Dinotefuran_R_CONF10_water

Title:	Dinotefuran_R_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352921
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_CONF10_water
O	-2.982898	-1.580177	1.230304
O	3.482219	-0.076634	0.029733
O	2.684521	-1.279774	1.601579
N	-0.249264	1.405114	-0.290253
N	1.835102	1.498955	-1.217762
N	1.315032	0.048247	0.618354
N	2.530452	-0.432736	0.732635
C	-2.361725	0.118246	-0.240477
C	-1.821142	-1.203650	-0.807656
C	-3.471185	-0.369873	0.684188
C	-1.320655	0.908142	0.549294
C	-2.341448	-2.272247	0.169902
C	1.013892	0.978349	-0.314037
C	1.456409	2.509012	-2.178472
H	-2.768805	0.758387	-1.026218
H	-0.732808	-1.209625	-0.872261
H	-2.198065	-1.382262	-1.814200
H	-3.697571	0.317119	1.502201
H	-4.396123	-0.536289	0.116591
H	-0.896162	0.304742	1.346623
H	-1.802041	1.769049	1.016684
H	-3.050076	-2.940617	-0.333186
H	-1.547491	-2.888694	0.593881
H	-0.531866	2.064048	-1.000637
H	2.790136	1.177430	-1.184070
H	1.111453	3.424033	-1.694653
H	0.680969	2.155423	-2.859551
H	2.333053	2.753986	-2.769124

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	1.414745
O1	C12	1.419462
O2	N7	1.235613
O3	N7	1.223223
N4	H24	1.009308
N4	C13	1.333513
N4	C11	1.449034
N5	C14	1.444502
N5	H25	1.008268
N5	C13	1.327454
N6	N7	1.312117
N6	C13	1.350973
C8	C10	1.524522
C8	C11	1.526925
C8	H15	1.092192
C8	C9	1.536662
C9	H16	1.090266
C9	H17	1.089543
C9	C12	1.538908
C10	H18	1.091950
C10	H19	1.097894
C11	H21	1.091488
C11	H20	1.086287
C12	H23	1.090932
C12	H22	1.096344
C14	H26	1.091027
C14	H28	1.085075
C14	H27	1.090963

Solvation input


CPCM Dielectric	-0.05455739Eh
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	-719.84989937	Eh
Nuclear Repulsion	967.00871159	Eh
Electronic Energy	-1686.85861096	Eh
One Electron Energy	-2899.84158297	Eh
Two Electron Energy	1212.98297201	Eh
Potential Energy	-1436.75782563	Eh
Kinetic Energy	716.90792625	Eh
Virial Ratio	2.00410370
Dispersion correction	-0.010908525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.10731	11.54621	-2.56110
y	5.24061	-1.74898	3.49162
z	-8.96002	5.37849	-3.58153
μ [Debye]			14.28346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.84989937	Eh
Final Single Point Energy	-719.8608079
CPCM Dielectric	-0.05455739	Eh
Nuclear Repulsion	967.00871159	Eh
Dispersion correction	-0.010908525	Eh

Report data

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