dodine_CONF56_octanol

Title:	dodine_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401787
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF56_octanol
N	-1.049061	2.052574	0.529854
N	0.344388	3.553203	-0.660553
N	1.240036	1.862529	0.620478
C	-1.749126	-3.086915	0.066700
C	-0.421099	-2.737575	0.735466
C	-2.434251	-1.933535	-0.663360
C	0.632268	-2.156785	-0.201082
C	-2.683850	-0.703797	0.199790
C	1.963061	-1.908517	0.498445
C	-3.426122	0.401348	-0.547386
C	3.013373	-1.261372	-0.395178
C	-3.469902	1.750592	0.173650
C	4.327026	-0.990580	0.327218
C	-2.240483	2.627343	-0.041064
C	5.343682	-0.260107	-0.536597
C	0.096219	2.486746	0.165467
H	-2.429170	-3.481787	0.828685
H	-1.587480	-3.905600	-0.642202
H	-0.020833	-3.643343	1.202942
H	-0.592289	-2.034491	1.557046
H	-3.385683	-2.294064	-1.069247
H	-1.837046	-1.640593	-1.533429
H	0.275287	-1.211955	-0.624821
H	0.783114	-2.832649	-1.050474
H	-3.260666	-0.987481	1.088076
H	-1.737799	-0.307018	0.568402
H	1.793687	-1.266828	1.370928
H	2.350876	-2.854367	0.892743
H	-2.969319	0.544292	-1.534282
H	-4.448274	0.062833	-0.745534
H	2.618155	-0.318696	-0.788917
H	3.201026	-1.899517	-1.265723
H	-3.632024	1.599470	1.246056
H	-4.333550	2.318661	-0.184395
H	4.753367	-1.936646	0.675210
H	4.128049	-0.400265	1.227700
H	-2.153955	2.801206	-1.126545
H	-2.447928	3.614405	0.396443
H	6.279517	-0.092539	-0.000745
H	5.580832	-0.824681	-1.440787
H	4.967446	0.716252	-0.849717
H	1.216914	3.548293	-1.165190
H	-0.426405	3.898255	-1.208671
H	2.038064	2.459927	0.776735
H	1.072796	1.236677	1.392748

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C14	1.440761
N1	C16	1.277869
N2	H42	1.007960
N2	C16	1.371578
N2	H43	1.006785
N3	H44	1.009034
N3	C16	1.380217
N3	H45	1.007998
C4	H18	1.094951
C4	C6	1.527308
C4	H17	1.094991
C4	C5	1.527397
C5	H19	1.095063
C5	H20	1.094818
C5	C7	1.524474
C6	C8	1.523018
C6	H22	1.095212
C6	H21	1.095422
C7	C9	1.523806
C7	H23	1.095305
C7	H24	1.095908
C8	H26	1.090101
C8	H25	1.096469
C8	C10	1.526625
C9	H28	1.095675
C9	H27	1.096211
C9	C11	1.523323
C10	H30	1.094829
C10	H29	1.096844
C10	C12	1.530447
C11	H32	1.095578
C11	C13	1.523440
C11	H31	1.095384
C12	C14	1.525210
C12	H33	1.095069
C12	H34	1.093977
C13	H36	1.094957
C13	H35	1.094489
C13	C15	1.520972
C14	H38	1.099426
C14	H37	1.102717
C15	H39	1.091331
C15	H41	1.092188
C15	H40	1.092036

Solvation input


CPCM Dielectric	-0.02074990Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.22849495	Eh
Nuclear Repulsion	1169.91535098	Eh
Electronic Energy	-1847.14384593	Eh
One Electron Energy	-3238.59471410	Eh
Two Electron Energy	1391.45086817	Eh
Potential Energy	-1351.01394132	Eh
Kinetic Energy	673.78544637	Eh
Virial Ratio	2.00511001
Dispersion correction	-0.019128710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.35270	-4.36574	0.98696
y	-8.77075	9.79477	1.02401
z	-2.14593	1.47613	-0.66980
μ [Debye]			3.99582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22849495	Eh
Final Single Point Energy	-677.24762366
CPCM Dielectric	-0.0207499	Eh
Nuclear Repulsion	1169.91535098	Eh
Dispersion correction	-0.019128710	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License