Pyridalyl_CONF23_water

Title:	Pyridalyl_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352010
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_CONF23_water
Cl	-0.000656	3.193951	1.124211
Cl	-2.394438	1.134426	-3.232980
Cl	5.678715	1.466038	-0.148740
Cl	4.209997	0.291020	2.031538
F	-0.396454	-3.831941	-1.244514
F	0.781510	-3.988447	0.552091
F	-1.138695	-4.948349	0.431774
O	-2.069196	3.059998	-1.040860
O	-3.002819	0.748781	1.860767
O	1.507300	-1.136188	-1.109758
N	-2.924030	-1.056039	0.441674
C	-4.026502	1.841394	-0.090139
C	-3.099521	3.058478	-0.037579
C	-4.226702	1.180333	1.259458
C	-1.177805	2.042819	-1.009070
C	-0.161181	1.952435	-0.065033
C	-1.205365	1.045566	-1.987117
C	-2.406276	-0.364328	1.437305
C	0.685702	-0.068094	-1.028271
C	0.765855	0.920439	-0.056682
C	-0.298903	0.005705	-2.009430
C	-1.239603	-0.745584	2.110969
C	-1.116716	-2.603528	0.618062
C	-0.595170	-1.884133	1.694020
C	-2.282781	-2.144815	0.034533
C	-0.466321	-3.835862	0.094017
C	2.603060	-1.249705	-0.218430
C	3.679586	-0.265594	-0.550180
C	4.414489	0.401627	0.325467
H	-5.013438	2.139398	-0.449451
H	-3.669092	1.098400	-0.800758
H	-2.649723	3.164212	0.951472
H	-3.655060	3.975147	-0.226162
H	-4.925818	0.346762	1.175215
H	-4.641895	1.888809	1.976408
H	1.516763	0.910190	0.719805
H	-0.353632	-0.755780	-2.776237
H	-0.859301	-0.151962	2.930679
H	0.308971	-2.198136	2.197791
H	-2.736577	-2.669467	-0.798588
H	2.988188	-2.258079	-0.375615
H	2.278036	-1.187633	0.822990
H	3.900646	-0.129719	-1.603030

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	1.726682
Cl2	C17	1.724519
Cl3	C29	1.719334
Cl4	C29	1.721839
F5	C26	1.340359
F6	C26	1.337982
F7	C26	1.343054
O8	C15	1.352864
O8	C13	1.438105
O9	C18	1.331989
O9	C14	1.430279
O10	C27	1.417054
O10	C19	1.349996
N11	C25	1.327553
N11	C18	1.318262
C12	H31	1.088467
C12	C13	1.530800
C12	C14	1.516078
C12	H30	1.091767
C13	H32	1.091659
C13	H33	1.088333
C14	H35	1.090110
C14	H34	1.091192
C15	C17	1.397086
C15	C16	1.390288
C16	C20	1.387257
C17	C21	1.379667
C18	C22	1.400109
C19	C20	1.388383
C19	C21	1.391965
C20	H36	1.080231
C21	H37	1.082057
C22	H38	1.081176
C22	C24	1.373111
C23	C25	1.382256
C23	C26	1.488719
C23	C24	1.395430
C24	H39	1.081598
C25	H40	1.084104
C27	C28	1.495808
C27	H41	1.090802
C27	H42	1.092726
C28	H43	1.084354
C28	C29	1.323640

Solvation input


CPCM Dielectric	-0.02768566Eh
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	-3115.25742053	Eh
Nuclear Repulsion	3775.02531375	Eh
Electronic Energy	-6890.28273428	Eh
One Electron Energy	-11806.99261516	Eh
Two Electron Energy	4916.70988088	Eh
Potential Energy	-6222.95460619	Eh
Kinetic Energy	3107.69718566	Eh
Virial Ratio	2.00243275
Dispersion correction	-0.032800878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.99882	25.84474	-0.15408
y	7.64371	-8.01653	-0.37281
z	4.07002	-2.91415	1.15587
μ [Debye]			3.11178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25742053	Eh
Final Single Point Energy	-3115.2902214
CPCM Dielectric	-0.02768566	Eh
Nuclear Repulsion	3775.02531375	Eh
Dispersion correction	-0.032800878	Eh

Report data

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