Pyridalyl_CONF37_gas

Title:	Pyridalyl_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352058
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_CONF37_gas
Cl	-2.724278	1.364137	3.046005
Cl	0.262810	3.736210	-0.758475
Cl	3.375798	-1.240863	-2.761932
Cl	4.288199	1.106421	-1.366882
F	1.195189	-4.092347	-0.674770
F	0.227504	-4.119072	1.249566
F	-0.705313	-5.075011	-0.428892
O	-2.229605	3.279654	0.900641
O	-2.790380	0.645865	-1.157416
O	1.808592	-0.346111	1.860414
N	-2.553463	-1.293405	0.031479
C	-4.138335	2.483882	-0.449575
C	-2.901317	3.360864	-0.356071
C	-3.893176	0.992256	-0.323595
C	-1.227414	2.396984	1.060769
C	-1.320563	1.409833	2.047690
C	-0.024188	2.453235	0.362989
C	-2.113105	-0.465680	-0.893260
C	0.863197	0.562312	1.538535
C	-0.308627	0.502553	2.285683
C	1.006606	1.547768	0.573196
C	-0.949202	-0.699158	-1.634559
C	-0.696692	-2.727126	-0.394605
C	-0.246137	-1.852111	-1.382486
C	-1.857199	-2.390630	0.280559
C	0.004746	-4.001404	-0.064763
C	3.065311	-0.300993	1.223777
C	3.010083	-0.922168	-0.136463
C	3.496396	-0.415740	-1.259077
H	-4.863795	2.766327	0.316833
H	-4.602743	2.709704	-1.414301
H	-3.196247	4.405579	-0.459607
H	-2.228869	3.135711	-1.183007
H	-4.780031	0.431959	-0.633376
H	-3.692827	0.713826	0.708530
H	-0.418060	-0.246257	3.057721
H	1.905564	1.658952	-0.014247
H	-0.620278	0.012441	-2.378235
H	0.649103	-2.061002	-1.952206
H	-2.256078	-3.032201	1.058898
H	3.723384	-0.898325	1.857907
H	3.475367	0.712521	1.201697
H	2.543191	-1.897321	-0.189682

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	1.723118
Cl2	C17	1.728026
Cl3	C29	1.718704
Cl4	C29	1.719171
F5	C26	1.340721
F6	C26	1.338255
F7	C26	1.337687
O8	C15	1.345041
O8	C13	1.427276
O9	C14	1.425273
O9	C18	1.328161
O10	C19	1.350041
O10	C27	1.409498
N11	C25	1.323150
N11	C18	1.316885
C12	C14	1.516879
C12	H30	1.092451
C12	H31	1.094242
C12	C13	1.519228
C13	H32	1.090474
C13	H33	1.089359
C14	H35	1.087633
C14	H34	1.093805
C15	C16	1.398984
C15	C17	1.392054
C16	C20	1.379787
C17	C21	1.388018
C18	C22	1.399538
C19	C20	1.391033
C19	C21	1.386928
C20	H36	1.081080
C21	H37	1.079619
C22	H38	1.080564
C22	C24	1.373733
C23	C25	1.384143
C23	C24	1.394475
C23	C26	1.491508
C24	H39	1.081513
C25	H40	1.084679
C27	H42	1.093547
C27	C28	1.496383
C27	H41	1.091781
C28	H43	1.082471
C28	C29	1.324097

Total SCF energy

	Value	Units
Total Energy	-3115.25068003	Eh
Nuclear Repulsion	3795.20376669	Eh
Electronic Energy	-6910.45444672	Eh
One Electron Energy	-11846.98947430	Eh
Two Electron Energy	4936.53502758	Eh
Potential Energy	-6223.00824580	Eh
Kinetic Energy	3107.75756576	Eh
Virial Ratio	2.00241110
Dispersion correction	-0.032484379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.15894	21.33351	0.17457
y	13.63905	-13.30121	0.33784
z	2.40674	-2.86029	-0.45355
μ [Debye]			1.50443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25068003	Eh
Final Single Point Energy	-3115.28316441
Nuclear Repulsion	3795.20376669	Eh
Dispersion correction	-0.032484379	Eh

Report data

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