Dinotefuran_S_CONF4_octanol

Title:	Dinotefuran_S_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352897
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H14N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Dinotefuran_S_CONF4_octanol
O	-3.794648	0.139377	0.015533
O	3.564257	-0.076598	-0.843539
O	3.168154	1.806141	0.078027
N	-0.127043	-1.075702	0.401859
N	1.719548	-1.900151	-0.672084
N	1.606171	0.338450	0.180548
N	2.817752	0.676307	-0.213675
C	-1.601513	0.916262	0.100819
C	-2.474412	1.920098	0.869271
C	-2.637549	0.240820	-0.788900
C	-0.928393	-0.061902	1.061483
C	-3.899037	1.351115	0.745140
C	1.113722	-0.891538	-0.057246
C	1.131328	-3.199579	-0.891214
H	-0.835841	1.419336	-0.491419
H	-2.410038	2.911692	0.421974
H	-2.160287	2.019371	1.909882
H	-2.826593	0.849411	-1.684485
H	-2.358107	-0.760218	-1.126660
H	-1.680433	-0.595519	1.645159
H	-0.308235	0.483407	1.771634
H	-4.357457	1.130695	1.710805
H	-4.553406	2.057978	0.221634
H	-0.571856	-1.962934	0.231221
H	2.652105	-1.713959	-1.008993
H	1.863188	-3.816780	-1.403681
H	0.240245	-3.146603	-1.519970
H	0.873481	-3.696107	0.046041

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.412898
O1	C12	1.418285
O2	N7	1.233233
O3	N7	1.218358
N4	H24	1.007053
N4	C13	1.335736
N4	C11	1.450881
N5	C14	1.443099
N5	H25	1.008879
N5	C13	1.327536
N6	N7	1.318138
N6	C13	1.346077
C8	C11	1.527341
C8	C10	1.523546
C8	H15	1.090909
C8	C9	1.536281
C9	C12	1.539060
C9	H17	1.091513
C9	H16	1.089714
C10	H19	1.092816
C10	H18	1.099178
C11	H20	1.091324
C11	H21	1.089161
C12	H22	1.091441
C12	H23	1.096318
C14	H28	1.091546
C14	H26	1.085900
C14	H27	1.091865

Solvation input


CPCM Dielectric	-0.04049457Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-719.85258909	Eh
Nuclear Repulsion	959.06361192	Eh
Electronic Energy	-1678.91620101	Eh
One Electron Energy	-2883.74515054	Eh
Two Electron Energy	1204.82894953	Eh
Potential Energy	-1436.76515829	Eh
Kinetic Energy	716.91256920	Eh
Virial Ratio	2.00410095
Dispersion correction	-0.010685740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.54021	13.16828	-2.37193
y	-4.56279	1.69733	-2.86546
z	0.86383	-0.95542	-0.09159
μ [Debye]			9.45785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85258909	Eh
Final Single Point Energy	-719.86327483
CPCM Dielectric	-0.04049457	Eh
Nuclear Repulsion	959.06361192	Eh
Dispersion correction	-0.010685740	Eh

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