Dinotefuran_R_CONF14_water

Title:	Dinotefuran_R_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352918
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_CONF14_water
O	-2.923839	-0.050225	-1.368810
O	3.266871	0.587420	-0.946090
O	3.152820	-1.512783	-1.304732
N	-0.104689	0.070584	1.199974
N	1.356240	1.660805	0.459280
N	1.600827	-0.658044	-0.093379
N	2.698482	-0.498044	-0.794715
C	-2.069647	-1.281677	0.483271
C	-3.120082	-0.251567	0.942099
C	-1.921392	-0.990492	-1.022295
C	-0.753083	-1.224395	1.254620
C	-3.179114	0.732344	-0.216795
C	0.985040	0.387422	0.497766
C	0.626794	2.737577	1.089115
H	-2.454965	-2.292121	0.630939
H	-2.868323	0.233141	1.886951
H	-4.088272	-0.734730	1.077100
H	-0.927541	-0.590191	-1.256029
H	-2.064126	-1.882564	-1.633633
H	-0.065275	-1.978874	0.885813
H	-0.947214	-1.457402	2.302083
H	-4.151364	1.213090	-0.332452
H	-2.425676	1.523499	-0.101880
H	-0.604215	0.824648	1.647954
H	2.200521	1.868641	-0.050086
H	-0.390121	2.819635	0.700959
H	1.144633	3.665797	0.871929
H	0.584151	2.622529	2.173250

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	1.415881
O1	C10	1.417418
O2	N7	1.234590
O3	N7	1.223207
N4	H24	1.009369
N4	C13	1.334538
N4	C11	1.449266
N5	H25	1.007700
N5	C14	1.445068
N5	C13	1.326942
N6	C13	1.349683
N6	N7	1.312371
C8	H15	1.091454
C8	C10	1.540616
C8	C11	1.526958
C8	C9	1.541124
C9	H16	1.091361
C9	C12	1.521381
C9	H17	1.090442
C10	H18	1.096637
C10	H19	1.090825
C11	H21	1.090485
C11	H20	1.085512
C12	H23	1.098545
C12	H22	1.090763
C14	H27	1.084859
C14	H28	1.091056
C14	H26	1.091565

Solvation input


CPCM Dielectric	-0.05489931Eh
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	-719.84863220	Eh
Nuclear Repulsion	979.60855177	Eh
Electronic Energy	-1699.45718397	Eh
One Electron Energy	-2924.42760622	Eh
Two Electron Energy	1224.97042225	Eh
Potential Energy	-1436.75881389	Eh
Kinetic Energy	716.91018169	Eh
Virial Ratio	2.00409877
Dispersion correction	-0.011861077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.13019	13.04846	-3.08173
y	5.48638	-3.06811	2.41826
z	8.33139	-4.92140	3.40999
μ [Debye]			13.20097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.8486322	Eh
Final Single Point Energy	-719.86049328
CPCM Dielectric	-0.05489931	Eh
Nuclear Repulsion	979.60855177	Eh
Dispersion correction	-0.011861077	Eh

Report data

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