dinotefuran_R_CONF9_octanol

Title:	dinotefuran_R_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/316371
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H14N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

28
dinotefuran_R_CONF9_octanol
O	-2.898728	-1.620023	1.248909
O	3.331960	-0.154534	0.019572
O	2.410280	-1.408662	1.480029
N	-0.341151	1.434499	-0.430344
N	1.809787	1.573424	-1.194952
N	1.141952	0.015928	0.499416
N	2.337126	-0.514513	0.654649
C	-2.365837	-0.012355	-0.374971
C	-1.711653	-1.333709	-0.777154
C	-3.464833	-0.528784	0.545008
C	-1.440906	0.945371	0.376625
C	-1.823205	-2.170747	0.494506
C	0.922018	1.004816	-0.387434
C	1.507093	2.624353	-2.136740
H	-2.791782	0.506654	-1.236992
H	-0.681885	-1.237793	-1.118252
H	-2.281188	-1.787402	-1.590770
H	-3.812752	0.215199	1.267407
H	-4.334428	-0.848386	-0.043555
H	-1.041577	0.487523	1.278450
H	-2.016809	1.816913	0.692898
H	-2.019400	-3.224756	0.275604
H	-0.905147	-2.124016	1.089157
H	-0.575384	2.151642	-1.098995
H	2.750694	1.214507	-1.134875
H	1.142900	3.526416	-1.641456
H	0.772850	2.309121	-2.880919
H	2.422797	2.878936	-2.661642

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	1.424490
O1	C10	1.416599
O2	N7	1.233938
O3	N7	1.219060
N4	C11	1.449105
N4	C13	1.334940
N4	H24	1.008094
N5	C14	1.443274
N5	C13	1.327981
N5	H25	1.008829
N6	C13	1.346393
N6	N7	1.316779
C8	C11	1.528932
C8	C9	1.528295
C8	C10	1.523434
C8	H15	1.092648
C9	C12	1.526498
C9	H17	1.091869
C9	H16	1.089022
C10	H19	1.097610
C10	H18	1.093809
C11	H21	1.091457
C11	H20	1.087371
C12	H23	1.094817
C12	H22	1.094233
C14	H27	1.091919
C14	H26	1.091632
C14	H28	1.085748

Solvation input


CPCM Dielectric	-0.04274097Eh
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	-719.85091698	Eh
Nuclear Repulsion	977.74175033	Eh
Electronic Energy	-1697.59266732	Eh
One Electron Energy	-2921.40504706	Eh
Two Electron Energy	1223.81237974	Eh
Potential Energy	-1436.76051962	Eh
Kinetic Energy	716.90960263	Eh
Virial Ratio	2.00410277
Dispersion correction	-0.011515033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.52072	10.56460	-1.95612
y	5.71567	-2.17223	3.54344
z	-8.30984	5.01521	-3.29463
μ [Debye]			13.26539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85091698	Eh
CPCM Dielectric	-0.04274097	Eh
Nuclear Repulsion	977.74175033	Eh
Dispersion correction	-0.011515033	Eh

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