furametpyr_CONF15_octanol

Title:	furametpyr_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422376
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_CONF15_octanol
Cl	4.236121	-1.600742	-1.403760
O	-3.636641	1.914797	0.587778
O	1.355039	-2.063460	-0.458020
N	0.064762	-0.278265	0.110444
N	4.531455	0.618947	-0.004283
N	3.903287	1.518430	0.757586
C	-4.527304	0.814859	0.374869
C	-3.599893	-0.354283	0.184325
C	-2.285093	1.586972	0.313494
C	-2.294469	0.088267	0.177178
C	-5.380581	1.068090	-0.864048
C	-5.400058	0.658338	1.612314
C	-1.228686	-0.804600	0.053127
C	-3.907935	-1.696446	0.037728
C	-1.799783	2.315438	-0.933566
C	-1.528999	-2.160927	-0.090388
C	-2.853267	-2.585612	-0.101694
C	1.256751	-0.900929	-0.110503
C	2.440455	-0.055730	0.093298
C	2.645358	1.140126	0.828991
C	3.697988	-0.339712	-0.411469
C	1.677431	1.942341	1.627831
C	5.939128	0.751124	-0.299162
H	-1.681144	1.911581	1.173317
H	-5.983583	1.969467	-0.740979
H	-6.062409	0.235291	-1.041662
H	-4.764483	1.189138	-1.756029
H	-5.996713	1.556556	1.781852
H	-4.795387	0.475541	2.501417
H	-6.090724	-0.177878	1.497733
H	-4.931583	-2.049271	0.038208
H	-1.924194	3.392513	-0.816612
H	-0.741296	2.134848	-1.129525
H	-2.351793	1.996627	-1.818399
H	-0.748203	-2.896001	-0.188688
H	-3.053297	-3.643296	-0.214519
H	0.113008	0.706218	0.308616
H	1.081929	1.319876	2.296104
H	2.212374	2.666116	2.240489
H	0.998171	2.519038	0.993598
H	6.296717	1.648116	0.195479
H	6.496560	-0.105703	0.074588
H	6.103426	0.848410	-1.370696

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	1.692461
O2	C7	1.431249
O2	C9	1.417527
O3	C18	1.217336
N4	H37	1.005389
N4	C13	1.397613
N4	C18	1.362852
N5	C21	1.333977
N5	C23	1.444288
N5	N6	1.335705
N6	C20	1.315522
C7	C11	1.525491
C7	C8	1.504424
C7	C12	1.522323
C8	C10	1.378417
C8	C14	1.384840
C9	H24	1.099737
C9	C15	1.523597
C9	C10	1.504921
C10	C13	1.395884
C11	H25	1.091438
C11	H27	1.090807
C11	H26	1.090867
C12	H29	1.090663
C12	H30	1.090599
C12	H28	1.091575
C13	C16	1.396570
C14	C17	1.386499
C14	H31	1.082747
C15	H34	1.090543
C15	H32	1.090526
C15	H33	1.091516
C16	H35	1.076865
C16	C17	1.390745
C17	H36	1.082329
C18	C19	1.468690
C19	C21	1.384494
C19	C20	1.418908
C20	C22	1.489489
C22	H39	1.088744
C22	H40	1.093721
C22	H38	1.090263
C23	H41	1.084958
C23	H43	1.088413
C23	H42	1.088380

Solvation input


CPCM Dielectric	-0.02603170Eh
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	-1434.88719773	Eh
Nuclear Repulsion	2082.44245823	Eh
Electronic Energy	-3517.32965596	Eh
One Electron Energy	-6099.20718747	Eh
Two Electron Energy	2581.87753151	Eh
Potential Energy	-2864.88464351	Eh
Kinetic Energy	1429.99744578	Eh
Virial Ratio	2.00341941
Dispersion correction	-0.022294064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.93691	30.38149	0.44458
y	16.86458	-15.77414	1.09044
z	5.75009	-5.70739	0.04270
μ [Debye]			2.99515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1434.88719773	Eh
Final Single Point Energy	-1434.9094918
CPCM Dielectric	-0.0260317	Eh
Nuclear Repulsion	2082.44245823	Eh
Dispersion correction	-0.022294064	Eh

Report data

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