pyrimorph_CONF6_water

Title:	pyrimorph_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398670
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_CONF6_water
Cl	-3.417063	-3.280552	-0.219667
O	-4.608670	0.975953	2.578241
O	-2.479169	1.392752	-1.519125
N	-2.867827	2.026057	0.620054
N	-1.622563	-3.043758	-2.091108
C	5.927768	0.482603	0.341908
C	4.418483	0.511655	0.137419
C	6.239054	0.008267	1.766693
C	6.568392	1.854966	0.143765
C	6.549340	-0.492672	-0.665251
C	-2.484848	2.015287	2.023616
C	-4.310998	2.081699	0.447001
C	3.670927	-0.655951	0.314121
C	3.724598	1.659206	-0.239980
C	-3.208886	0.895117	2.750952
C	-4.961408	0.942162	1.209010
C	1.611296	0.480454	-0.241301
C	0.147211	0.463389	-0.420554
C	2.301164	-0.677582	0.124244
C	2.349521	1.646067	-0.426737
C	-2.067629	1.612575	-0.381012
C	-0.614120	1.509021	-0.072651
C	-0.449779	-0.766744	-0.987835
C	-1.513782	-1.398396	-0.359248
C	0.036972	-1.325196	-2.167349
C	-2.054622	-2.514533	-0.972851
C	-0.581609	-2.451066	-2.673889
H	5.855109	-0.994006	1.960947
H	5.809468	0.681283	2.510974
H	7.318770	-0.019431	1.927090
H	6.421706	2.236678	-0.868120
H	7.644196	1.782926	0.310881
H	6.179467	2.596173	0.844288
H	6.168267	-1.507184	-0.540818
H	7.633113	-0.530839	-0.536847
H	6.347077	-0.182959	-1.692224
H	-1.411842	1.877472	2.137090
H	-2.741062	2.980793	2.466443
H	-4.671517	3.040694	0.828197
H	-4.571929	2.027268	-0.606309
H	4.163570	-1.575582	0.604902
H	4.250610	2.589032	-0.407308
H	-3.005669	0.961469	3.820614
H	-2.832843	-0.073602	2.394982
H	-4.670487	-0.017653	0.759126
H	-6.047109	1.026942	1.149522
H	1.763901	-1.605213	0.278447
H	1.853440	2.555374	-0.742686
H	-0.151093	2.366021	0.404429
H	-1.908792	-1.034072	0.579155
H	0.872149	-0.884169	-2.693701
H	-0.230236	-2.900091	-3.593942

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	1.735026
O2	C15	1.412713
O2	C16	1.414341
O3	C21	1.230036
N4	C11	1.454914
N4	C21	1.346632
N4	C12	1.454574
N5	C27	1.332105
N5	C26	1.310440
C6	C7	1.523352
C6	C9	1.527429
C6	C8	1.533592
C6	C10	1.533585
C7	C14	1.393119
C7	C13	1.397629
C8	H28	1.090733
C8	H30	1.091916
C8	H29	1.091535
C9	H33	1.091505
C9	H32	1.091087
C9	H31	1.091390
C10	H36	1.091561
C10	H35	1.092020
C10	H34	1.090841
C11	H38	1.092677
C11	H37	1.087755
C11	C15	1.519220
C12	H40	1.086513
C12	H39	1.093140
C12	C16	1.517312
C13	H41	1.083038
C13	C19	1.383030
C14	H42	1.081325
C14	C20	1.387764
C15	H43	1.090815
C15	H44	1.098426
C16	H45	1.099216
C16	H46	1.090630
C17	C18	1.475116
C17	C20	1.392127
C17	C19	1.396635
C18	C23	1.480349
C18	C22	1.339406
C19	H47	1.083019
C20	H48	1.082940
C21	C22	1.489462
C22	H49	1.084642
C23	C25	1.392856
C23	C24	1.387879
C24	C26	1.383755
C24	H50	1.081372
C25	H51	1.081236
C25	C27	1.380872
C27	H52	1.082397

Solvation input


CPCM Dielectric	-0.04687823Eh
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	-1573.66829780	Eh
Nuclear Repulsion	2579.77827474	Eh
Electronic Energy	-4153.44657254	Eh
One Electron Energy	-7276.04583169	Eh
Two Electron Energy	3122.59925915	Eh
Potential Energy	-3141.68781098	Eh
Kinetic Energy	1568.01951318	Eh
Virial Ratio	2.00360250
Dispersion correction	-0.028150717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.09365	-39.64001	2.45364
y	19.25294	-17.59256	1.66038
z	11.14473	-9.27423	1.87050
μ [Debye]			8.90573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.6682978	Eh
Final Single Point Energy	-1573.69644852
CPCM Dielectric	-0.04687823	Eh
Nuclear Repulsion	2579.77827474	Eh
Dispersion correction	-0.028150717	Eh

Report data

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