dodine_CONF871_octanol

Title:	dodine_CONF871_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401748
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_CONF871_octanol
N	-2.335521	4.004552	0.560150
N	-0.591299	5.347077	1.428704
N	-2.719938	6.189656	1.163761
C	-0.790975	-2.680002	0.586050
C	-0.171649	-4.066354	0.419309
C	-1.390191	-2.116902	-0.698075
C	0.977064	-4.155530	-0.583245
C	-2.203790	-0.840693	-0.502496
C	2.175936	-3.278186	-0.242297
C	-1.397756	0.365697	-0.032320
C	3.356483	-3.493762	-1.181507
C	-2.244940	1.628202	0.057776
C	4.566170	-2.632297	-0.840715
C	-1.467866	2.852320	0.517270
C	5.744526	-2.863512	-1.775081
C	-1.880682	5.103480	1.026740
H	-0.046299	-1.988440	0.990179
H	-1.578290	-2.743046	1.344792
H	-0.956215	-4.768365	0.118287
H	0.184297	-4.414281	1.394484
H	-2.037699	-2.878019	-1.146589
H	-0.599028	-1.926771	-1.430867
H	0.619756	-3.907628	-1.587812
H	1.306030	-5.198495	-0.636228
H	-2.691001	-0.587101	-1.449508
H	-3.013654	-1.033175	0.209875
H	1.887081	-2.222376	-0.267954
H	2.491541	-3.481013	0.787579
H	-0.948620	0.161280	0.944854
H	-0.562064	0.532195	-0.721681
H	3.043786	-3.288140	-2.211389
H	3.648190	-4.549670	-1.159606
H	-3.079106	1.460843	0.746812
H	-2.691582	1.839711	-0.919011
H	4.874523	-2.833896	0.189994
H	4.279493	-1.576442	-0.869724
H	-1.017864	2.626694	1.497627
H	-0.619816	3.004773	-0.167106
H	6.078742	-3.902532	-1.743818
H	5.482565	-2.635101	-2.810172
H	6.597464	-2.237680	-1.507704
H	-0.453741	6.094108	2.091024
H	-0.015136	4.544410	1.622424
H	-2.297320	7.094968	1.023615
H	-3.583003	6.090099	0.653344

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	1.443019
N1	C16	1.277587
N2	H43	1.006859
N2	H42	1.007792
N2	C16	1.372379
N3	H45	1.007630
N3	C16	1.379458
N3	H44	1.008879
C4	H18	1.095230
C4	C6	1.524834
C4	H17	1.093673
C4	C5	1.527527
C5	C7	1.527288
C5	H20	1.094859
C5	H19	1.094978
C6	H21	1.095322
C6	H22	1.095022
C6	C8	1.526075
C7	H24	1.094898
C7	C9	1.524228
C7	H23	1.094659
C8	C10	1.525167
C8	H25	1.094767
C8	H26	1.095628
C9	H28	1.096079
C9	C11	1.523903
C9	H27	1.094911
C10	H29	1.094705
C10	C12	1.523075
C10	H30	1.096048
C11	H32	1.095680
C11	H31	1.095772
C11	C13	1.523681
C12	H33	1.094812
C12	C14	1.521001
C12	H34	1.094686
C13	C15	1.521520
C13	H36	1.094466
C13	H35	1.094571
C14	H38	1.100364
C14	H37	1.102048
C15	H41	1.091173
C15	H40	1.091883
C15	H39	1.091898

Solvation input


CPCM Dielectric	-0.02342803Eh
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	-677.23229623	Eh
Nuclear Repulsion	1066.27419460	Eh
Electronic Energy	-1743.50649083	Eh
One Electron Energy	-3030.83890606	Eh
Two Electron Energy	1287.33241523	Eh
Potential Energy	-1351.01720363	Eh
Kinetic Energy	673.78490740	Eh
Virial Ratio	2.00511645
Dispersion correction	-0.015567511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.54938	-12.48942	1.05996
y	-21.28937	22.30124	1.01187
z	-4.69715	5.28087	0.58372
μ [Debye]			4.00938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23229623	Eh
Final Single Point Energy	-677.24786374
CPCM Dielectric	-0.02342803	Eh
Nuclear Repulsion	1066.2741946	Eh
Dispersion correction	-0.015567511	Eh

Report data

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