Pyridalyl_CONF17_octanol

Title:	Pyridalyl_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352037
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_CONF17_octanol
Cl	-2.001239	2.080745	2.935370
Cl	-0.062419	2.723581	-2.041557
Cl	5.701593	1.455241	-0.696559
Cl	4.101289	-0.248667	-2.377880
F	0.461283	-3.789480	1.311602
F	-0.868809	-4.982565	0.124629
F	0.499710	-3.632939	-0.836665
O	-1.852711	3.298486	0.192300
O	-4.188658	0.179494	0.339906
O	1.675648	-0.807270	1.210714
N	-2.588528	-0.982344	-0.820545
C	-3.474042	1.984872	-1.170165
C	-3.236128	2.971532	-0.026423
C	-4.510353	0.929196	-0.835545
C	-1.006282	2.277594	0.432498
C	-0.951722	1.598891	1.652019
C	-0.083651	1.885727	-0.532394
C	-3.241148	-0.751582	0.298549
C	0.845018	0.204322	0.891826
C	-0.049708	0.582129	1.889364
C	0.835652	0.867220	-0.329104
C	-2.999621	-1.459848	1.484608
C	-1.335946	-2.684709	0.280276
C	-2.038393	-2.438248	1.463519
C	-1.651802	-1.924651	-0.828832
C	-0.312903	-3.763926	0.218045
C	2.714580	-1.168755	0.319051
C	3.791703	-0.132403	0.295599
C	4.436115	0.294865	-0.778956
H	-3.823153	2.512441	-2.060363
H	-2.553195	1.484712	-1.466025
H	-3.675059	2.606095	0.903970
H	-3.705050	3.931183	-0.238505
H	-4.659224	0.260927	-1.685950
H	-5.471089	1.389362	-0.603053
H	-0.030900	0.079026	2.847191
H	1.512175	0.614533	-1.132403
H	-3.557094	-1.239449	2.384431
H	-1.835775	-3.001878	2.365220
H	-1.144220	-2.068550	-1.775108
H	2.326670	-1.397859	-0.675987
H	3.122208	-2.096152	0.724964
H	4.091762	0.272033	1.256057

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	1.726459
Cl2	C17	1.726274
Cl3	C29	1.718923
Cl4	C29	1.721654
F5	C26	1.340106
F6	C26	1.342698
F7	C26	1.337875
O8	C15	1.347723
O8	C13	1.438256
O9	C18	1.329055
O9	C14	1.430813
O10	C27	1.416020
O10	C19	1.347202
N11	C25	1.328709
N11	C18	1.315878
C12	H30	1.092090
C12	H31	1.088877
C12	C14	1.516695
C12	C13	1.529133
C13	H33	1.088943
C13	H32	1.091712
C14	H34	1.091758
C14	H35	1.090330
C15	C16	1.396727
C15	C17	1.391339
C16	C20	1.379771
C17	C21	1.387012
C18	C22	1.402395
C19	C21	1.389313
C19	C20	1.392248
C20	H36	1.082081
C21	H37	1.080196
C22	C24	1.371740
C22	H38	1.081218
C23	C25	1.381149
C23	C24	1.397941
C23	C26	1.488354
C24	H39	1.082496
C25	H40	1.083413
C27	C28	1.494915
C27	H42	1.091325
C27	H41	1.092274
C28	H43	1.084474
C28	C29	1.323818

Solvation input


CPCM Dielectric	-0.02209728Eh
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	-3115.27074756	Eh
Nuclear Repulsion	3747.89489319	Eh
Electronic Energy	-6863.16564075	Eh
One Electron Energy	-11753.06691559	Eh
Two Electron Energy	4889.90127484	Eh
Potential Energy	-6222.97519704	Eh
Kinetic Energy	3107.70444948	Eh
Virial Ratio	2.00243469
Dispersion correction	-0.031635050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.78621	27.96877	-0.81744
y	6.58877	-7.24432	-0.65555
z	3.10215	-2.75384	0.34831
μ [Debye]			2.80668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.27074756	Eh
Final Single Point Energy	-3115.30238261
CPCM Dielectric	-0.02209728	Eh
Nuclear Repulsion	3747.89489319	Eh
Dispersion correction	-0.031635050	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License