.105527
C	-0.248557	1.641518	0.925006
C	-0.678761	1.810870	-1.396527
C	-2.706060	-0.703668	0.631781
C	0.770172	0.088790	-0.585965
C	0.578237	0.548409	0.708628
C	0.151303	0.739192	-1.649245
C	-2.140671	-1.245522	1.793049
C	-1.172199	-2.928071	0.401479
C	-1.369672	-2.374657	1.668963
C	-1.785540	-2.317016	-0.675044
C	-0.374939	-4.170212	0.204469
C	2.374797	-1.533605	0.079452
C	3.468387	-0.641067	0.582951
C	4.098340	0.332753	-0.055186
H	-4.969574	2.675511	0.607903
H	-4.277825	3.117506	-0.935663
H	-2.813404	2.733684	1.726442
H	-3.252673	4.259241	0.993093
H	-3.163092	1.000828	-1.194020
H	-4.821040	0.685892	-0.733062
H	1.052463	0.082912	1.560662
H	0.314751	0.397006	-2.662524
H	-2.299018	-0.775777	2.753999
H	-0.918472	-2.810133	2.550582
H	-1.674568	-2.706575	-1.680089
H	2.811926	-2.424251	-0.375873
H	1.791206	-1.874979	0.938758
H	3.790936	-0.851108	1.595901

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	1.727682
Cl2	C17	1.725953
Cl3	C29	1.725035
Cl4	C29	1.716618
F5	C26	1.339885
F6	C26	1.338527
F7	C26	1.342756
O8	C15	1.351263
O8	C13	1.436644
O9	C18	1.331441
O9	C14	1.429244
O10	C27	1.411085
O10	C19	1.350295
N11	C18	1.317280
N11	C25	1.328339
C12	C14	1.516783
C12	H31	1.092307
C12	C13	1.517824
C12	H30	1.093685
C13	H32	1.089696
C13	H33	1.089215
C14	H35	1.093063
C14	H34	1.087593
C15	C17	1.397746
C15	C16	1.390738
C16	C20	1.387550
C17	C21	1.378900
C18	C22	1.400648
C19	C21	1.391613
C19	C20	1.387105
C20	H36	1.080528
C21	H37	1.081915
C22	C24	1.372874
C22	H38	1.081277
C23	C25	1.381476
C23	C24	1.397061
C23	C26	1.489077
C24	H39	1.081884
C25	H40	1.083599
C27	C28	1.498691
C27	H41	1.091629
C27	H42	1.093399
C28	H43	1.083616
C28	C29	1.323777

Solvation input


CPCM Dielectric	-0.02963596Eh
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	-3115.25624123	Eh
Nuclear Repulsion	3801.40530892	Eh
Electronic Energy	-6916.66155014	Eh
One Electron Energy	-11860.08669170	Eh
Two Electron Energy	4943.42514156	Eh
Potential Energy	-6222.97137252	Eh
Kinetic Energy	3107.71513130	Eh
Virial Ratio	2.00242658
Dispersion correction	-0.033299037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.98152	26.24865	-0.73287
y	6.85927	-7.71424	-0.85497
z	6.00346	-4.40462	1.59884
μ [Debye]			4.97074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25624123	Eh
Final Single Point Energy	-3115.28954026
CPCM Dielectric	-0.02963596	Eh
Nuclear Repulsion	3801.40530892	Eh
Dispersion correction	-0.033299037	Eh

Report data

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