Pyridalyl_CONF95_octanol

Title:	Pyridalyl_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352022
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_octanol
Cl	-1.261426	3.890362	1.529254
Cl	-2.179146	1.214393	-3.046354
Cl	5.789572	-1.970422	-0.134759
Cl	4.560829	0.340490	-1.345210
F	1.246766	-3.102607	1.832521
F	0.081237	-4.655331	0.905924
F	1.226135	-3.310251	-0.311178
O	-2.746077	3.243994	-0.888721
O	-3.784149	0.150927	0.439969
O	1.657158	0.030149	-0.093492
N	-1.975647	-0.645356	1.595694
C	-4.564776	2.402869	0.607800
C	-4.075497	2.714973	-0.795722
C	-3.870019	1.263910	1.330544
C	-1.684652	2.437488	-0.687491
C	-0.857394	2.634863	0.413836
C	-1.288608	1.441802	-1.584229
C	-2.781056	-0.712133	0.558498
C	0.606730	0.858150	-0.234477
C	0.275948	1.872833	0.655528
C	-0.175022	0.655894	-1.368612
C	-2.642255	-1.664687	-0.461695
C	-0.706529	-2.451183	0.700942
C	-1.589430	-2.538692	-0.381185
C	-0.952563	-1.491322	1.661335
C	0.458467	-3.372808	0.786800
C	2.538691	0.234174	0.999453
C	3.635421	-0.778065	0.909818
C	4.538030	-0.795928	-0.059185
H	-4.502090	3.288924	1.243455
H	-5.629880	2.175553	0.503778
H	-4.703101	3.501695	-1.213556
H	-4.192771	1.842696	-1.439616
H	-4.441631	0.975441	2.217051
H	-2.880632	1.553575	1.677271
H	0.863566	2.075755	1.539837
H	0.098594	-0.113419	-2.078498
H	-3.336184	-1.690754	-1.290594
H	-1.447679	-3.276387	-1.161233
H	-0.315497	-1.384564	2.530906
H	2.012345	0.111492	1.949719
H	2.948543	1.250291	0.977119
H	3.700270	-1.535665	1.679579

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	1.727332
Cl2	C17	1.727015
Cl3	C29	1.717994
Cl4	C29	1.716341
F5	C26	1.337145
F6	C26	1.342147
F7	C26	1.341187
O8	C13	1.433830
O8	C15	1.348172
O9	C18	1.328577
O9	C14	1.428016
O10	C19	1.344939
O10	C27	1.418892
N11	C25	1.329161
N11	C18	1.314883
C12	H31	1.094047
C12	H30	1.092282
C12	C13	1.518775
C12	C14	1.517325
C13	H32	1.089680
C13	H33	1.090514
C14	H34	1.093549
C14	H35	1.087664
C15	C17	1.397276
C15	C16	1.391486
C16	C20	1.386928
C17	C21	1.379933
C18	C22	1.402647
C19	C20	1.389643
C19	C21	1.392231
C20	H36	1.080960
C21	H37	1.081964
C22	H38	1.081337
C22	C24	1.370696
C23	C25	1.379935
C23	C26	1.487945
C23	C24	1.399347
C24	H39	1.082941
C25	H40	1.083238
C27	H42	1.095888
C27	H41	1.093205
C27	C28	1.495152
C28	H43	1.081987
C28	C29	1.324382

Solvation input


CPCM Dielectric	-0.02391833Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3115.27105736	Eh
Nuclear Repulsion	3758.11880497	Eh
Electronic Energy	-6873.38986233	Eh
One Electron Energy	-11773.65942965	Eh
Two Electron Energy	4900.26956731	Eh
Potential Energy	-6222.99071513	Eh
Kinetic Energy	3107.71965777	Eh
Virial Ratio	2.00242988
Dispersion correction	-0.032247072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.28371	31.29482	-0.98889
y	13.86937	-13.86463	0.00474
z	8.49544	-7.51811	0.97733
μ [Debye]			3.53402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.27105736	Eh
Final Single Point Energy	-3115.30330443
CPCM Dielectric	-0.02391833	Eh
Nuclear Repulsion	3758.11880497	Eh
Dispersion correction	-0.032247072	Eh

Report data

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