Dinotefuran_R_CONF5_octanol

Title:	Dinotefuran_R_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352926
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_CONF5_octanol
O	-3.113916	0.820621	-0.374926
O	3.698165	0.575582	-0.291276
O	3.787904	-1.524830	-0.657287
N	-0.235208	-0.030790	0.247850
N	1.378480	1.583636	0.337617
N	1.859319	-0.713623	-0.179560
N	3.149375	-0.525280	-0.377351
C	-2.277849	-1.351060	-0.081212
C	-2.984439	-0.900410	1.217488
C	-2.802747	-0.346090	-1.114023
C	-0.758325	-1.366709	0.014186
C	-3.749849	0.360384	0.804254
C	1.047380	0.312907	0.133344
C	0.437956	2.622290	0.683104
H	-2.575934	-2.363839	-0.355059
H	-2.263401	-0.683747	2.008655
H	-3.654458	-1.668137	1.602580
H	-2.078002	-0.089248	-1.889208
H	-3.699246	-0.739034	-1.611460
H	-0.342759	-1.761885	-0.913027
H	-0.447349	-2.041614	0.815816
H	-4.803837	0.129200	0.604251
H	-3.716987	1.156606	1.548999
H	-0.900762	0.692236	0.476300
H	2.355275	1.811280	0.236840
H	-0.339513	2.741785	-0.074344
H	0.981539	3.559747	0.750434
H	-0.037515	2.439864	1.649001

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	1.415735
O1	C12	1.416578
O2	N7	1.233076
O3	N7	1.218681
N4	C13	1.332768
N4	H24	1.008919
N4	C11	1.453592
N5	C14	1.443173
N5	H25	1.008021
N5	C13	1.328950
N6	C13	1.345703
N6	N7	1.318650
C8	C10	1.533682
C8	C11	1.522596
C8	H15	1.090673
C8	C9	1.545631
C9	H16	1.092146
C9	H17	1.089324
C9	C12	1.531736
C10	H18	1.091849
C10	H19	1.097980
C11	H21	1.093075
C11	H20	1.090222
C12	H22	1.097423
C12	H23	1.090731
C14	H27	1.085745
C14	H28	1.091929
C14	H26	1.092000

Solvation input


CPCM Dielectric	-0.03778469Eh
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	-719.85210940	Eh
Nuclear Repulsion	966.87533767	Eh
Electronic Energy	-1686.72744706	Eh
One Electron Energy	-2899.06529926	Eh
Two Electron Energy	1212.33785220	Eh
Potential Energy	-1436.76036227	Eh
Kinetic Energy	716.90825288	Eh
Virial Ratio	2.00410632
Dispersion correction	-0.011115792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.17533	16.03134	-4.14399
y	3.14836	-1.69139	1.45698
z	4.26823	-3.00274	1.26549
μ [Debye]			11.61935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.8521094	Eh
Final Single Point Energy	-719.86322519
CPCM Dielectric	-0.03778469	Eh
Nuclear Repulsion	966.87533767	Eh
Dispersion correction	-0.011115792	Eh

Report data

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