dodine_CONF1160_octanol

Title:	dodine_CONF1160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401904
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_CONF1160_octanol
N	-2.368619	4.119217	0.227537
N	-0.774020	5.502653	1.298683
N	-2.702749	6.386232	0.398860
C	-0.529372	-2.472909	-0.409216
C	0.018437	-3.863989	-0.107021
C	-1.818035	-2.176446	0.349983
C	1.257455	-4.246168	-0.911760
C	-2.463217	-0.835916	0.009753
C	2.491286	-3.402687	-0.609313
C	-1.657382	0.388842	0.430000
C	3.725155	-3.876502	-1.369079
C	-2.388926	1.691627	0.135069
C	4.967152	-3.016476	-1.151891
C	-1.618961	2.932727	0.560944
C	5.490214	-3.030426	0.277778
C	-1.946658	5.255893	0.629996
H	-0.717523	-2.386647	-1.485756
H	0.224064	-1.717215	-0.171106
H	-0.768174	-4.600210	-0.302004
H	0.243895	-3.941699	0.962453
H	-1.624825	-2.223614	1.427524
H	-2.538710	-2.973411	0.139675
H	1.027695	-4.186177	-1.981410
H	1.494276	-5.296895	-0.714508
H	-2.654178	-0.790840	-1.068171
H	-3.445725	-0.787787	0.490186
H	2.301769	-2.354136	-0.860843
H	2.680548	-3.427729	0.468797
H	-1.437738	0.325495	1.501995
H	-0.688081	0.395617	-0.078524
H	3.493288	-3.897589	-2.438877
H	3.949248	-4.911977	-1.089143
H	-3.360163	1.689074	0.640307
H	-2.601055	1.757780	-0.936855
H	4.750858	-1.986216	-1.451846
H	5.758319	-3.364546	-1.821850
H	-1.408810	2.853693	1.639948
H	-0.635048	2.920558	0.068548
H	6.411654	-2.452518	0.366314
H	4.775088	-2.604279	0.982850
H	5.710332	-4.047932	0.608444
H	-0.736480	6.338408	1.860564
H	-0.323499	4.716287	1.737377
H	-2.187040	7.238683	0.240696
H	-3.424886	6.245924	-0.289557

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	1.442535
N1	C16	1.277520
N2	H42	1.007773
N2	C16	1.372266
N2	H43	1.006873
N3	H45	1.007515
N3	H44	1.008784
N3	C16	1.379407
C4	H18	1.093360
C4	C5	1.525293
C4	C6	1.524771
C4	H17	1.096257
C5	H20	1.095739
C5	C7	1.526051
C5	H19	1.094896
C6	H21	1.095742
C6	C8	1.526118
C6	H22	1.094877
C7	H24	1.094998
C7	H23	1.095691
C7	C9	1.524885
C8	H25	1.095636
C8	C10	1.525126
C8	H26	1.094739
C9	H28	1.094883
C9	C11	1.524525
C9	H27	1.094826
C10	H30	1.094617
C10	C12	1.522954
C10	H29	1.096097
C11	H31	1.094840
C11	H32	1.095806
C11	C13	1.526228
C12	C14	1.521363
C12	H34	1.094713
C12	H33	1.094794
C13	H36	1.093592
C13	H35	1.094619
C13	C15	1.522413
C14	H37	1.102116
C14	H38	1.100312
C15	H39	1.091269
C15	H40	1.090932
C15	H41	1.092296

Solvation input


CPCM Dielectric	-0.02344188Eh
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	-677.23211790	Eh
Nuclear Repulsion	1055.23771722	Eh
Electronic Energy	-1732.46983511	Eh
One Electron Energy	-3008.80341146	Eh
Two Electron Energy	1276.33357635	Eh
Potential Energy	-1351.01854429	Eh
Kinetic Energy	673.78642640	Eh
Virial Ratio	2.00511392
Dispersion correction	-0.015162934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.48722	-12.48850	0.99872
y	-21.99726	23.03443	1.03718
z	-1.37580	2.00728	0.63149
μ [Debye]			3.99632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2321179	Eh
Final Single Point Energy	-677.24728083
CPCM Dielectric	-0.02344188	Eh
Nuclear Repulsion	1055.23771722	Eh
Dispersion correction	-0.015162934	Eh

Report data

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