Pyridalyl_CONF96_water

Title:	Pyridalyl_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351995
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_CONF96_water
Cl	-2.665983	1.908751	2.859952
Cl	-0.378006	3.908898	-1.575772
Cl	3.541109	-2.074492	-2.666818
Cl	4.826079	-2.131426	-0.095129
F	0.029856	-4.607184	0.502083
F	1.679797	-3.301685	0.067926
F	0.697097	-3.199134	1.978175
O	-2.622429	3.480245	0.393889
O	-3.149319	0.422752	-1.111066
O	1.779022	0.271589	1.272625
N	-2.523905	-1.165488	0.421160
C	-4.569693	2.284147	-0.581188
C	-3.431591	3.268059	-0.776169
C	-4.179651	0.864588	-0.223255
C	-1.520625	2.718402	0.564159
C	-1.406226	1.886723	1.680614
C	-0.411121	2.770378	-0.275414
C	-2.287768	-0.504423	-0.694988
C	0.755060	1.109544	0.998599
C	-0.302653	1.087726	1.902886
C	0.712251	1.980259	-0.082218
C	-1.162725	-0.733642	-1.495327
C	-0.465368	-2.336273	0.133434
C	-0.250867	-1.670828	-1.073699
C	-1.621832	-2.046778	0.833978
C	0.485358	-3.353790	0.664094
C	3.007009	0.386770	0.564070
C	2.953589	-0.299234	-0.762520
C	3.678305	-1.350724	-1.111152
H	-5.253544	2.636058	0.194547
H	-5.135509	2.295671	-1.516882
H	-3.848403	4.245172	-1.019320
H	-2.818721	2.964385	-1.623992
H	-5.046837	0.205588	-0.312172
H	-3.840769	0.804972	0.807883
H	-0.257967	0.445594	2.772614
H	1.530044	2.072367	-0.782394
H	-1.015930	-0.180729	-2.412744
H	0.620129	-1.870978	-1.681964
H	-1.850967	-2.547091	1.768245
H	3.755556	-0.059564	1.214997
H	3.282302	1.437519	0.431730
H	2.268890	0.088793	-1.507635

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	1.725778
Cl2	C17	1.728657
Cl3	C29	1.721267
Cl4	C29	1.720228
F5	C26	1.343401
F6	C26	1.335970
F7	C26	1.339985
O8	C15	1.350322
O8	C13	1.438333
O9	C14	1.430039
O9	C18	1.332308
O10	C27	1.422417
O10	C19	1.351206
N11	C25	1.326961
N11	C18	1.318542
C12	C14	1.515057
C12	H30	1.092364
C12	H31	1.093528
C12	C13	1.517029
C13	H32	1.089773
C13	H33	1.089326
C14	H34	1.092794
C14	H35	1.087033
C15	C17	1.392330
C15	C16	1.396871
C16	C20	1.380462
C17	C21	1.386931
C18	C22	1.399573
C19	C20	1.391750
C19	C21	1.388576
C20	H36	1.082015
C21	H37	1.080516
C22	H38	1.081164
C22	C24	1.373890
C23	C25	1.382743
C23	C26	1.490242
C23	C24	1.394990
C24	H39	1.081055
C25	H40	1.084284
C27	H41	1.087770
C27	H42	1.094246
C27	C28	1.494422
C28	C29	1.323778
C28	H43	1.083778

Solvation input


CPCM Dielectric	-0.02844757Eh
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	-3115.25738866	Eh
Nuclear Repulsion	3802.12233894	Eh
Electronic Energy	-6917.37972760	Eh
One Electron Energy	-11861.24102807	Eh
Two Electron Energy	4943.86130047	Eh
Potential Energy	-6222.95508293	Eh
Kinetic Energy	3107.69769427	Eh
Virial Ratio	2.00243257
Dispersion correction	-0.033057171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.94119	25.97452	0.03333
y	20.13107	-19.15058	0.98049
z	-3.91299	2.61271	-1.30028
μ [Debye]			4.14024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25738866	Eh
Final Single Point Energy	-3115.29044583
CPCM Dielectric	-0.02844757	Eh
Nuclear Repulsion	3802.12233894	Eh
Dispersion correction	-0.033057171	Eh

Report data

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