Dinotefuran_S_CONF15_octanol

Title:	Dinotefuran_S_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352900
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_S_CONF15_octanol
O	-3.939586	1.510046	0.795773
O	3.724797	-0.188994	0.247422
O	3.188647	1.876508	0.276115
N	-0.117399	-0.826632	-0.759751
N	1.837618	-1.902234	-0.259820
N	1.621769	0.482500	-0.178883
N	2.884882	0.706656	0.123066
C	-1.782213	0.589153	0.421008
C	-2.786867	-0.515016	0.805657
C	-2.674404	1.836673	0.260547
C	-1.017076	0.303997	-0.866892
C	-4.138145	0.135646	0.532294
C	1.163062	-0.765235	-0.385385
C	1.278899	-3.214070	-0.483252
H	-1.059612	0.744625	1.224492
H	-2.692645	-0.774536	1.860840
H	-2.656769	-1.435730	0.233615
H	-2.286165	2.707806	0.790301
H	-2.764190	2.108686	-0.801715
H	-0.448655	1.179887	-1.173077
H	-1.719065	0.080152	-1.672890
H	-4.444676	-0.023262	-0.511285
H	-4.940116	-0.231188	1.174501
H	-0.542229	-1.736594	-0.844124
H	2.808501	-1.810665	-0.001018
H	0.474612	-3.443120	0.219002
H	2.067509	-3.945047	-0.333353
H	0.902730	-3.331482	-1.501463

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	1.412033
O1	C12	1.413443
O2	N7	1.234144
O3	N7	1.218298
N4	H24	1.007785
N4	C13	1.335477
N4	C11	1.448868
N5	H25	1.008949
N5	C14	1.443261
N5	C13	1.327991
N6	N7	1.317905
N6	C13	1.345324
C8	C11	1.524938
C8	C10	1.542096
C8	H15	1.091746
C8	C9	1.541582
C9	C12	1.524480
C9	H16	1.090706
C9	H17	1.091729
C10	H18	1.090982
C10	H19	1.100206
C11	H21	1.092029
C11	H20	1.088134
C12	H23	1.090942
C12	H22	1.099213
C14	H27	1.085681
C14	H28	1.091807
C14	H26	1.092017

Solvation input


CPCM Dielectric	-0.04331786Eh
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	-719.85179251	Eh
Nuclear Repulsion	950.17066092	Eh
Electronic Energy	-1670.02245343	Eh
One Electron Energy	-2865.71606374	Eh
Two Electron Energy	1195.69361031	Eh
Potential Energy	-1436.75940012	Eh
Kinetic Energy	716.90760761	Eh
Virial Ratio	2.00410678
Dispersion correction	-0.010476899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.00725	13.59599	-2.41126
y	-9.26138	5.26312	-3.99826
z	-1.76932	0.64941	-1.11992
μ [Debye]			12.20445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85179251	Eh
Final Single Point Energy	-719.86226941
CPCM Dielectric	-0.04331786	Eh
Nuclear Repulsion	950.17066092	Eh
Dispersion correction	-0.010476899	Eh

Report data

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