dodine_CONF954_octanol

Title:	dodine_CONF954_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401740
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_CONF954_octanol
N	-2.666360	3.897642	0.525527
N	-0.599531	3.292686	-0.492250
N	-2.039989	4.777582	-1.498160
C	-0.148766	-1.800208	-0.082611
C	0.317163	-2.654040	-1.257394
C	-1.345467	-0.920087	-0.423641
C	1.456383	-3.615827	-0.930096
C	-1.817020	-0.062840	0.744749
C	2.771527	-2.936670	-0.562861
C	-3.045164	0.779763	0.416533
C	3.902270	-3.932940	-0.329716
C	-3.429002	1.768572	1.514626
C	5.256336	-3.291247	-0.038547
C	-2.511042	2.986383	1.630802
C	5.308876	-2.507836	1.265931
C	-1.802405	3.958119	-0.412665
H	0.670437	-1.165985	0.270425
H	-0.408925	-2.454785	0.756892
H	0.621495	-2.001390	-2.083323
H	-0.534194	-3.232563	-1.630486
H	-2.172247	-1.549268	-0.771638
H	-1.087241	-0.267794	-1.265627
H	1.625430	-4.266535	-1.794267
H	1.148347	-4.276858	-0.112279
H	-2.045936	-0.706591	1.601006
H	-0.989948	0.577578	1.070783
H	3.058285	-2.248183	-1.366512
H	2.632825	-2.321071	0.330057
H	-2.885909	1.317573	-0.523436
H	-3.888163	0.108078	0.228906
H	3.997464	-4.570990	-1.214309
H	3.633546	-4.600979	0.496286
H	-3.448666	1.248969	2.478288
H	-4.446830	2.129728	1.342151
H	5.531127	-2.634498	-0.870182
H	6.018903	-4.074637	-0.010608
H	-2.789638	3.521770	2.544068
H	-1.479519	2.652224	1.810866
H	4.631213	-1.652866	1.262678
H	5.039198	-3.137407	2.116765
H	6.312321	-2.121228	1.451924
H	-0.231985	3.152466	-1.420159
H	-0.494833	2.473876	0.083281
H	-1.224611	5.195810	-1.920611
H	-2.771155	5.451562	-1.335449

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	1.440885
N1	C16	1.276824
N2	H43	1.006304
N2	C16	1.376968
N2	H42	1.007853
N3	C16	1.380676
N3	H45	1.007635
N3	H44	1.009069
C4	H17	1.094517
C4	H18	1.095865
C4	C5	1.525200
C4	C6	1.524142
C5	C7	1.526427
C5	H19	1.095778
C5	H20	1.094849
C6	H22	1.095950
C6	H21	1.095690
C6	C8	1.523932
C7	H23	1.094892
C7	C9	1.525031
C7	H24	1.095752
C8	H25	1.095442
C8	H26	1.095665
C8	C10	1.525137
C9	C11	1.524956
C9	H28	1.093391
C9	H27	1.096403
C10	C12	1.526723
C10	H30	1.094080
C10	H29	1.094597
C11	H32	1.095796
C11	C13	1.526448
C11	H31	1.094840
C12	C14	1.529448
C12	H34	1.093689
C12	H33	1.094997
C13	H35	1.094736
C13	H36	1.093613
C13	C15	1.522549
C14	H38	1.099147
C14	H37	1.094673
C15	H41	1.091312
C15	H39	1.090968
C15	H40	1.092247

Solvation input


CPCM Dielectric	-0.02329798Eh
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	-677.22879333	Eh
Nuclear Repulsion	1096.94677118	Eh
Electronic Energy	-1774.17556451	Eh
One Electron Energy	-3091.54829196	Eh
Two Electron Energy	1317.37272745	Eh
Potential Energy	-1351.00499834	Eh
Kinetic Energy	673.77620501	Eh
Virial Ratio	2.00512424
Dispersion correction	-0.017115223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.26461	-12.01173	1.25288
y	-18.32234	17.95779	-0.36455
z	1.48809	-2.21728	-0.72919
μ [Debye]			3.79940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22879333	Eh
Final Single Point Energy	-677.24590856
CPCM Dielectric	-0.02329798	Eh
Nuclear Repulsion	1096.94677118	Eh
Dispersion correction	-0.017115223	Eh

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