Dinotefuran_R_CONF8_water

Title:	Dinotefuran_R_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352913
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_R_CONF8_water
O	-2.817576	-0.592871	1.932522
O	3.391067	0.512506	0.492165
O	2.875376	-1.496621	0.991750
N	-0.190725	0.620746	-1.354661
N	1.641635	1.890613	-0.850433
N	1.432435	-0.389308	-0.147269
N	2.598011	-0.433600	0.452752
C	-2.267744	-0.261730	-0.333275
C	-3.174218	-1.502161	-0.195267
C	-1.842135	0.024720	1.114873
C	-1.095511	-0.512101	-1.270080
C	-3.114986	-1.822911	1.296972
C	1.001022	0.732378	-0.764983
C	1.136672	3.056269	-1.539711
H	-2.848061	0.580370	-0.717917
H	-2.826875	-2.341658	-0.799644
H	-4.192939	-1.275380	-0.508245
H	-0.850167	-0.400931	1.318217
H	-1.807690	1.087757	1.355311
H	-1.468998	-0.711424	-2.274911
H	-0.535864	-1.389017	-0.956458
H	-4.051606	-2.208758	1.700328
H	-2.328851	-2.561397	1.501726
H	-0.578049	1.448181	-1.783590
H	2.550203	1.926864	-0.414615
H	1.873927	3.846248	-1.442298
H	0.202266	3.414284	-1.104906
H	0.983341	2.866942	-2.602888

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	1.414727
O1	C12	1.416113
O2	N7	1.235155
O3	N7	1.223709
N4	H24	1.009281
N4	C13	1.334332
N4	C11	1.452286
N5	C13	1.326346
N5	H25	1.008339
N5	C14	1.445284
N6	C13	1.351247
N6	N7	1.311699
C8	C10	1.536336
C8	C11	1.521322
C8	H15	1.092634
C8	C9	1.542534
C9	C12	1.527471
C9	H16	1.091180
C9	H17	1.089577
C10	H18	1.098421
C10	H19	1.090433
C11	H20	1.090370
C11	H21	1.086529
C12	H23	1.097859
C12	H22	1.090335
C14	H27	1.091029
C14	H26	1.084943
C14	H28	1.090734

Solvation input


CPCM Dielectric	-0.05342686Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-719.84942240	Eh
Nuclear Repulsion	964.22255639	Eh
Electronic Energy	-1684.07197879	Eh
One Electron Energy	-2894.08411915	Eh
Two Electron Energy	1210.01214037	Eh
Potential Energy	-1436.76361617	Eh
Kinetic Energy	716.91419377	Eh
Virial Ratio	2.00409425
Dispersion correction	-0.010885811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.04910	12.33167	-2.71742
y	4.04858	-1.23762	2.81097
z	-6.33589	3.04847	-3.28741
μ [Debye]			12.98384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.8494224	Eh
Final Single Point Energy	-719.86030821
CPCM Dielectric	-0.05342686	Eh
Nuclear Repulsion	964.22255639	Eh
Dispersion correction	-0.010885811	Eh

Report data

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