Pyridalyl_CONF132_octanol

Title:	Pyridalyl_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352041
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_CONF132_octanol
Cl	-1.694807	2.834467	2.678204
Cl	-1.651918	3.001461	-2.700279
Cl	5.584899	-2.245459	-0.359222
Cl	3.674105	-0.847635	-1.978146
F	1.405937	-3.173302	1.750284
F	0.191640	-4.619873	0.732725
F	1.445270	-3.291613	-0.400777
O	-2.742089	3.556084	-0.058558
O	-3.581413	0.194652	0.342637
O	1.792414	0.435110	-0.148718
N	-1.963237	-1.044964	-0.703098
C	-4.671465	2.078943	-0.636459
C	-4.008143	3.021648	0.352378
C	-3.955840	0.769656	-0.908987
C	-1.645105	2.774044	-0.020778
C	-1.041881	2.343349	1.155525
C	-0.995083	2.428371	-1.209964
C	-2.565263	-0.658455	0.401234
C	0.695250	1.205622	-0.037932
C	0.106042	1.562349	1.167129
C	0.149605	1.661284	-1.235856
C	-2.190685	-1.105058	1.676089
C	-0.475245	-2.373988	0.599239
C	-1.136814	-1.977440	1.765437
C	-0.932365	-1.877576	-0.605998
C	0.640800	-3.356558	0.664058
C	2.469001	0.061414	1.023075
C	3.645998	-0.804631	0.748081
C	4.188134	-1.223132	-0.384771
H	-5.665796	1.876493	-0.227420
H	-4.830944	2.576776	-1.595501
H	-3.932443	2.549354	1.332091
H	-4.642449	3.899031	0.475071
H	-3.082770	0.912557	-1.541669
H	-4.619811	0.082746	-1.441427
H	0.514326	1.254443	2.119225
H	0.619106	1.402043	-2.175765
H	-2.717661	-0.765309	2.557044
H	-0.827790	-2.339660	2.737301
H	-0.465891	-2.155048	-1.544097
H	1.809264	-0.486471	1.706385
H	2.818754	0.945466	1.572991
H	4.126605	-1.138006	1.660843

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	1.728022
Cl2	C17	1.726529
Cl3	C29	1.731115
Cl4	C29	1.715829
F5	C26	1.341232
F6	C26	1.342544
F7	C26	1.336137
O8	C13	1.434358
O8	C15	1.347734
O9	C18	1.328076
O9	C14	1.427371
O10	C27	1.403751
O10	C19	1.345262
N11	C25	1.328672
N11	C18	1.315817
C12	C13	1.518712
C12	H31	1.092260
C12	C14	1.516781
C12	H30	1.094072
C13	H33	1.089586
C13	H32	1.090243
C14	H34	1.087639
C14	H35	1.093707
C15	C17	1.398636
C15	C16	1.390347
C16	C20	1.388461
C17	C21	1.378188
C18	C22	1.401791
C19	C21	1.392975
C19	C20	1.388017
C20	H36	1.080735
C21	H37	1.082158
C22	C24	1.371013
C22	H38	1.081302
C23	C25	1.381296
C23	C26	1.488355
C23	C24	1.398192
C24	H39	1.082229
C25	H40	1.083798
C27	H41	1.096514
C27	H42	1.098309
C27	C28	1.486936
C28	H43	1.084092
C28	C29	1.323786

Solvation input


CPCM Dielectric	-0.02495066Eh
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	-3115.26791236	Eh
Nuclear Repulsion	3782.05651587	Eh
Electronic Energy	-6897.32442823	Eh
One Electron Energy	-11821.40594389	Eh
Two Electron Energy	4924.08151566	Eh
Potential Energy	-6222.99207185	Eh
Kinetic Energy	3107.72415949	Eh
Virial Ratio	2.00242742
Dispersion correction	-0.032609705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.49512	29.41132	-1.08379
y	14.70568	-14.58235	0.12333
z	6.43943	-4.68589	1.75354
μ [Debye]			5.24911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.26791236	Eh
Final Single Point Energy	-3115.30052207
CPCM Dielectric	-0.02495066	Eh
Nuclear Repulsion	3782.05651587	Eh
Dispersion correction	-0.032609705	Eh

Report data

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