pyrimorph_CONF9_water

Title:	pyrimorph_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398667
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H25ClN2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
pyrimorph_CONF9_water
Cl	-0.234874	-4.985645	-1.173095
O	-4.761996	4.083274	1.110871
O	-2.966517	-0.466651	1.255334
N	-3.313866	1.699820	0.705405
N	-1.701894	-3.167101	-2.314174
C	5.554333	0.685540	0.330376
C	4.038762	0.533698	0.298774
C	6.056754	1.196419	1.679275
C	5.991408	1.678153	-0.753761
C	6.198506	-0.679889	0.060524
C	-2.878909	2.947007	0.099103
C	-4.746010	1.657854	0.949298
C	3.227960	0.802601	1.399103
C	3.406434	0.088425	-0.865368
C	-3.360815	4.121453	0.927497
C	-5.162482	2.883176	1.742119
C	1.229100	0.190688	0.179854
C	-0.235532	0.023306	0.114894
C	1.852195	0.634092	1.343596
C	2.035595	-0.087652	-0.925924
C	-2.527313	0.629370	0.909581
C	-1.060881	0.845876	0.774025
C	-0.752694	-1.078396	-0.728128
C	-0.279073	-2.373656	-0.560381
C	-1.699640	-0.852058	-1.723134
C	-0.801941	-3.359161	-1.379419
C	-2.139484	-1.921139	-2.479698
H	5.808335	0.516792	2.496231
H	5.651658	2.180289	1.922904
H	7.143623	1.288680	1.653469
H	5.703056	1.350523	-1.753405
H	7.077553	1.789606	-0.747380
H	5.555350	2.664731	-0.586298
H	5.905046	-1.411652	0.815350
H	7.287016	-0.596540	0.083668
H	5.919857	-1.077882	-0.916259
H	-1.795759	2.983580	0.008453
H	-3.288149	3.011767	-0.914232
H	-5.279782	1.625239	-0.005760
H	-5.007834	0.761920	1.506903
H	3.660392	1.137881	2.331584
H	3.992105	-0.131504	-1.749377
H	-3.122729	5.053653	0.414332
H	-2.844116	4.126466	1.896301
H	-4.744555	2.824090	2.755660
H	-6.249329	2.907135	1.829070
H	1.264003	0.829412	2.231544
H	1.591087	-0.430512	-1.851933
H	-0.643953	1.685171	1.319801
H	0.465760	-2.607498	0.187555
H	-2.079699	0.141645	-1.918646
H	-2.874332	-1.771319	-3.260257

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	C26	1.734815
O2	C16	1.413895
O2	C15	1.413645
O3	C21	1.230328
N4	C12	1.453369
N4	C11	1.453363
N4	C21	1.343956
N5	C26	1.311705
N5	C27	1.330904
C6	C7	1.523486
C6	C9	1.533515
C6	C8	1.527401
C6	C10	1.533680
C7	C13	1.392994
C7	C14	1.397617
C8	H29	1.091539
C8	H30	1.091083
C8	H28	1.091340
C9	H31	1.090769
C9	H32	1.091867
C9	H33	1.091571
C10	H35	1.091942
C10	H34	1.091494
C10	H36	1.090939
C11	H37	1.087552
C11	H38	1.094769
C11	C15	1.515847
C12	C16	1.517705
C12	H40	1.087278
C12	H39	1.094583
C13	H41	1.081171
C13	C19	1.387157
C14	H42	1.082983
C14	C20	1.383427
C15	H43	1.090422
C15	H44	1.097991
C16	H45	1.097916
C16	H46	1.090583
C17	C18	1.475596
C17	C20	1.396658
C17	C19	1.392534
C18	C23	1.480503
C18	C22	1.338759
C19	H47	1.082853
C20	H48	1.082882
C21	C22	1.488514
C22	H49	1.084489
C23	C24	1.389300
C23	C25	1.392111
C24	C26	1.383992
C24	H50	1.081141
C25	H51	1.081719
C25	C27	1.381588
C27	H52	1.082460

Solvation input


CPCM Dielectric	-0.04785143Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1573.66815097	Eh
Nuclear Repulsion	2528.45130470	Eh
Electronic Energy	-4102.11945566	Eh
One Electron Energy	-7173.52388387	Eh
Two Electron Energy	3071.40442820	Eh
Potential Energy	-3141.68132485	Eh
Kinetic Energy	1568.01317388	Eh
Virial Ratio	2.00360646
Dispersion correction	-0.026440377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.77971	-26.36905	1.41066
y	34.23568	-30.75697	3.47871
z	8.97065	-8.88982	0.08083
μ [Debye]			9.54374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.66815097	Eh
Final Single Point Energy	-1573.69459134
CPCM Dielectric	-0.04785143	Eh
Nuclear Repulsion	2528.4513047	Eh
Dispersion correction	-0.026440377	Eh

Report data

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