Dinotefuran_R_CONF15_octanol

Title:	Dinotefuran_R_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352928
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_CONF15_octanol
O	-3.786599	-0.798056	-0.682964
O	3.463245	0.019417	-1.016870
O	3.062592	-1.855674	-0.081180
N	-0.044964	1.173165	0.575838
N	1.720588	1.919297	-0.675056
N	1.582432	-0.322067	0.167322
N	2.739434	-0.708123	-0.332737
C	-1.710272	-0.661321	0.404450
C	-2.589254	-1.641420	1.176896
C	-2.765688	0.128103	-0.359652
C	-0.829830	0.191207	1.301482
C	-3.720182	-1.918827	0.193190
C	1.130039	0.933095	-0.010705
C	1.167476	3.241774	-0.841526
H	-1.081541	-1.213123	-0.301917
H	-2.969956	-1.169617	2.087795
H	-2.062199	-2.549692	1.470113
H	-3.162650	0.941000	0.268010
H	-2.390052	0.576576	-1.282772
H	-0.166599	-0.437328	1.892634
H	-1.452867	0.747760	2.004129
H	-3.523200	-2.821471	-0.394459
H	-4.681964	-2.056684	0.695896
H	-0.461109	2.084515	0.459942
H	2.605564	1.692937	-1.103219
H	1.871344	3.828685	-1.423772
H	1.021089	3.748766	0.114214
H	0.218890	3.224505	-1.382147

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	1.415825
O1	C12	1.424143
O2	N7	1.233392
O3	N7	1.218436
N4	H24	1.008547
N4	C13	1.335027
N4	C11	1.451487
N5	C14	1.443118
N5	H25	1.008833
N5	C13	1.327669
N6	C13	1.346026
N6	N7	1.318238
C8	C11	1.518765
C8	C10	1.523465
C8	H15	1.094871
C8	C9	1.526393
C9	H17	1.090285
C9	H16	1.094198
C9	C12	1.524346
C10	H19	1.092877
C10	H18	1.101063
C11	H21	1.091622
C11	H20	1.088298
C12	H23	1.093957
C12	H22	1.094943
C14	H27	1.091746
C14	H26	1.085774
C14	H28	1.091964

Solvation input


CPCM Dielectric	-0.04259377Eh
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	-719.85256021	Eh
Nuclear Repulsion	954.17382622	Eh
Electronic Energy	-1674.02638642	Eh
One Electron Energy	-2873.87945949	Eh
Two Electron Energy	1199.85307307	Eh
Potential Energy	-1436.76316732	Eh
Kinetic Energy	716.91060711	Eh
Virial Ratio	2.00410365
Dispersion correction	-0.010548784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.12873	12.96984	-2.15889
y	6.37918	-2.87326	3.50592
z	3.32092	-2.47794	0.84298
μ [Debye]			10.68248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85256021	Eh
Final Single Point Energy	-719.86310899
CPCM Dielectric	-0.04259377	Eh
Nuclear Repulsion	954.17382622	Eh
Dispersion correction	-0.010548784	Eh

Report data

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