dodine_CONF157_octanol

Title:	dodine_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401862
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_CONF157_octanol
N	-1.041030	2.914633	-0.460298
N	-0.077376	1.686717	1.344373
N	1.207006	2.471476	-0.390847
C	-1.078069	-1.651863	0.351933
C	-0.341272	-2.983555	0.294714
C	-2.537847	-1.732610	-0.079656
C	1.081481	-2.921770	0.845380
C	-3.235427	-0.373488	-0.066685
C	2.028321	-2.022848	0.056200
C	-2.834387	0.532184	-1.229418
C	3.451502	-2.047169	0.602923
C	-3.239021	1.992167	-1.048360
C	4.461966	-1.266504	-0.232969
C	-2.400760	2.749537	-0.017987
C	4.186937	0.228738	-0.306678
C	-0.058261	2.378550	0.153067
H	-0.555012	-0.920140	-0.268959
H	-1.036325	-1.266091	1.377388
H	-0.316730	-3.344324	-0.739688
H	-0.906775	-3.731153	0.860803
H	-3.067129	-2.422523	0.585140
H	-2.604582	-2.169809	-1.082596
H	1.496371	-3.934771	0.869704
H	1.048822	-2.586102	1.888323
H	-4.320361	-0.514095	-0.092140
H	-3.024269	0.117504	0.889907
H	2.037823	-2.343293	-0.992426
H	1.652980	-0.994907	0.054425
H	-1.754840	0.484226	-1.398247
H	-3.290414	0.142316	-2.144638
H	3.785137	-3.087560	0.676297
H	3.452499	-1.658518	1.627712
H	-4.292862	2.050561	-0.755776
H	-3.158277	2.514669	-2.005867
H	4.491189	-1.681530	-1.245605
H	5.460428	-1.424743	0.184579
H	-2.844327	3.743082	0.108121
H	-2.520984	2.265983	0.961399
H	3.246544	0.451749	-0.811781
H	4.138753	0.670629	0.691727
H	4.976210	0.747182	-0.854004
H	0.648502	0.995540	1.458036
H	-0.972411	1.339276	1.647852
H	1.971394	2.521489	0.265763
H	1.281759	3.161695	-1.121266

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	1.439361
N1	C16	1.276494
N2	C16	1.377755
N2	H42	1.008734
N2	H43	1.006927
N3	C16	1.380354
N3	H45	1.007721
N3	H44	1.008924
C4	C5	1.523006
C4	H18	1.096413
C4	H17	1.092938
C4	C6	1.524382
C5	H19	1.095785
C5	H20	1.095059
C5	C7	1.526852
C6	H22	1.096123
C6	C8	1.527743
C6	H21	1.094565
C7	H23	1.094941
C7	H24	1.096116
C7	C9	1.525573
C8	H25	1.094303
C8	H26	1.095778
C8	C10	1.527424
C9	H28	1.094325
C9	C11	1.524776
C9	H27	1.096536
C10	H30	1.094342
C10	H29	1.093721
C10	C12	1.525798
C11	H32	1.096012
C11	H31	1.095039
C11	C13	1.526169
C12	H34	1.093777
C12	H33	1.095261
C12	C14	1.529039
C13	H36	1.093761
C13	H35	1.094775
C13	C15	1.522111
C14	H37	1.095348
C14	H38	1.098852
C15	H39	1.090505
C15	H41	1.091468
C15	H40	1.092887

Solvation input


CPCM Dielectric	-0.02208255Eh
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	-677.22673624	Eh
Nuclear Repulsion	1184.81423954	Eh
Electronic Energy	-1862.04097578	Eh
One Electron Energy	-3267.19630189	Eh
Two Electron Energy	1405.15532611	Eh
Potential Energy	-1351.00447136	Eh
Kinetic Energy	673.77773512	Eh
Virial Ratio	2.00511890
Dispersion correction	-0.020844093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.69861	-4.04722	0.65139
y	-10.47451	9.68937	-0.78514
z	0.66833	0.32323	0.99156
μ [Debye]			3.61611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22673624	Eh
Final Single Point Energy	-677.24758033
CPCM Dielectric	-0.02208255	Eh
Nuclear Repulsion	1184.81423954	Eh
Dispersion correction	-0.020844093	Eh

Report data

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