Pyridalyl_CONF68_water

Title:	Pyridalyl_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352000
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_CONF68_water
Cl	-2.474712	2.282888	2.673478
Cl	-1.002351	3.450693	-2.365035
Cl	5.702131	-2.432094	0.177157
Cl	4.271811	-1.615078	-2.186782
F	1.343150	-2.551360	1.551599
F	0.367329	-4.189491	0.569430
F	1.321791	-2.658477	-0.600019
O	-2.783072	3.505928	-0.054436
O	-4.224376	-0.129991	0.335063
O	1.750356	0.476661	0.730952
N	-2.348643	-0.894479	-0.749912
C	-3.980445	1.703540	-1.289859
C	-4.021794	2.789567	-0.216024
C	-4.717199	0.442052	-0.880628
C	-1.670228	2.763543	0.141927
C	-1.387754	2.111350	1.343911
C	-0.719821	2.643753	-0.866525
C	-3.053101	-0.764493	0.354551
C	0.671889	1.243134	0.481165
C	-0.244335	1.360682	1.523214
C	0.443555	1.902773	-0.719673
C	-2.646393	-1.288365	1.590390
C	-0.695034	-2.100382	0.474546
C	-1.456721	-1.968832	1.640096
C	-1.186720	-1.539566	-0.686456
C	0.581894	-2.865740	0.494416
C	2.730629	0.341407	-0.284766
C	3.775507	-0.579302	0.245428
C	4.477286	-1.426395	-0.489262
H	-4.439062	2.063145	-2.212604
H	-2.957607	1.435875	-1.548773
H	-4.326641	2.377582	0.747310
H	-4.745744	3.560712	-0.472971
H	-4.687871	-0.292522	-1.686892
H	-5.763802	0.657996	-0.666495
H	-0.056005	0.863860	2.465635
H	1.137545	1.846428	-1.546138
H	-3.258314	-1.159049	2.471945
H	-1.122061	-2.389632	2.579521
H	-0.642992	-1.608058	-1.620399
H	3.177455	1.316672	-0.512573
H	2.285417	-0.041524	-1.206491
H	4.003342	-0.512671	1.302560

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	1.725877
Cl2	C17	1.725256
Cl3	C29	1.719241
Cl4	C29	1.720289
F5	C26	1.340142
F6	C26	1.343124
F7	C26	1.337234
O8	C15	1.352078
O8	C13	1.440040
O9	C18	1.332238
O9	C14	1.431088
O10	C27	1.418066
O10	C19	1.346464
N11	C18	1.316433
N11	C25	1.330500
C12	C13	1.527837
C12	H31	1.088521
C12	H30	1.091377
C12	C14	1.517112
C13	H33	1.088481
C13	H32	1.091181
C14	H35	1.089891
C14	H34	1.091110
C15	C16	1.396393
C15	C17	1.390898
C16	C20	1.379514
C17	C21	1.387105
C18	C22	1.402552
C19	C20	1.392534
C19	C21	1.388982
C20	H36	1.081877
C21	H37	1.080667
C22	C24	1.371432
C22	H38	1.080884
C23	C26	1.488863
C23	C24	1.398563
C23	C25	1.379926
C24	H39	1.082400
C25	H40	1.082858
C27	H41	1.096673
C27	H42	1.092898
C27	C28	1.490161
C28	H43	1.083456
C28	C29	1.322811

Solvation input


CPCM Dielectric	-0.02758969Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3115.25890758	Eh
Nuclear Repulsion	3756.83887741	Eh
Electronic Energy	-6872.09778500	Eh
One Electron Energy	-11771.02645519	Eh
Two Electron Energy	4898.92867019	Eh
Potential Energy	-6222.96151859	Eh
Kinetic Energy	3107.70261101	Eh
Virial Ratio	2.00243147
Dispersion correction	-0.031960031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.61224	30.79683	-0.81541
y	14.15739	-14.11624	0.04115
z	-0.97181	0.96801	-0.00380
μ [Debye]			2.07526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3115.25890758	Eh
Final Single Point Energy	-3115.29086761
CPCM Dielectric	-0.02758969	Eh
Nuclear Repulsion	3756.83887741	Eh
Dispersion correction	-0.031960031	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License