Dinotefuran_R_CONF6_octanol

Title:	Dinotefuran_R_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352925
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_CONF6_octanol
O	-3.745979	-1.648867	0.519066
O	3.513986	-0.157681	-0.279467
O	2.777205	-1.550896	1.158677
N	-0.171999	1.452640	-0.115826
N	1.867082	1.665258	-1.123549
N	1.403213	-0.045781	0.488488
N	2.605280	-0.582497	0.438674
C	-2.242787	0.093254	-0.023021
C	-1.746185	-1.239661	-0.618064
C	-3.385158	-0.343573	0.912122
C	-1.189605	0.881157	0.744993
C	-2.536129	-2.287638	0.159795
C	1.082012	1.021108	-0.267601
C	1.457512	2.796098	-1.921151
H	-2.642020	0.731434	-0.815389
H	-0.671768	-1.383044	-0.503990
H	-1.973369	-1.295797	-1.683060
H	-3.046363	-0.335240	1.959502
H	-4.264169	0.299303	0.845600
H	-0.713649	0.255575	1.496778
H	-1.667683	1.709692	1.272967
H	-2.770698	-3.181547	-0.419897
H	-1.982871	-2.603235	1.055204
H	-0.469494	2.236916	-0.675352
H	2.808322	1.312596	-1.209209
H	0.629627	2.548574	-2.588745
H	2.300692	3.095525	-2.536231
H	1.171969	3.651527	-1.305717

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	1.414511
O1	C10	1.410134
O2	N7	1.233670
O3	N7	1.218917
N4	H24	1.008296
N4	C13	1.334840
N4	C11	1.450215
N5	C14	1.443162
N5	H25	1.008782
N5	C13	1.328123
N6	N7	1.317388
N6	C13	1.346511
C8	C11	1.523098
C8	H15	1.092935
C8	C9	1.541866
C8	C10	1.539585
C9	H16	1.089928
C9	C12	1.525560
C9	H17	1.090404
C10	H18	1.100843
C10	H19	1.091043
C11	H20	1.087689
C11	H21	1.092605
C12	H23	1.098842
C12	H22	1.090935
C14	H28	1.091812
C14	H27	1.085787
C14	H26	1.091945

Solvation input


CPCM Dielectric	-0.04198713Eh
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	-719.85094629	Eh
Nuclear Repulsion	960.29152049	Eh
Electronic Energy	-1680.14246677	Eh
One Electron Energy	-2886.20082828	Eh
Two Electron Energy	1206.05836151	Eh
Potential Energy	-1436.76653619	Eh
Kinetic Energy	716.91558990	Eh
Virial Ratio	2.00409442
Dispersion correction	-0.010756008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.68760	10.91632	-1.77127
y	6.61574	-2.85010	3.76563
z	-4.81741	2.85564	-1.96177
μ [Debye]			11.69392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.85094629	Eh
Final Single Point Energy	-719.86170229
CPCM Dielectric	-0.04198713	Eh
Nuclear Repulsion	960.29152049	Eh
Dispersion correction	-0.010756008	Eh

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