furametpyr_CONF28_octanol

Title:	furametpyr_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422372
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
furametpyr_CONF28_octanol
Cl	2.841487	2.432125	1.025503
O	-3.346061	1.491952	-0.189649
O	0.524216	0.327874	1.404716
N	0.288460	-1.111236	-0.325209
N	4.471437	0.631707	-0.028057
N	4.548890	-0.609917	-0.514002
C	-4.272020	0.419198	-0.022018
C	-3.398420	-0.804677	-0.008079
C	-1.991250	1.060285	-0.264775
C	-2.070266	-0.432814	-0.123366
C	-5.245368	0.410154	-1.194930
C	-5.012541	0.597650	1.298452
C	-1.079340	-1.408920	-0.154638
C	-3.781329	-2.132072	0.069230
C	-1.369686	1.523742	-1.571406
C	-1.457255	-2.747578	-0.076144
C	-2.793198	-3.106696	0.028944
C	1.012848	-0.293265	0.476510
C	2.439421	-0.188449	0.137456
C	3.339093	-1.122514	-0.431077
C	3.232790	0.915525	0.382029
C	3.085680	-2.521617	-0.871970
C	5.631380	1.491496	-0.002687
H	-1.436540	1.500451	0.570028
H	-5.813467	1.341573	-1.234500
H	-5.961943	-0.407433	-1.102828
H	-4.721376	0.290238	-2.144336
H	-5.575861	1.532967	1.304350
H	-4.320711	0.610775	2.142031
H	-5.722322	-0.214891	1.460891
H	-4.824003	-2.414013	0.151549
H	-1.431077	2.609413	-1.658746
H	-0.314803	1.254182	-1.623961
H	-1.874159	1.080354	-2.431526
H	-0.693511	-3.515380	-0.096242
H	-3.060299	-4.153682	0.086893
H	0.763276	-1.611422	-1.060116
H	2.545404	-3.092307	-0.115998
H	2.511508	-2.565270	-1.800685
H	4.029957	-3.029552	-1.061208
H	6.467876	0.928336	-0.403340
H	5.473733	2.375207	-0.618276
H	5.867064	1.798110	1.014628

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	C21	1.693296
O2	C7	1.426990
O2	C9	1.423901
O3	C18	1.219074
N4	C18	1.355200
N4	C13	1.410173
N4	H37	1.007832
N5	C23	1.444074
N5	C21	1.335279
N5	N6	1.335579
N6	C20	1.316526
C7	C11	1.524208
C7	C12	1.524420
C7	C8	1.503742
C8	C10	1.384040
C8	C14	1.383681
C9	C15	1.519348
C9	H24	1.094690
C9	C10	1.501860
C10	C13	1.391293
C11	H25	1.091716
C11	H27	1.091018
C11	H26	1.091060
C12	H29	1.091067
C12	H28	1.091871
C12	H30	1.091054
C13	C16	1.393193
C14	C17	1.388495
C14	H31	1.083253
C15	H33	1.090047
C15	H32	1.090907
C15	H34	1.091280
C16	C17	1.387355
C16	H35	1.083157
C17	H36	1.082072
C18	C19	1.470053
C19	C21	1.381307
C19	C20	1.416022
C20	C22	1.488655
C22	H40	1.088792
C22	H39	1.092745
C22	H38	1.090449
C23	H42	1.088461
C23	H41	1.085080
C23	H43	1.088342

Solvation input


CPCM Dielectric	-0.03083135Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1434.88892738	Eh
Nuclear Repulsion	2107.29256678	Eh
Electronic Energy	-3542.18149416	Eh
One Electron Energy	-6149.75783737	Eh
Two Electron Energy	2607.57634321	Eh
Potential Energy	-2864.89072997	Eh
Kinetic Energy	1430.00180259	Eh
Virial Ratio	2.00341757
Dispersion correction	-0.022713237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.92574	21.84041	0.91467
y	-8.26977	6.98411	-1.28566
z	-9.81747	8.44231	-1.37516
μ [Debye]			5.31996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1434.88892738	Eh
Final Single Point Energy	-1434.91164062
CPCM Dielectric	-0.03083135	Eh
Nuclear Repulsion	2107.29256678	Eh
Dispersion correction	-0.022713237	Eh

Report data

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