pyrimorph_CONF8_octanol

Title:	pyrimorph_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398679
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_CONF8_octanol
Cl	-3.000583	-2.058332	-3.384215
O	-4.641168	3.485161	1.312799
O	-2.535319	-0.893274	1.646992
N	-3.042200	1.201071	0.965177
N	-1.326969	-3.503254	-2.017609
C	5.863379	0.709446	0.303980
C	4.358244	0.471285	0.344589
C	6.397578	1.261098	1.624737
C	6.191706	1.716588	-0.805051
C	6.572479	-0.618787	0.011285
C	-2.691291	2.453727	0.321206
C	-4.466520	1.066295	1.212712
C	3.695156	0.000326	-0.791737
C	3.587440	0.684142	1.485252
C	-3.249678	3.614210	1.122487
C	-4.963509	2.281119	1.974904
C	1.566555	-0.019397	0.354270
C	0.110495	-0.260061	0.351909
C	2.333971	-0.246691	-0.789987
C	2.221300	0.442996	1.492811
C	-2.180854	0.202428	1.228432
C	-0.731361	0.508300	1.052483
C	-0.386594	-1.384065	-0.474441
C	-1.360085	-1.182336	-1.443189
C	0.119773	-2.671732	-0.310359
C	-1.780798	-2.285282	-2.169943
C	-0.386385	-3.689603	-1.094570
H	6.236427	0.573511	2.457160
H	5.943035	2.219063	1.885127
H	7.473889	1.424317	1.546249
H	5.885522	1.362545	-1.790467
H	7.268123	1.897626	-0.845536
H	5.701025	2.675979	-0.628879
H	6.361562	-1.360616	0.784068
H	7.654687	-0.474482	-0.022532
H	6.269218	-1.042935	-0.947234
H	-1.612068	2.556859	0.227358
H	-3.106329	2.464652	-0.692457
H	-4.995659	0.973663	0.258376
H	-4.662991	0.166037	1.790259
H	4.247913	-0.183050	-1.704956
H	4.045223	1.032806	2.400766
H	-3.078181	4.549522	0.587422
H	-2.729189	3.677150	2.088465
H	-4.542075	2.273134	2.989653
H	-6.050228	2.239691	2.064405
H	1.865642	-0.605796	-1.698256
H	1.666828	0.597166	2.410345
H	-0.344470	1.363604	1.596189
H	-1.767372	-0.198675	-1.634037
H	0.884157	-2.883224	0.424807
H	-0.022905	-4.703373	-0.978409

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	1.736041
O2	C16	1.411384
O2	C15	1.410360
O3	C21	1.225317
N4	C12	1.451939
N4	C11	1.451545
N4	C21	1.344808
N5	C27	1.330949
N5	C26	1.308672
C6	C7	1.524402
C6	C9	1.533650
C6	C8	1.527772
C6	C10	1.533850
C7	C14	1.393039
C7	C13	1.397399
C8	H30	1.091442
C8	H29	1.091838
C8	H28	1.091638
C9	H31	1.090935
C9	H32	1.092285
C9	H33	1.091895
C10	H35	1.092310
C10	H34	1.091783
C10	H36	1.091159
C11	H37	1.088194
C11	C15	1.516762
C11	H38	1.095394
C12	C16	1.517805
C12	H40	1.087486
C12	H39	1.095137
C13	H41	1.083114
C13	C19	1.383418
C14	H42	1.081341
C14	C20	1.387280
C15	H43	1.091107
C15	H44	1.099083
C16	H45	1.098811
C16	H46	1.091185
C17	C18	1.475817
C17	C20	1.392399
C17	C19	1.396393
C18	C22	1.337873
C18	C23	1.480992
C19	H47	1.083163
C20	H48	1.083086
C21	C22	1.491826
C22	H49	1.084825
C23	C24	1.388111
C23	C25	1.393347
C24	H50	1.081617
C24	C26	1.386240
C25	H51	1.081425
C25	C27	1.381030
C27	H52	1.083209

Solvation input


CPCM Dielectric	-0.03808518Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1573.67645294	Eh
Nuclear Repulsion	2539.61037629	Eh
Electronic Energy	-4113.28682923	Eh
One Electron Energy	-7195.72067216	Eh
Two Electron Energy	3082.43384293	Eh
Potential Energy	-3141.69201568	Eh
Kinetic Energy	1568.01556274	Eh
Virial Ratio	2.00361023
Dispersion correction	-0.026708728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.72405	-37.62412	2.09993
y	22.47352	-20.09993	2.37359
z	17.21282	-16.50555	0.70727
μ [Debye]			8.25354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.67645294	Eh
Final Single Point Energy	-1573.70316167
CPCM Dielectric	-0.03808518	Eh
Nuclear Repulsion	2539.61037629	Eh
Dispersion correction	-0.026708728	Eh

Report data

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