dodine_CONF552_octanol

Title:	dodine_CONF552_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401791
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_CONF552_octanol
N	-2.608115	4.170090	0.307605
N	-1.931114	4.644695	2.523564
N	-2.239712	6.335558	0.987367
C	-0.612101	-2.506600	0.369541
C	0.586530	-2.386117	-0.565206
C	-1.853462	-1.747074	-0.091457
C	1.776731	-3.226905	-0.117529
C	-1.697246	-0.230163	-0.132263
C	2.979248	-3.116748	-1.047019
C	-2.993895	0.472790	-0.523752
C	4.168179	-3.957302	-0.596910
C	-2.878581	1.981672	-0.709510
C	5.372878	-3.847937	-1.523533
C	-2.550235	2.750486	0.562924
C	6.553896	-4.691191	-1.065199
C	-2.274901	4.979504	1.238245
H	-0.328329	-2.165279	1.371097
H	-0.869437	-3.565462	0.475197
H	0.898413	-1.340048	-0.644167
H	0.287003	-2.690378	-1.574632
H	-2.685067	-1.995993	0.575851
H	-2.148118	-2.105863	-1.083962
H	1.471769	-4.276587	-0.043329
H	2.072656	-2.926011	0.893598
H	-1.357443	0.120164	0.848005
H	-0.913315	0.049074	-0.843557
H	2.683991	-3.418511	-2.058029
H	3.284697	-2.067345	-1.121574
H	-3.358546	0.035179	-1.458618
H	-3.763543	0.257056	0.226064
H	3.863543	-5.007187	-0.523389
H	4.462987	-3.656969	0.414758
H	-3.825045	2.363385	-1.102912
H	-2.121272	2.203443	-1.468604
H	5.680108	-2.800080	-1.596783
H	5.080762	-4.149031	-2.534426
H	-3.265173	2.446634	1.343172
H	-1.562077	2.433315	0.929781
H	6.290288	-5.749500	-1.011756
H	7.401083	-4.599797	-1.746738
H	6.897906	-4.389606	-0.073722
H	-1.361553	5.303213	3.030732
H	-1.661778	3.688598	2.687292
H	-2.489978	6.934051	1.759989
H	-2.719484	6.592773	0.139580

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	1.443542
N1	C16	1.277605
N2	H43	1.006713
N2	H42	1.007604
N2	C16	1.371981
N3	C16	1.379515
N3	H45	1.007514
N3	H44	1.008847
C4	C5	1.524790
C4	H17	1.095509
C4	H18	1.094794
C4	C6	1.526557
C5	C7	1.524440
C5	H19	1.094425
C5	H20	1.096007
C6	C8	1.525479
C6	H21	1.094910
C6	H22	1.095727
C7	H24	1.095667
C7	C9	1.523855
C7	H23	1.095600
C8	H26	1.094742
C8	C10	1.526010
C8	H25	1.095044
C9	H27	1.095618
C9	H28	1.095493
C9	C11	1.524036
C10	H30	1.095958
C10	C12	1.524640
C10	H29	1.094737
C11	H31	1.095658
C11	H32	1.095712
C11	C13	1.523775
C12	H34	1.094953
C12	H33	1.093739
C12	C14	1.522490
C13	H36	1.094483
C13	C15	1.521825
C13	H35	1.094422
C14	H38	1.100744
C14	H37	1.101022
C15	H39	1.091954
C15	H40	1.091134
C15	H41	1.091935

Solvation input


CPCM Dielectric	-0.02363695Eh
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	-677.23341438	Eh
Nuclear Repulsion	1044.31863860	Eh
Electronic Energy	-1721.55205298	Eh
One Electron Energy	-2986.87542511	Eh
Two Electron Energy	1265.32337213	Eh
Potential Energy	-1351.01616787	Eh
Kinetic Energy	673.78275349	Eh
Virial Ratio	2.00512133
Dispersion correction	-0.014867833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.90795	-14.50666	0.40130
y	-23.00706	23.46904	0.46199
z	-3.76673	5.20719	1.44046
μ [Debye]			3.97805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23341438	Eh
Final Single Point Energy	-677.24828222
CPCM Dielectric	-0.02363695	Eh
Nuclear Repulsion	1044.3186386	Eh
Dispersion correction	-0.014867833	Eh

Report data

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