cyclopyrimorate_CONF10_water

Title:	cyclopyrimorate_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375368
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20ClN3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cyclopyrimorate_CONF10_water
Cl	-5.314990	0.208700	0.783162
O	0.294352	-0.461799	0.341285
O	3.873433	2.355512	-0.802786
O	-0.688982	1.909420	-0.401534
O	0.098794	2.247331	1.675186
N	1.222048	3.059085	-0.141024
N	-1.786525	-1.270335	0.874110
N	-3.093943	-1.093208	0.969801
C	-0.136960	-2.191302	-1.856439
C	0.343357	-2.396654	-3.258996
C	0.221704	-1.009913	-2.707204
C	0.710705	-2.576499	-0.696067
C	0.859918	-1.723727	0.393095
C	1.368886	-3.801209	-0.641070
C	1.634212	-2.023205	1.507102
C	2.143352	-4.141491	0.458062
C	2.277510	-3.257704	1.518714
C	1.781080	-1.043387	2.631145
C	2.347294	3.544992	0.651176
C	1.606726	2.822840	-1.531676
C	3.504176	2.570009	0.545663
C	2.788905	1.870907	-1.568773
C	-1.022915	-0.303703	0.447505
C	0.247173	2.387396	0.481018
C	-1.525652	0.960696	0.083509
C	-2.867827	1.153775	0.179897
C	-3.606748	0.056945	0.638288
H	-1.201069	-2.344942	-1.703631
H	1.340715	-2.793791	-3.401476
H	-0.377252	-2.726465	-3.995630
H	-0.581704	-0.376519	-3.060664
H	1.140933	-0.483069	-2.482583
H	1.274971	-4.488242	-1.472709
H	2.650880	-5.096702	0.485536
H	2.887855	-3.525687	2.372247
H	2.372180	-1.473371	3.437682
H	0.816197	-0.750061	3.047214
H	2.282953	-0.130097	2.305677
H	2.637082	4.521430	0.258379
H	2.057502	3.683298	1.689429
H	0.783220	2.419800	-2.113710
H	1.878223	3.783451	-1.973039
H	4.375748	2.970525	1.064562
H	3.230251	1.620281	1.026781
H	3.137606	1.756203	-2.595699
H	2.474534	0.883325	-1.203909
H	-3.332316	2.092240	-0.089471

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	C27	1.721078
O2	C23	1.330966
O2	C13	1.383839
O3	C22	1.413428
O3	C21	1.414452
O4	C25	1.354755
O4	C24	1.372496
O5	C24	1.211475
N6	C20	1.462088
N6	C19	1.459406
N6	C24	1.337342
N7	N8	1.322827
N7	C23	1.303637
N8	C27	1.302199
C9	H28	1.085948
C9	C11	1.499374
C9	C10	1.496676
C9	C12	1.487742
C10	C11	1.497439
C10	H30	1.081981
C10	H29	1.082932
C11	H32	1.083052
C11	H31	1.082398
C12	C13	1.391315
C12	C14	1.391453
C13	C15	1.389327
C14	C16	1.386968
C14	H33	1.082801
C15	C18	1.498361
C15	C17	1.392104
C16	H34	1.082020
C16	C17	1.387105
C17	H35	1.082984
C18	H38	1.091744
C18	H36	1.088479
C18	H37	1.090941
C19	H39	1.091649
C19	H40	1.086774
C19	C21	1.516608
C20	C22	1.518256
C20	H42	1.091460
C20	H41	1.085987
C21	H44	1.099315
C21	H43	1.090554
C22	H46	1.098760
C22	H45	1.090562
C23	C25	1.408525
C25	C26	1.359413
C26	C27	1.399701
C26	H47	1.081215

Solvation input


CPCM Dielectric	-0.04236465Eh
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	-1661.49913117	Eh
Nuclear Repulsion	2789.82004159	Eh
Electronic Energy	-4451.31917276	Eh
One Electron Energy	-7819.94440601	Eh
Two Electron Energy	3368.62523325	Eh
Potential Energy	-3317.29177575	Eh
Kinetic Energy	1655.79264458	Eh
Virial Ratio	2.00344638
Dispersion correction	-0.028525716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.17480	-33.68372	1.49107
y	-0.80384	2.44396	1.64012
z	-9.96580	8.06010	-1.90571
μ [Debye]			7.43015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1661.49913117	Eh
Final Single Point Energy	-1661.52765688
CPCM Dielectric	-0.04236465	Eh
Nuclear Repulsion	2789.82004159	Eh
Dispersion correction	-0.028525716	Eh

Report data

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