Pyridalyl_CONF27_water

Title:	Pyridalyl_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352007
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_CONF27_water
Cl	-1.889563	1.356673	-2.897362
Cl	-0.134235	3.141875	1.869695
Cl	5.446193	1.578647	-0.183881
Cl	3.587180	0.359106	-2.003310
F	0.290007	-4.201453	-0.569447
F	0.678303	-3.914275	1.526330
F	-0.951848	-5.165967	0.892032
O	-1.811788	3.211473	-0.512998
O	-3.615910	0.397524	0.647231
O	1.601740	-1.115906	-0.349353
N	-2.024961	-0.881843	1.687773
C	-3.786508	2.768158	0.949894
C	-3.235947	3.040848	-0.437479
C	-3.395052	1.449803	1.589351
C	-1.003903	2.129272	-0.460556
C	-0.923461	1.175249	-1.477236
C	-0.120800	1.967929	0.603177
C	-2.835596	-0.681101	0.671140
C	0.794849	-0.034963	-0.323958
C	-0.052599	0.106327	-1.417364
C	0.776002	0.914165	0.689400
C	-2.936222	-1.559337	-0.417112
C	-1.212371	-2.849616	0.618281
C	-2.112686	-2.655604	-0.434250
C	-1.215591	-1.936026	1.651309
C	-0.299955	-4.024366	0.619974
C	2.584412	-1.264972	0.650458
C	3.686347	-0.249997	0.633611
C	4.157342	0.449305	-0.386804
H	-3.502198	3.565766	1.639624
H	-4.874300	2.821724	0.851213
H	-3.637957	3.989626	-0.790434
H	-3.574096	2.276153	-1.136329
H	-4.002837	1.271067	2.479720
H	-2.357346	1.457993	1.913468
H	-0.018976	-0.616639	-2.221570
H	1.421989	0.849938	1.553545
H	-3.627898	-1.361202	-1.224068
H	-2.159852	-3.344699	-1.267829
H	-0.553293	-2.043371	2.501169
H	3.008113	-2.259662	0.498939
H	2.133698	-1.264873	1.647505
H	4.168114	-0.100736	1.592560

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	1.727144
Cl2	C17	1.726962
Cl3	C29	1.725609
Cl4	C29	1.716483
F5	C26	1.339454
F6	C26	1.338129
F7	C26	1.342473
O8	C13	1.436330
O8	C15	1.351513
O9	C18	1.331500
O9	C14	1.429566
O10	C27	1.409783
O10	C19	1.349131
N11	C25	1.329553
N11	C18	1.315663
C12	H31	1.093572
C12	C14	1.516642
C12	H30	1.092126
C12	C13	1.517327
C13	H32	1.089206
C13	H33	1.089722
C14	H35	1.087176
C14	H34	1.092752
C15	C16	1.396520
C15	C17	1.391916
C16	C20	1.380065
C17	C21	1.386401
C18	C22	1.402040
C19	C20	1.390564
C19	C21	1.388558
C20	H36	1.081923
C21	H37	1.080820
C22	H38	1.081134
C22	C24	1.371243
C23	C24	1.398581
C23	C25	1.379059
C23	C26	1.487462
C24	H39	1.082557
C25	H40	1.082785
C27	C28	1.498239
C27	H42	1.094187
C27	H41	1.091737
C28	H43	1.083495
C28	C29	1.323672

Solvation input


CPCM Dielectric	-0.02923821Eh
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	-3115.25626438	Eh
Nuclear Repulsion	3808.37616062	Eh
Electronic Energy	-6923.63242500	Eh
One Electron Energy	-11874.35144056	Eh
Two Electron Energy	4950.71901556	Eh
Potential Energy	-6222.98365894	Eh
Kinetic Energy	3107.72739456	Eh
Virial Ratio	2.00242263
Dispersion correction	-0.033289647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.06173	25.24768	-0.81405
y	8.68174	-9.25763	-0.57589
z	10.25786	-9.24273	1.01513
μ [Debye]			3.61687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25626438	Eh
Final Single Point Energy	-3115.28955403
CPCM Dielectric	-0.02923821	Eh
Nuclear Repulsion	3808.37616062	Eh
Dispersion correction	-0.033289647	Eh

Report data

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