Pyridalyl_CONF95_water

Title:	Pyridalyl_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351996
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_CONF95_water
Cl	-1.269712	3.848255	1.552128
Cl	-2.187385	1.234976	-3.060999
Cl	5.777111	-1.998081	-0.150280
Cl	4.551166	0.314325	-1.356897
F	1.275526	-3.046318	1.861796
F	0.129127	-4.611807	0.935293
F	1.262812	-3.257481	-0.281068
O	-2.750484	3.246108	-0.884673
O	-3.790377	0.147609	0.452074
O	1.645972	0.008817	-0.122331
N	-2.003502	-0.659295	1.640055
C	-4.576000	2.402441	0.602577
C	-4.079577	2.711686	-0.798689
C	-3.886750	1.266448	1.335376
C	-1.689069	2.432043	-0.689342
C	-0.865178	2.610953	0.417439
C	-1.295236	1.447542	-1.598319
C	-2.775679	-0.704930	0.575687
C	0.595443	0.840451	-0.253357
C	0.265886	1.843066	0.650571
C	-0.184678	0.655404	-1.391109
C	-2.596247	-1.624696	-0.467039
C	-0.681372	-2.416825	0.722290
C	-1.534633	-2.487575	-0.384128
C	-0.965402	-1.488858	1.702443
C	0.492809	-3.325632	0.814716
C	2.519058	0.196181	0.982640
C	3.615447	-0.815831	0.888724
C	4.518199	-0.831414	-0.079634
H	-4.516122	3.289668	1.236246
H	-5.640003	2.175581	0.492642
H	-4.708234	3.493930	-1.222161
H	-4.187461	1.837687	-1.441239
H	-4.465671	0.983768	2.218037
H	-2.900686	1.559435	1.687488
H	0.851097	2.030109	1.539783
H	0.086584	-0.105741	-2.110211
H	-3.265200	-1.631169	-1.316361
H	-1.361055	-3.200374	-1.180289
H	-0.351115	-1.398060	2.589303
H	1.982336	0.059608	1.924460
H	2.929195	1.211893	0.977497
H	3.683419	-1.570914	1.659872

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	1.726871
Cl2	C17	1.726426
Cl3	C29	1.717836
Cl4	C29	1.716160
F5	C26	1.336802
F6	C26	1.342032
F7	C26	1.341004
O8	C13	1.435092
O8	C15	1.351835
O9	C18	1.331058
O9	C14	1.428745
O10	C19	1.346252
O10	C27	1.420685
N11	C25	1.330308
N11	C18	1.315758
C12	H31	1.093459
C12	H30	1.091922
C12	C13	1.518425
C12	C14	1.517412
C13	H32	1.089240
C13	H33	1.090130
C14	H34	1.092771
C14	H35	1.087266
C15	C17	1.396634
C15	C16	1.391319
C16	C20	1.386833
C17	C21	1.379767
C18	C22	1.401943
C19	C20	1.389579
C19	C21	1.391873
C20	H36	1.080812
C21	H37	1.081680
C22	H38	1.081151
C22	C24	1.370569
C23	C25	1.379310
C23	C26	1.487674
C23	C24	1.399007
C24	H39	1.082628
C25	H40	1.082642
C27	H42	1.095404
C27	H41	1.092588
C27	C28	1.495011
C28	H43	1.081406
C28	C29	1.323979

Solvation input


CPCM Dielectric	-0.02825547Eh
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	-3115.25844326	Eh
Nuclear Repulsion	3765.30772777	Eh
Electronic Energy	-6880.56617102	Eh
One Electron Energy	-11788.03208739	Eh
Two Electron Energy	4907.46591637	Eh
Potential Energy	-6222.98390460	Eh
Kinetic Energy	3107.72546134	Eh
Virial Ratio	2.00242395
Dispersion correction	-0.032525858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.37330	31.40258	-0.97072
y	13.79591	-13.81804	-0.02214
z	8.35229	-7.33557	1.01671
μ [Debye]			3.57346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25844326	Eh
Final Single Point Energy	-3115.29096911
CPCM Dielectric	-0.02825547	Eh
Nuclear Repulsion	3765.30772777	Eh
Dispersion correction	-0.032525858	Eh

Report data

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