Dinotefuran_R_CONF13_water

Title:	Dinotefuran_R_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352919
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_CONF13_water
O	-3.848499	-0.791960	-0.494651
O	3.199883	-1.802890	0.260972
O	3.563795	-0.058221	-0.913101
N	-0.034392	1.170225	0.408820
N	1.695937	1.751338	-0.971874
N	1.655267	-0.312434	0.248944
N	2.837427	-0.712459	-0.158648
C	-1.653140	-0.712895	0.373488
C	-2.528136	-1.638060	1.242762
C	-2.679599	0.004122	-0.519172
C	-0.828331	0.254135	1.208480
C	-3.952483	-1.275832	0.832802
C	1.146778	0.876438	-0.140742
C	1.085483	3.002831	-1.358198
H	-0.976122	-1.308504	-0.241848
H	-2.365665	-1.485746	2.311051
H	-2.312564	-2.684355	1.027302
H	-2.894156	1.009300	-0.125442
H	-2.355448	0.114363	-1.554669
H	-0.175188	-0.285523	1.889338
H	-1.490102	0.867883	1.821295
H	-4.640819	-2.121451	0.843228
H	-4.359677	-0.499993	1.494404
H	-0.512399	1.995301	0.079912
H	2.602007	1.505039	-1.339330
H	1.759993	3.505932	-2.043109
H	0.922696	3.658834	-0.502235
H	0.135579	2.849830	-1.872948

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	C12	1.416713
O1	C10	1.414452
O2	N7	1.223313
O3	N7	1.234843
N4	H24	1.008673
N4	C13	1.335474
N4	C11	1.452245
N5	H25	1.008291
N5	C14	1.445038
N5	C13	1.325823
N6	N7	1.312880
N6	C13	1.350494
C8	C11	1.520746
C8	C10	1.537717
C8	H15	1.091669
C8	C9	1.541812
C9	H16	1.091255
C9	H17	1.089783
C9	C12	1.525792
C10	H19	1.090633
C10	H18	1.100655
C11	H21	1.090949
C11	H20	1.086920
C12	H22	1.090407
C12	H23	1.097930
C14	H26	1.084978
C14	H28	1.091189
C14	H27	1.090648

Solvation input


CPCM Dielectric	-0.05355750Eh
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	-719.85075810	Eh
Nuclear Repulsion	954.93290026	Eh
Electronic Energy	-1674.78365836	Eh
One Electron Energy	-2875.26718318	Eh
Two Electron Energy	1200.48352482	Eh
Potential Energy	-1436.76243782	Eh
Kinetic Energy	716.91167971	Eh
Virial Ratio	2.00409964
Dispersion correction	-0.010641794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.75261	13.14639	-2.60622
y	6.81949	-3.08291	3.73657
z	1.88389	-1.78169	0.10220
μ [Debye]			11.58256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.8507581	Eh
Final Single Point Energy	-719.8613999
CPCM Dielectric	-0.0535575	Eh
Nuclear Repulsion	954.93290026	Eh
Dispersion correction	-0.010641794	Eh

Report data

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