Pyridalyl_CONF13_gas

Title:	Pyridalyl_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352070
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_CONF13_gas
Cl	-3.147312	0.586536	2.952361
Cl	0.095069	3.855069	0.167093
Cl	3.324326	-0.605675	-2.754771
Cl	4.179355	1.351089	-0.823530
F	1.159033	-3.840712	-1.864154
F	0.676045	-4.199020	0.202516
F	-0.550476	-5.048213	-1.340585
O	-2.397154	3.099086	1.449867
O	-2.997466	0.590778	-0.849736
O	1.532396	-0.738589	1.875200
N	-1.163762	-0.500140	-1.665538
C	-3.333749	2.944418	-0.855632
C	-3.560370	2.912611	0.648817
C	-2.526075	1.797393	-1.439753
C	-1.461533	2.134597	1.513798
C	-1.642989	0.917403	2.174266
C	-0.198923	2.360414	0.974708
C	-2.238214	-0.495277	-0.910410
C	0.607647	0.228821	1.702348
C	-0.640032	-0.027068	2.262601
C	0.831038	1.434976	1.053141
C	-2.645055	-1.596023	-0.141014
C	-0.718230	-2.738056	-0.978455
C	-1.868352	-2.723230	-0.182340
C	-0.417803	-1.598640	-1.698264
C	0.141408	-3.954470	-1.003636
C	2.818996	-0.583962	1.319130
C	2.818724	-0.874174	-0.147963
C	3.366775	-0.138570	-1.103195
H	-4.329997	2.955531	-1.308097
H	-2.851895	3.880050	-1.146864
H	-4.088703	2.000654	0.928936
H	-4.204062	3.749440	0.918814
H	-1.459706	1.917915	-1.255649
H	-2.651934	1.757010	-2.525296
H	-0.813926	-0.960088	2.780139
H	1.777604	1.685391	0.598048
H	-3.532601	-1.535342	0.472406
H	-2.148172	-3.589339	0.403645
H	0.455082	-1.548703	-2.338266
H	3.433214	-1.330391	1.826407
H	3.249362	0.394236	1.550023
H	2.346431	-1.802169	-0.443170

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	1.725657
Cl2	C17	1.724142
Cl3	C29	1.716884
Cl4	C29	1.719762
F5	C26	1.337532
F6	C26	1.341806
F7	C26	1.337353
O8	C13	1.424614
O8	C15	1.345256
O9	C18	1.326522
O9	C14	1.423464
O10	C27	1.410129
O10	C19	1.349415
N11	C18	1.313274
N11	C25	1.328242
C12	C13	1.521754
C12	H31	1.091974
C12	H30	1.094239
C12	C14	1.519606
C13	H33	1.089734
C13	H32	1.090536
C14	H35	1.093561
C14	H34	1.088835
C15	C16	1.396677
C15	C17	1.391329
C16	C20	1.380490
C17	C21	1.386869
C18	C22	1.403257
C19	C21	1.387870
C19	C20	1.391426
C20	H36	1.081023
C21	H37	1.079724
C22	C24	1.369515
C22	H38	1.080604
C23	C26	1.489723
C23	C25	1.380815
C23	C24	1.398857
C24	H39	1.082507
C25	H40	1.083524
C27	H42	1.093342
C27	C28	1.495522
C27	H41	1.091673
C28	H43	1.082304
C28	C29	1.324364

Total SCF energy

	Value	Units
Total Energy	-3115.25084701	Eh
Nuclear Repulsion	3809.25169240	Eh
Electronic Energy	-6924.50253941	Eh
One Electron Energy	-11875.16362803	Eh
Two Electron Energy	4950.66108862	Eh
Potential Energy	-6223.01441771	Eh
Kinetic Energy	3107.76357070	Eh
Virial Ratio	2.00240922
Dispersion correction	-0.033007985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.73247	20.45895	-0.27352
y	12.48437	-12.44359	0.04077
z	4.04490	-4.04592	-0.00102
μ [Debye]			0.70293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25084701	Eh
Final Single Point Energy	-3115.28385499
Nuclear Repulsion	3809.2516924	Eh
Dispersion correction	-0.033007985	Eh

Report data

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