Pyridalyl_CONF25_gas

Title:	Pyridalyl_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352062
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_CONF25_gas
Cl	-0.974655	1.018086	-2.385557
Cl	-1.220651	4.268287	1.897292
Cl	4.871538	-0.009187	-2.426265
Cl	2.900601	-1.993640	-1.745211
F	1.165232	-3.687110	0.983129
F	-0.650298	-4.817126	0.785031
F	0.172943	-3.813676	-0.926399
O	-2.040848	3.239113	-0.789692
O	-3.164393	0.723178	1.549081
O	2.062830	0.523117	1.678030
N	-2.577641	-0.966142	0.121891
C	-4.032830	1.760283	-0.528893
C	-3.385976	3.135237	-0.331446
C	-4.311173	0.987420	0.747166
C	-1.077328	2.536992	-0.167102
C	-0.457288	1.467399	-0.805654
C	-0.572644	2.891159	1.086263
C	-2.399876	-0.323104	1.255892
C	1.061067	1.138402	1.014161
C	0.599716	0.768098	-0.240147
C	0.472814	2.211434	1.676535
C	-1.441163	-0.701694	2.204884
C	-0.829836	-2.474259	0.718577
C	-0.662147	-1.797738	1.928693
C	-1.805294	-2.008749	-0.145783
C	-0.037563	-3.695772	0.388582
C	2.762261	-0.528673	1.050112
C	3.650016	-0.042270	-0.051671
C	3.788782	-0.609982	-1.241065
H	-5.008503	1.903622	-1.002932
H	-3.457623	1.154082	-1.227450
H	-3.463527	3.451063	0.712800
H	-3.911341	3.881834	-0.924912
H	-4.824692	0.054126	0.505458
H	-4.963394	1.569392	1.401019
H	1.022448	-0.054203	-0.797171
H	0.844433	2.514912	2.645601
H	-1.334163	-0.146391	3.125352
H	0.075779	-2.121289	2.650803
H	-1.984723	-2.489950	-1.099980
H	2.083632	-1.311496	0.707788
H	3.377905	-0.963393	1.840281
H	4.252852	0.832649	0.160221

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	1.722105
Cl2	C17	1.724576
Cl3	C29	1.714064
Cl4	C29	1.719749
F5	C26	1.341744
F6	C26	1.337928
F7	C26	1.336933
O8	C13	1.424833
O8	C15	1.344977
O9	C14	1.424077
O9	C18	1.328590
O10	C19	1.350121
O10	C27	1.410584
N11	C25	1.324839
N11	C18	1.315696
C12	C13	1.532287
C12	H30	1.094165
C12	H31	1.089185
C12	C14	1.517603
C13	H32	1.093714
C13	H33	1.088861
C14	H34	1.092320
C14	H35	1.091608
C15	C16	1.391484
C15	C17	1.396805
C16	C20	1.387832
C17	C21	1.379648
C18	C22	1.401088
C19	C21	1.391466
C19	C20	1.386816
C20	H36	1.079424
C21	H37	1.081336
C22	C24	1.372756
C22	H38	1.080311
C23	C24	1.396489
C23	C25	1.383957
C23	C26	1.492879
C24	H39	1.081972
C25	H40	1.083624
C27	H42	1.091955
C27	H41	1.091116
C27	C28	1.496203
C28	H43	1.083417
C28	C29	1.325221

Total SCF energy

	Value	Units
Total Energy	-3115.24706631	Eh
Nuclear Repulsion	3823.77386249	Eh
Electronic Energy	-6939.02092880	Eh
One Electron Energy	-11904.50828119	Eh
Two Electron Energy	4965.48735239	Eh
Potential Energy	-6223.01481012	Eh
Kinetic Energy	3107.76774381	Eh
Virial Ratio	2.00240665
Dispersion correction	-0.033417971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.43327	23.99134	-0.44193
y	14.77284	-14.73195	0.04089
z	13.63893	-12.74087	0.89806
μ [Debye]			2.54622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.24706631	Eh
Final Single Point Energy	-3115.28048428
Nuclear Repulsion	3823.77386249	Eh
Dispersion correction	-0.033417971	Eh

Report data

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